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Peer-reviewed journal articles
2019
[146]
L. Agnetta, M. Bermudez, F. Riefolo, C. Matera, E. Claro, R. Messerer, T. Littmann, G. Wolber, U. Holzgrabe, and M. Decker. Fluorination of Photoswitchable Muscarinic Agonists Tunes Receptor Pharmacology and Photochromic Properties, J Med Chem, :e-pub ahead of print, 2019.
Links:
[doi:10.1021/acs.jmedchem.8b01822]
[show BibTeX]
x
@article{RN264,
author = {Agnetta, Luca and Bermudez, Marcel and
Riefolo, Fabio and Matera, Carlo and
Claro, Enrique and Messerer, Regina and
Littmann, Timo and Wolber, Gerhard and
Holzgrabe, Ulrike and Decker, Michael},
title = {Fluorination of Photoswitchable
Muscarinic Agonists Tunes Receptor
Pharmacology and Photochromic Properties},
journal = {Journal of Medicinal Chemistry},
pages = {e-pub ahead of print},
ISSN = {0022-2623},
DOI = {10.1021/acs.jmedchem.8b01822},
url = {https://doi.org/10.1021/acs.jmedchem.8b01822},
year = {2019},
type = {Journal Article}
}
[145]
M. Bermudez, T. N. Nguyen, C. Omieczynski, and G. Wolber. Strategies for the discovery of biased GPCR ligands, Drug Discov Today, :e-pub ahead of print, 2019.
Links:
[doi:10.1016/j.drudis.2019.02.010]
[show BibTeX]
x
@article{RN267,
author = {Bermudez, Marcel and Nguyen, Trung Ngoc
and Omieczynski, Christian and Wolber,
Gerhard},
title = {Strategies for the discovery of biased
GPCR ligands},
journal = {Drug Discovery Today},
pages = {e-pub ahead of print},
ISSN = {1359-6446},
DOI = {10.1016/j.drudis.2019.02.010},
url = {http://www.sciencedirect.com/science/article/pii/S1359644618302186},
year = {2019},
type = {Journal Article}
}
[144]
A. Nass, D. Schaller, and G. Wolber. Assessment of Flexible Shape Complementarity: New Opportunities to Explain and Induce Selectivity in Ligands of Protein Tyrosine Phosphatase 1B, Mol Inform, :e-pub ahead of print, 2019.
Links:
[doi:10.1002/minf.201800141]
[show BibTeX]
x
@article{RN268,
author = {Nass, A. and Schaller, D. and Wolber,
G.},
title = {Assessment of Flexible Shape
Complementarity: New Opportunities to
Explain and Induce Selectivity in Ligands
of Protein Tyrosine Phosphatase 1B},
journal = {Mol Inform},
pages = {e-pub ahead of print},
ISSN = {1868-1751 (Electronic) 1868-1743
(Linking)},
DOI = {10.1002/minf.201800141},
url = {https://www.ncbi.nlm.nih.gov/pubmed/30725529},
year = {2019},
type = {Journal Article}
}
[143]
N. K. Wenke, J. Kreye, E. Andrzejak, A. van Casteren, J. Leubner, M. S. Murgueitio, S. M. Reincke, C. Secker, L. Schmidl, C. Geis, F. Ackermann, M. Nikolaus, C. C. Garner, H. Wardemann, G. Wolber, and H. Prüss. NMDA receptor dysfunction via unmutated human antibodies against the NR1 subunit, Ann Neurol, :e-pub ahead of print, 2019.
Links:
[doi:10.1002/ana.25460]
[show BibTeX]
x
@article{RN266,
author = {Wenke, Nina Kerstin and Kreye, Jakob and
Andrzejak, Ewa and van Casteren, Adriana
and Leubner, Jonas and Murgueitio, Manuela
S. and Reincke, S. Momsen and Secker,
Christopher and Schmidl, Lars and Geis,
Christian and Ackermann, Frauke and
Nikolaus, Marc and Garner, Craig C. and
Wardemann, Hedda and Wolber, Gerhard and
Prüss, Harald},
title = {NMDA receptor dysfunction via unmutated
human antibodies against the NR1 subunit},
journal = {Annals of neurology},
pages = {e-pub ahead of print},
ISSN = {0364-5134},
DOI = {10.1002/ana.25460},
url = {http://europepmc.org/abstract/MED/30843274
https://doi.org/10.1002/ana.25460},
year = {2019},
type = {Journal Article}
}
[142]
O. Zierau, A. Kolodziejczyk, G. Vollmer, D. Machalz, G. Wolber, D. Thieme, and A. M. Keiler. Comparison of the three SARMs RAD-140, GLPG0492 and GSK-2881078 in two different in vitro bioassays, and in an in silico androgen receptor binding assay, The Journal of Steroid Biochemistry and Molecular Biology, 189:81-86, 2019.
Links:
[doi:10.1016/j.jsbmb.2019.02.014]
[show BibTeX]
x
@article{RN265,
author = {Zierau, Oliver and Kolodziejczyk, Annika
and Vollmer, Günter and Machalz, David
and Wolber, Gerhard and Thieme, Detlef and
Keiler, Annekathrin Martina},
title = {Comparison of the three SARMs RAD-140,
GLPG0492 and GSK-2881078 in two different
in vitro bioassays, and in an in silico
androgen receptor binding assay},
journal = {The Journal of Steroid Biochemistry and
Molecular Biology},
volume = {189},
pages = {81-86},
ISSN = {0960-0760},
DOI = {10.1016/j.jsbmb.2019.02.014},
url = {http://www.sciencedirect.com/science/article/pii/S0960076018306885},
year = {2019},
type = {Journal Article}
}
[back to top]2018
[141]
M. Grabowski, M. S. Murgueitio, M. Bermudez, J. Rademann, G. Wolber, and G. Weindl. Identification of a pyrogallol derivative as a potent and selective human TLR2 antagonist by structure-based virtual screening, Biochem Pharmacol, 154:148-160, 2018.
Links:
[doi:10.1016/j.bcp.2018.04.018]
[show BibTeX]
x
@article{RN260,
author = {Grabowski, Maria and Murgueitio, Manuela
S. and Bermudez, Marcel and Rademann,
Jörg and Wolber, Gerhard and Weindl,
Günther},
title = {Identification of a pyrogallol derivative
as a potent and selective human TLR2
antagonist by structure-based virtual
screening},
journal = {Biochemical Pharmacology},
volume = {154},
pages = {148-160},
ISSN = {0006-2952},
DOI = {10.1016/j.bcp.2018.04.018},
url = {http://www.sciencedirect.com/science/article/pii/S0006295218301618},
year = {2018},
type = {Journal Article}
}
[140]
A. M. Keiler, O. Zierau, S. Wolf, P. Diel, W. Schänzer, G. Vollmer, D. Machalz, G. Wolber, and M. K. Parr. Androgen- and estrogen-receptor mediated activities of 4-hydroxytestosterone, 4-hydroxyandrostenedione and their human metabolites in yeast based assays, Toxicol Lett, 292:39-45, 2018.
Links:
[doi:10.1016/j.toxlet.2018.04.026]
[show BibTeX]
x
@article{RN256,
author = {Keiler, Annekathrin Martina and Zierau,
Oliver and Wolf, Sylvi and Diel, Patrick
and Schänzer, Wilhelm and Vollmer,
Günter and Machalz, David and Wolber,
Gerhard and Parr, Maria Kristina},
title = {Androgen- and estrogen-receptor mediated
activities of 4-hydroxytestosterone,
4-hydroxyandrostenedione and their human
metabolites in yeast based assays},
journal = {Toxicology Letters},
volume = {292},
pages = {39-45},
ISSN = {0378-4274},
DOI = {10.1016/j.toxlet.2018.04.026},
url = {http://www.sciencedirect.com/science/article/pii/S0378427418301644},
year = {2018},
type = {Journal Article}
}
[139]
J. Liu, L. Chen, J. F. Joseph, A. Naß, A. Stoll, X. de la Torre, F. Botrè, G. Wolber, M. K. Parr, and M. Bureik. Combined chemical and biotechnological production of 20βOH-NorDHCMT, a long-term metabolite of Oral-Turinabol (DHCMT), J Inorg Biochem, 183:165-171, 2018.
Links:
[doi:10.1016/j.jinorgbio.2018.02.020]
[show BibTeX]
x
@article{RN257,
author = {Liu, Jiaxin and Chen, Lei and Joseph, Jan
Felix and Naß, Alexandra and Stoll, Anna
and de la Torre, Xavier and Botrè,
Francesco and Wolber, Gerhard and Parr,
Maria Kristina and Bureik, Matthias},
title = {Combined chemical and biotechnological
production of 20βOH-NorDHCMT, a long-term
metabolite of Oral-Turinabol (DHCMT)},
journal = {Journal of Inorganic Biochemistry},
volume = {183},
pages = {165-171},
ISSN = {0162-0134},
DOI = {10.1016/j.jinorgbio.2018.02.020},
url = {http://www.sciencedirect.com/science/article/pii/S0162013417308516},
year = {2018},
type = {Journal Article}
}
[138]
R. Maccari, A. Del Corso, P. Paoli, I. Adornato, G. Lori, F. Balestri, M. Cappiello, A. Naß, G. Wolber, and R. Ottana. An investigation on 4-thiazolidinone derivatives as dual inhibitors of aldose reductase and protein tyrosine phosphatase 1B, in the search for potential agents for the treatment of type 2 diabetes mellitus and its complications, Bioorg Med Chem Lett, :, 2018.
Links:
[doi:10.1016/j.bmcl.2018.10.024]
[show BibTeX]
x
@article{RN261,
author = {Maccari, Rosanna and Del Corso, Antonella
and Paoli, Paolo and Adornato, Ilenia and
Lori, Giulia and Balestri, Francesco and
Cappiello, Mario and Naß, Alexandra and
Wolber, Gerhard and Ottana, Rosaria},
title = {An investigation on 4-thiazolidinone
derivatives as dual inhibitors of aldose
reductase and protein tyrosine phosphatase
1B, in the search for potential agents for
the treatment of type 2 diabetes mellitus
and its complications},
journal = {Bioorganic & Medicinal Chemistry
Letters},
ISSN = {0960-894X},
DOI = {10.1016/j.bmcl.2018.10.024},
url = {http://www.sciencedirect.com/science/article/pii/S0960894X18308254},
year = {2018},
type = {Journal Article}
}
[137]
R. Maccari, R. Ettari, I. Adornato, A. Naß, G. Wolber, A. Bitto, F. Mannino, F. Aliquo, G. Bruno, F. Nicolo, S. Previti, S. Grasso, M. Zappala, and R. Ottana. Identification of 2-thioxoimidazolidin-4-one derivatives as novel noncovalent proteasome and immunoproteasome inhibitors, Bioorg Med Chem Lett, 28(3):278-283, 2018.
Links:
[doi:10.1016/j.bmcl.2017.12.053]
[show BibTeX]
x
@article{RN251,
author = {Maccari, Rosanna and Ettari, Roberta and
Adornato, Ilenia and Naß, Alexandra and
Wolber, Gerhard and Bitto, Alessandra and
Mannino, Federica and Aliquo, Federica and
Bruno, Giuseppe and Nicolo, Francesco and
Previti, Santo and Grasso, Silvana and
Zappala, Maria and Ottana, Rosaria},
title = {Identification of
2-thioxoimidazolidin-4-one derivatives as
novel noncovalent proteasome and
immunoproteasome inhibitors},
journal = {Bioorganic & Medicinal Chemistry
Letters},
volume = {28},
number = {3},
pages = {278-283},
ISSN = {0960-894X},
DOI = {10.1016/j.bmcl.2017.12.053},
url = {http://www.sciencedirect.com/science/article/pii/S0960894X17312271
https://www.sciencedirect.com/science/article/pii/S0960894X17312271?via%3Dihub},
year = {2018},
type = {Journal Article}
}
[136]
D. Schaller, M. G. Gündüz, F. X. Zhang, G. W. Zamponi, and G. Wolber. Binding mechanism investigations guiding the synthesis of novel condensed 1,4-dihydropyridine derivatives with L-/T-type calcium channel blocking activity, Eur J Med Chem, 155:1-12, 2018.
Links:
[doi:10.1016/j.ejmech.2018.05.032]
[show BibTeX]
x
@article{RN258,
author = {Schaller, David and Gündüz, Miyase
Gözde and Zhang, Fang Xiong and Zamponi,
Gerald W. and Wolber, Gerhard},
title = {Binding mechanism investigations guiding
the synthesis of novel condensed
1,4-dihydropyridine derivatives with
L-/T-type calcium channel blocking
activity},
journal = {European Journal of Medicinal Chemistry},
volume = {155},
pages = {1-12},
ISSN = {0223-5234},
DOI = {10.1016/j.ejmech.2018.05.032},
url = {https://www.sciencedirect.com/science/article/pii/S0223523418304458},
year = {2018},
type = {Journal Article}
}
[135]
R. Schulz, A. Atef, D. Becker, F. Gottschalk, C. Tauber, S. Wagner, C. Arkona, A. A. Abdel-Hafez, H. H. Farag, J. Rademann, and G. Wolber. Phenylthiomethyl ketone-based fragments show selective and irreversible inhibition of enteroviral 3C proteases, J Med Chem, 61(3):1218-1230, 2018.
Links:
[doi:10.1021/acs.jmedchem.7b01440]
[show BibTeX]
x
@article{RN252,
author = {Schulz, Robert and Atef, Amira and
Becker, Daniel and Gottschalk, Franziska
and Tauber, Carolin and Wagner, Stefan and
Arkona, Christoph and Abdel-Hafez, Atef A.
and Farag, Hassan H. and Rademann, Jörg
and Wolber, Gerhard},
title = {Phenylthiomethyl ketone-based fragments
show selective and irreversible inhibition
of enteroviral 3C proteases},
journal = {Journal of Medicinal Chemistry},
volume = {61},
number = {3},
pages = {1218-1230},
ISSN = {0022-2623},
DOI = {10.1021/acs.jmedchem.7b01440},
url = {http://dx.doi.org/10.1021/acs.jmedchem.7b01440
https://pubs.acs.org/doi/pdfplus/10.1021/acs.jmedchem.7b01440},
year = {2018},
type = {Journal Article}
}
[134]
A. Tkachenko, M. Bermudez, S. Irmer-Stooff, D. Genkinger, F. Henkler-Stephani, G. Wolber, and A. Luch. Nuclear transport of the human aryl hydrocarbon receptor and subsequent gene induction relies on its residue histidine 291, Arch Toxicol, 92(3):1151-1160, 2018.
Links:
[doi:10.1007/s00204-017-2129-0]
[show BibTeX]
x
@article{RN249,
author = {Tkachenko, A. and Bermudez, M. and
Irmer-Stooff, S. and Genkinger, D. and
Henkler-Stephani, F. and Wolber, G. and
Luch, A.},
title = {Nuclear transport of the human aryl
hydrocarbon receptor and subsequent gene
induction relies on its residue histidine
291},
journal = {Archives of Toxicology},
volume = {92},
number = {3},
pages = {1151-1160},
ISSN = {1432-0738},
DOI = {10.1007/s00204-017-2129-0},
url = {https://doi.org/10.1007/s00204-017-2129-0
https://link.springer.com/content/pdf/10.1007%2Fs00204-017-2129-0.pdf},
year = {2018},
type = {Journal Article}
}
[133]
F. Yang, D. Machalz, S. Wang, Z. Li, G. Wolber, and M. Bureik. A common polymorphic variant of UGT1A5 displays increased activity due to optimized cofactor binding, Febs Lett, 592(11):1837-1846, 2018.
Links:
[doi:10.1002/1873-3468.13072]
[show BibTeX]
x
@article{RN259,
author = {Yang, Fan and Machalz, David and Wang,
Sisi and Li, Zhengyi and Wolber, Gerhard
and Bureik, Matthias},
title = {A common polymorphic variant of UGT1A5
displays increased activity due to
optimized cofactor binding},
journal = {FEBS Letters},
volume = {592},
number = {11},
pages = {1837-1846},
DOI = {10.1002/1873-3468.13072},
url = {https://febs.onlinelibrary.wiley.com/doi/abs/10.1002/1873-3468.13072},
year = {2018},
type = {Journal Article}
}
[back to top]2017
[132]
H. A. Abuelizz, R. Al-Salahi, J. Al-Asri, J. Mortier, M. Marzouk, E. Ezzeldin, A. A. Ali, M. G. Khalil, G. Wolber, H. A. Ghabbour, A. A. Almehizia, and G. A. Abdel Jaleel. Synthesis, crystallographic characterization, molecular docking and biological activity of isoquinoline derivatives, Chem Cent J, 11(1):103, 2017.
Links:
[doi:10.1186/s13065-017-0321-1]
[show BibTeX]
x
@article{RN207,
author = {Abuelizz, Hatem A. and Al-Salahi, Rashad
and Al-Asri, Jamil and Mortier, Jérémie
and Marzouk, Mohamed and Ezzeldin, Essam
and Ali, Azza A. and Khalil, Mona G. and
Wolber, Gerhard and Ghabbour, Hazem A. and
Almehizia, Abdulrahman A. and Abdel
Jaleel, Gehad A.},
title = {Synthesis, crystallographic
characterization, molecular docking and
biological activity of isoquinoline
derivatives},
journal = {Chemistry Central Journal},
volume = {11},
number = {1},
pages = {103},
ISSN = {1752-153X},
DOI = {10.1186/s13065-017-0321-1},
url = {https://doi.org/10.1186/s13065-017-0321-1
https://ccj.springeropen.com/track/pdf/10.1186/s13065-017-0321-1?site= ccj.springeropen.com},
year = {2017},
type = {Journal Article}
}
[131]
M. Bermudez, A. Bock, F. Krebs, U. Holzgrabe, K. Mohr, M. J. Lohse, and G. Wolber. Ligand-specific restriction of extracellular conformational dynamics constrains signaling of the M2 muscarinic receptor, ACS Chem Biol, 12(7):1743-1748, 2017.
Links:
[doi:10.1021/acschembio.7b00275]
[show BibTeX]
x
@article{RN203,
author = {Bermudez, Marcel and Bock, Andreas and
Krebs, Fabian and Holzgrabe, Ulrike and
Mohr, Klaus and Lohse, Martin J. and
Wolber, Gerhard},
title = {Ligand-specific restriction of
extracellular conformational dynamics
constrains signaling of the M2 muscarinic
receptor},
journal = {ACS Chemical Biology},
volume = {12},
number = {7},
pages = {1743-1748},
DOI = {10.1021/acschembio.7b00275},
url = {http://pubs.acs.org/doi/pdfplus/10.1021/acschembio.7b00275},
year = {2017},
type = {Journal Article}
}
[130]
J. Mortier, J. R. C. Prévost, D. Sydow, S. Teuchert, C. Omieczynski, M. Bermudez, R. Frédérick, and G. Wolber. Arginase Structure and Inhibition: Catalytic Site Plasticity Reveals New Modulation Possibilities, Scientific Reports, 7(1):13616, 2017.
Links:
[doi:10.1038/s41598-017-13366-4]
[show BibTeX]
x
@article{RN248,
author = {Mortier, Jérémie and Prévost, Julien
R. C. and Sydow, Dominique and Teuchert,
Sabine and Omieczynski, Christian and
Bermudez, Marcel and Frédérick, Raphaël
and Wolber, Gerhard},
title = {Arginase Structure and Inhibition:
Catalytic Site Plasticity Reveals New
Modulation Possibilities},
journal = {Scientific Reports},
volume = {7},
number = {1},
pages = {13616},
ISSN = {2045-2322},
DOI = {10.1038/s41598-017-13366-4},
url = {https://doi.org/10.1038/s41598-017-13366-4
https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5648838/pdf/41598_2017_Article_13366.pdf},
year = {2017},
type = {Journal Article}
}
[129]
M. S. Murgueitio, S. Ebner, P. Hörtnagl, C. Rakers, R. Bruckner, P. Henneke, G. Wolber, and S. Santos-Sierra. Enhanced immunostimulatory activity of in silico discovered agonists of Toll-like receptor 2 (TLR2), Biochimica et Biophysica Acta (BBA) - General Subjects, 1861(11):2680-2689, 2017.
Links:
[doi:10.1016/j.bbagen.2017.07.011]
[show BibTeX]
x
@article{RN205,
author = {Murgueitio, M. S. and Ebner, S. and
Hörtnagl, P. and Rakers, C. and Bruckner,
R. and Henneke, P. and Wolber, G. and
Santos-Sierra, S.},
title = {Enhanced immunostimulatory activity of in
silico discovered agonists of Toll-like
receptor 2 (TLR2)},
journal = {Biochimica et Biophysica Acta (BBA) -
General Subjects},
volume = {1861},
number = {11},
pages = {2680-2689},
ISSN = {0304-4165},
DOI = {10.1016/j.bbagen.2017.07.011},
url = {http://www.sciencedirect.com/science/article/pii/S0304416517302222
https://ac.els-cdn.com/S0304416517302222/1-s2.0-S0304416517302222-main.pdf?_tid= 0e5b1604-ba65-11e7-9947-00000aab0f27&acdnat=1509033065_be28cc321c81e00bd2ec48eb34559e40},
year = {2017},
type = {Journal Article}
}
[128]
M. S. Murgueitio, C. Rakers, A. Frank, and G. Wolber. Balancing Inflammation: Computational Design of Small-Molecule Toll-like Receptor Modulators, Trends Pharmacol Sci, 38(2):155-168, 2017.
Links:
[doi:10.1016/j.tips.2016.10.007]
[show BibTeX]
x
@article{RN201,
author = {Murgueitio, Manuela S. and Rakers,
Christin and Frank, Anne and Wolber,
Gerhard},
title = {Balancing Inflammation: Computational
Design of Small-Molecule Toll-like
Receptor Modulators},
journal = {Trends in Pharmacological Sciences},
volume = {38},
number = {2},
pages = {155-168},
ISSN = {0165-6147},
DOI = {10.1016/j.tips.2016.10.007},
url = {http://dx.doi.org/10.1016/j.tips.2016.10.007
http://ac.els-cdn.com/S0165614716301377/1-s2.0-S0165614716301377-main.pdf?_tid= 8ea85ae0-b7c0-11e6-8b76-00000aab0f27&acdnat=1480595013_5bb0b3aaeb0d4f16e65dd6468b9b7091},
year = {2017},
type = {Journal Article}
}
[127]
R. Ottana, P. Paoli, A. Naß, G. Lori, V. Cardile, I. Adornato, A. Rotondo, A. C. Eleonora Graziano, G. Wolber, and R. Maccari. Discovery of 4-[(5-arylidene-4-oxothiazolidin-3-yl)methyl]benzoic acid derivatives active as novel potent allosteric inhibitors of protein tyrosine phosphatase 1B: In silico studies and in vitro evaluation as insulinomimetic and anti-inflammatory agents, Eur J Med Chem, 127:840-858, 2017.
Links:
[doi:10.1016/j.ejmech.2016.10.063]
[show BibTeX]
x
@article{RN199,
author = {Ottana, Rosaria and Paoli, Paolo and
Naß, Alexandra and Lori, Giulia and
Cardile, Venera and Adornato, Ilenia and
Rotondo, Archimede and Eleonora Graziano,
Adriana Carol and Wolber, Gerhard and
Maccari, Rosanna},
title = {Discovery of
4-[(5-arylidene-4-oxothiazolidin-3-yl)methyl]benzoic
acid derivatives active as novel potent
allosteric inhibitors of protein tyrosine
phosphatase 1B: In silico studies and in
vitro evaluation as insulinomimetic and
anti-inflammatory agents},
journal = {European Journal of Medicinal Chemistry},
volume = {127},
pages = {840-858},
ISSN = {0223-5234},
DOI = {10.1016/j.ejmech.2016.10.063},
url = {http://www.sciencedirect.com/science/article/pii/S0223523416309345
http://ac.els-cdn.com/S0223523416309345/1-s2.0-S0223523416309345-main.pdf?_tid= 72e236fe-ed3b-11e6-8bc2-00000aab0f6c&acdnat=1486475206_d6dd5764eee03f4148356c005814f688},
year = {2017},
type = {Journal Article}
}
[126]
F. Sanz, F. Pognan, T. Steger-Hartmann, C. Díaz, M. Cases, M. Pastor, P. Marc, J. Wichard, K. Briggs, D. K. Watson, T. Kleinöder, C. Yang, A. Amberg, M. Beaumont, A. J. Brookes, S. Brunak, M. T. D. Cronin, G. F. Ecker, S. Escher, N. Greene, A. Guzmán, A. Hersey, P. Jacques, L. Lammens, J. Mestres, W. Muster, H. Northeved, M. Pinches, J. Saiz, N. Sajot, A. Valencia, J. van der Lei, N. P. E. Vermeulen, E. Vock, G. Wolber, and I. Zamora. Legacy data sharing to improve drug safety assessment: the eTOX project, Nat Rev Drug Discov, 16:811, 2017.
Links:
[doi:10.1038/nrd.2017.177]
[show BibTeX]
x
@article{RN250,
author = {Sanz, Ferran and Pognan, François and
Steger-Hartmann, Thomas and Díaz, Carlos
and Cases, Montserrat and Pastor, Manuel
and Marc, Philippe and Wichard, Joerg and
Briggs, Katharine and Watson, David K. and
Kleinöder, Thomas and Yang, Chihae and
Amberg, Alexander and Beaumont, Maria and
Brookes, Anthony J. and Brunak, Søren and
Cronin, Mark T. D. and Ecker, Gerhard F.
and Escher, Sylvia and Greene, Nigel and
Guzmán, Antonio and Hersey, Anne and
Jacques, Pascale and Lammens, Lieve and
Mestres, Jordi and Muster, Wolfgang and
Northeved, Helle and Pinches, Marc and
Saiz, Javier and Sajot, Nicolas and
Valencia, Alfonso and van der Lei, Johan
and Vermeulen, Nico P. E. and Vock, Esther
and Wolber, Gerhard and Zamora, Ismael},
title = {Legacy data sharing to improve drug
safety assessment: the eTOX project},
journal = {Nature Reviews Drug Discovery},
volume = {16},
pages = {811},
DOI = {10.1038/nrd.2017.177},
url = {http://dx.doi.org/10.1038/nrd.2017.177
http://www.nature.com/articles/nrd.2017.177.pdf},
year = {2017},
type = {Journal Article}
}
[125]
D. Schaller, S. Hagenow, G. Alpert, A. Naß, R. Schulz, M. Bermudez, H. Stark, and G. Wolber. Systematic Data Mining Reveals Synergistic H3R/MCHR1 Ligands, ACS Medicinal Chemistry Letters, 8(6):648-653, 2017.
Links:
[doi:10.1021/acsmedchemlett.7b00118]
[show BibTeX]
x
@article{RN202,
author = {Schaller, David and Hagenow, Stefanie and
Alpert, Gina and Naß, Alexandra and
Schulz, Robert and Bermudez, Marcel and
Stark, Holger and Wolber, Gerhard},
title = {Systematic Data Mining Reveals
Synergistic H3R/MCHR1 Ligands},
journal = {ACS Medicinal Chemistry Letters},
volume = {8},
number = {6},
pages = {648-653},
DOI = {10.1021/acsmedchemlett.7b00118},
url = {http://dx.doi.org/10.1021/acsmedchemlett.7b00118
http://pubs.acs.org/doi/pdfplus/10.1021/acsmedchemlett.7b00118},
year = {2017},
type = {Journal Article}
}
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Q. Yan, D. Machalz, A. Zöllner, E. J. Sorensen, G. Wolber, and M. Bureik. Efficient substrate screening and inhibitor testing of human CYP4Z1 using permeabilized recombinant fission yeast, Biochem Pharmacol, 146:174-187, 2017.
Links:
[doi:10.1016/j.bcp.2017.09.011]
[show BibTeX]
x
@article{RN206,
author = {Yan, Qi and Machalz, David and Zöllner,
Andy and Sorensen, Erik J. and Wolber,
Gerhard and Bureik, Matthias},
title = {Efficient substrate screening and
inhibitor testing of human CYP4Z1 using
permeabilized recombinant fission yeast},
journal = {Biochemical Pharmacology},
volume = {146},
pages = {174-187},
ISSN = {0006-2952},
DOI = {10.1016/j.bcp.2017.09.011},
url = {http://www.sciencedirect.com/science/article/pii/S000629521730607X},
year = {2017},
type = {Journal Article}
}
[back to top]2016
[123]
J. Al-Asri, G. Gyémánt, E. Fazekas, G. Lehoczki, M. F. Melzig, G. Wolber, and J. Mortier. α-Amylase Modulation: Discovery of Inhibitors Using a Multi-Pharmacophore Approach for Virtual Screening, ChemMedChem, 11(21):2372-2377, 2016.
Links:
[doi:10.1002/cmdc.201600427]
[show BibTeX]
x
@article{RN200,
author = {Al-Asri, Jamil and Gyémánt, Gyöngyi
and Fazekas, Erika and Lehoczki, Gábor
and Melzig, Matthias F. and Wolber,
Gerhard and Mortier, Jérémie},
title = {α-Amylase Modulation: Discovery of
Inhibitors Using a Multi-Pharmacophore
Approach for Virtual Screening},
journal = {ChemMedChem},
volume = {11},
number = {21},
pages = {2372-2377},
ISSN = {1860-7187},
DOI = {10.1002/cmdc.201600427},
url = {http://dx.doi.org/10.1002/cmdc.201600427
http://onlinelibrary.wiley.com/store/10.1002/cmdc.201600427/asset/cmdc201600427.pdf?v= 1&t=iw6bvytr&s=b1ae9a27fb0f290b45c6a6997a8a3e9dff7b9678},
year = {2016},
type = {Journal Article}
}
[122]
D. Becker, Z. Kaczmarska, C. Arkona, R. Schulz, C. Tauber, G. Wolber, R. Hilgenfeld, M. Coll, and J. Rademann. Irreversible inhibitors of the 3C protease of Coxsackie virus through templated assembly of protein-binding fragments, Nat Commun, 7:12761, 2016.
Links:
[doi:10.1038/ncomms12761]
[show BibTeX]
x
@article{RN198,
author = {Becker, Daniel and Kaczmarska, Zuzanna
and Arkona, Christoph and Schulz, Robert
and Tauber, Carolin and Wolber, Gerhard
and Hilgenfeld, Rolf and Coll, Miquel and
Rademann, Jörg},
title = {Irreversible inhibitors of the 3C
protease of Coxsackie virus through
templated assembly of protein-binding
fragments},
journal = {Nature Communications},
volume = {7},
pages = {12761},
DOI = {10.1038/ncomms12761},
url = {http://dx.doi.org/10.1038/ncomms12761
https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5052702/pdf/ncomms12761.pdf},
year = {2016},
type = {Journal Article}
}
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M. Bermudez, J. Mortier, C. Rakers, D. Sydow, and G. Wolber. More than a look into a crystal ball: protein structure elucidation guided by molecular dynamics simulations, Drug Discov Today, 21(11):1799-1805, 2016.
Links:
[doi:10.1016/j.drudis.2016.07.001]
[show BibTeX]
x
@article{RN193,
author = {Bermudez, Marcel and Mortier, Jeremie and
Rakers, Christin and Sydow, Dominique and
Wolber, Gerhard},
title = {More than a look into a crystal ball:
protein structure elucidation guided by
molecular dynamics simulations},
journal = {Drug Discovery Today},
volume = {21},
number = {11},
pages = {1799-1805},
ISSN = {1359-6446},
DOI = {10.1016/j.drudis.2016.07.001},
url = {http://www.sciencedirect.com/science/article/pii/S1359644616302513},
year = {2016},
type = {Journal Article}
}
[120]
A. Bock, M. Bermudez, F. Krebs, C. Matera, B. Chirinda, D. Sydow, C. Dallanoce, U. Holzgrabe, M. De Amici, M. J. Lohse, G. Wolber, and K. Mohr. Ligand Binding Ensembles Determine Graded Agonist Efficacies at a G Protein-coupled Receptor, J Biol Chem, 291(31):16375-16389, 2016.
Links:
[doi:10.1074/jbc.M116.735431]
[show BibTeX]
x
@article{RN197,
author = {Bock, Andreas and Bermudez, Marcel and
Krebs, Fabian and Matera, Carlo and
Chirinda, Brian and Sydow, Dominique and
Dallanoce, Clelia and Holzgrabe, Ulrike
and De Amici, Marco and Lohse, Martin J.
and Wolber, Gerhard and Mohr, Klaus},
title = {Ligand Binding Ensembles Determine Graded
Agonist Efficacies at a G Protein-coupled
Receptor},
journal = {Journal of Biological Chemistry},
volume = {291},
number = {31},
pages = {16375-16389},
DOI = {10.1074/jbc.M116.735431},
url = {http://www.jbc.org/content/291/31/16375.abstract
http://www.jbc.org/content/291/31/16375.full.pdf},
year = {2016},
type = {Journal Article}
}
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S. Bock, M. S. Murgueitio, G. Wolber, and G. Weindl. Acute myeloid leukaemia-derived Langerhans-like cells enhance Th1 polarization upon TLR2 engagement, Pharmacol Res, 105:44-53, 2016.
Links:
[doi:10.1016/j.phrs.2016.01.016]
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x
@article{RN183,
author = {Bock, Stephanie and Murgueitio, Manuela
S. and Wolber, Gerhard and Weindl,
Günther},
title = {Acute myeloid leukaemia-derived
Langerhans-like cells enhance Th1
polarization upon TLR2 engagement},
journal = {Pharmacological Research},
volume = {105},
pages = {44-53},
ISSN = {1043-6618},
DOI = {10.1016/j.phrs.2016.01.016},
url = {http://www.sciencedirect.com/science/article/pii/S1043661816000220},
year = {2016},
type = {Journal Article}
}
[118]
E. Guerrieri, M. Bermudez, G. Wolber, I. P. Berzetei-Gurske, H. Schmidhammer, and M. Spetea. Structural determinants of diphenethylamines for interaction with the κ opioid receptor: Synthesis, pharmacology and molecular modeling studies, Bioorg Med Chem Lett, 26(19):4769-4774, 2016.
Links:
[doi:10.1016/j.bmcl.2016.08.031]
[show BibTeX]
x
@article{RN191,
author = {Guerrieri, Elena and Bermudez, Marcel and
Wolber, Gerhard and Berzetei-Gurske, Ilona
P. and Schmidhammer, Helmut and Spetea,
Mariana},
title = {Structural determinants of
diphenethylamines for interaction with the
κ opioid receptor: Synthesis,
pharmacology and molecular modeling
studies},
journal = {Bioorganic & Medicinal Chemistry
Letters},
volume = {26},
number = {19},
pages = {4769-4774},
ISSN = {0960-894X},
DOI = {10.1016/j.bmcl.2016.08.031},
url = {http://www.sciencedirect.com/science/article/pii/S0960894X16308526},
year = {2016},
type = {Journal Article}
}
[117]
J. R. Homoki, A. Nemes, E. Fazekas, G. Gyémánt, P. Balogh, F. Gál, J. Al-Asri, J. Mortier, G. Wolber, L. Babinszky, and J. Remenyik. Anthocyanin composition, antioxidant efficiency, and α-amylase inhibitor activity of different Hungarian sour cherry varieties (Prunus cerasus L.), Food Chem, 194:222-229, 2016.
Links:
[doi:10.1016/j.foodchem.2015.07.130]
[show BibTeX]
x
@article{RN177,
author = {Homoki, Judit R. and Nemes, Andrea and
Fazekas, Erika and Gyémánt, Gyöngyi and
Balogh, Péter and Gál, Ferenc and
Al-Asri, Jamil and Mortier, Jérémie and
Wolber, Gerhard and Babinszky, László
and Remenyik, Judit},
title = {Anthocyanin composition, antioxidant
efficiency, and α-amylase inhibitor
activity of different Hungarian sour
cherry varieties (Prunus cerasus L.)},
journal = {Food Chemistry},
volume = {194},
pages = {222-229},
ISSN = {0308-8146},
DOI = {10.1016/j.foodchem.2015.07.130},
url = {http://www.sciencedirect.com/science/article/pii/S0308814615011644
http://ac.els-cdn.com/S0308814615011644/1-s2.0-S0308814615011644-main.pdf?_tid= 626cf250-a00c-11e5-9e98-00000aacb35d&acdnat=1449841255_9edc44dca9e7c73085280f5fd716d846},
year = {2016},
type = {Journal Article}
}
[116]
S. Köhling, G. Künze, K. Lemmnitzer, M. Bermudez, G. Wolber, J. Schiller, D. Huster, and J. Rademann. Chemoenzymatic Synthesis of Nonasulfated Tetrahyaluronan with a Paramagnetic Tag for Studying Its Complex with Interleukin-10, Chemistry - A European Journal, 22(16): 5563-5574, 2016.
Links:
[doi:10.1002/chem.201504459]
[show BibTeX]
x
@article{RN184,
author = {Köhling, Sebastian and Künze, Georg and
Lemmnitzer, Katharina and Bermudez, Marcel
and Wolber, Gerhard and Schiller, Jürgen
and Huster, Daniel and Rademann, Jörg},
title = {Chemoenzymatic Synthesis of Nonasulfated
Tetrahyaluronan with a Paramagnetic Tag
for Studying Its Complex with
Interleukin-10},
journal = {Chemistry - A European Journal},
volume = {22},
number = {16},
pages = { 5563-5574},
ISSN = {1521-3765},
DOI = {10.1002/chem.201504459},
url = {http://dx.doi.org/10.1002/chem.201504459
http://onlinelibrary.wiley.com/store/10.1002/chem.201504459/asset/chem201504459.pdf?v= 1&t=ili6eox1&s=58b1d54b76bcf28cf8559dcb069e2abdebc61887},
year = {2016},
type = {Journal Article}
}
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B. Nizami, D. Sydow, G. Wolber, and B. Honarparvar. Molecular insight on the binding of NNRTI to K103N mutated HIV-1 RT: molecular dynamics simulations and dynamic pharmacophore analysis, Mol Biosyst, 12:3385-3395, 2016.
Links:
[doi:10.1039/C6MB00428H]
[show BibTeX]
x
@article{RN196,
author = {Nizami, Bilal and Sydow, Dominique and
Wolber, Gerhard and Honarparvar, Bahareh},
title = {Molecular insight on the binding of NNRTI
to K103N mutated HIV-1 RT: molecular
dynamics simulations and dynamic
pharmacophore analysis},
journal = {Molecular BioSystems},
volume = {12},
pages = {3385-3395},
DOI = {10.1039/C6MB00428H},
year = {2016},
type = {Journal Article}
}
[114]
V. Obermoser, M. E. Urban, M. S. Murgueitio, G. Wolber, U. Kintscher, and R. Gust. New telmisartan-derived PPARγ agonists: Impact of the 3D-binding mode on the pharmacological profile, Eur J Med Chem, 124:138-152, 2016.
Links:
[doi:10.1016/j.ejmech.2016.08.027]
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x
@article{RN194,
author = {Obermoser, Victoria and Urban, Margarethe
E. and Murgueitio, Manuela S. and Wolber,
Gerhard and Kintscher, Ulrich and Gust,
Ronald},
title = {New telmisartan-derived PPARγ agonists:
Impact of the 3D-binding mode on the
pharmacological profile},
journal = {European Journal of Medicinal Chemistry},
volume = {124},
pages = {138-152},
ISSN = {0223-5234},
DOI = {10.1016/j.ejmech.2016.08.027},
url = {http://www.sciencedirect.com/science/article/pii/S0223523416306705},
year = {2016},
type = {Journal Article}
}
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C. Rakers, F. Schumacher, W. Meinl, H. Glatt, B. Kleuser, and G. Wolber. In silico prediction of human sulfotransferase 1E1 activity guided by pharmacophores from molecular dynamics simulations, J Biol Chem, 291(1):58-71, 2016.
Links:
[doi:10.1074/jbc.M115.685610]
[show BibTeX]
x
@article{RN180,
author = {Rakers, Christin and Schumacher, Fabian
and Meinl, Walter and Glatt, Hansruedi and
Kleuser, Burkhard and Wolber, Gerhard},
title = {In silico prediction of human
sulfotransferase 1E1 activity guided by
pharmacophores from molecular dynamics
simulations},
journal = {Journal of Biological Chemistry},
volume = {291},
number = {1},
pages = {58-71},
DOI = {10.1074/jbc.M115.685610},
url = {http://www.jbc.org/content/early/2015/11/05/jbc.M115.685610.abstract
http://www.jbc.org/content/early/2015/11/05/jbc.M115.685610.full.pdf},
year = {2016},
type = {Journal Article}
}
[back to top]2015
[112]
J. Al-Asri, E. Fazekas, G. Lehoczki, A. Perdih, C. Görick, M. F. Melzig, G. Gyémánt, G. Wolber, and J. Mortier. From carbohydrates to drug-like fragments: Rational development of novel α-amylase inhibitors, Bioorg Med Chem, 23(20):6725-6732, 2015.
Links:
[doi:10.1016/j.bmc.2015.09.007]
[show BibTeX]
x
@article{RN181,
author = {Al-Asri, Jamil and Fazekas, Erika and
Lehoczki, Gábor and Perdih, Andrej and
Görick, Cornelia and Melzig, Matthias F.
and Gyémánt, Gyöngyi and Wolber,
Gerhard and Mortier, Jérémie},
title = {From carbohydrates to drug-like
fragments: Rational development of novel
α-amylase inhibitors},
journal = {Bioorganic & Medicinal Chemistry},
volume = {23},
number = {20},
pages = {6725-6732},
ISSN = {0968-0896},
DOI = {10.1016/j.bmc.2015.09.007},
url = {http://www.sciencedirect.com/science/article/pii/S0968089615300304
http://ac.els-cdn.com/S0968089615300304/1-s2.0-S0968089615300304-main.pdf?_tid= 975ce9ee-a00b-11e5-8116-00000aab0f6b&acdnat=1449840915_65cd6dd9bfdd7bab4bc7170cedef1f08},
year = {2015},
type = {Journal Article}
}
[111]
M. Bermudez, C. Rakers, and G. Wolber. Structural characteristics of the allosteric binding site represent a key to subtype selective modulators of muscarinic acetylcholine receptors, Mol Inf, 34(8):526-530, 2015.
Links:
[doi:10.1002/minf.201500025]
[show BibTeX]
x
@article{RN178,
author = {Bermudez, Marcel and Rakers, Christin and
Wolber, Gerhard},
title = {Structural characteristics of the
allosteric binding site represent a key to
subtype selective modulators of muscarinic
acetylcholine receptors},
journal = {Molecular Informatics},
volume = {34},
number = {8},
pages = {526-530},
ISSN = {1868-1751},
DOI = {10.1002/minf.201500025},
url = {http://dx.doi.org/10.1002/minf.201500025
http://onlinelibrary.wiley.com/store/10.1002/minf.201500025/asset/526_ftp.pdf?v= 1&t=ii1pqq6x&s=d5a558605b40783fdaa53e4c2a054424c9266926},
year = {2015},
type = {Journal Article}
}
[110]
M. Bermudez, and G. Wolber. Structure vs. function - the impact of computational methods on the discovery of specific GPCR-ligands, Bioorg Med Chem, 23(14):3907-3912, 2015.
Links:
[doi:10.1016/j.bmc.2015.03.026]
[show BibTeX]
x
@article{RN171,
author = {Bermudez, Marcel and Wolber, G.},
title = {Structure vs. function - the impact of
computational methods on the discovery of
specific GPCR-ligands},
journal = {Bioorganic & Medicinal Chemistry},
volume = {23},
number = {14},
pages = {3907-3912},
DOI = {10.1016/j.bmc.2015.03.026},
url = {http://ac.els-cdn.com/S0968089615002102/1-s2.0-S0968089615002102-main.pdf?_tid=94b05366-a00b-11e5-866f-00000aacb35f&acdnat=1449840910_d9e103adde14b947c8c62833dffbd577},
year = {2015},
type = {Journal Article}
}
[109]
R. B. El-Houri, D. E. Kotowska, K. B. Christensen, S. Bhattacharya, N. Oksbjerg, G. Wolber, K. Kristiansen, and L. P. Christensen. Polyacetylenes from carrots (Daucus carota) improve glucose uptake in vitro in adipocytes and myotubes, Food and Function, 6(7):2135-44, 2015.
Links:
[doi:10.1039/C5FO00223K]
[show BibTeX]
x
@article{RN175,
author = {El-Houri, Rime Bahij and Kotowska, Dorota
Ewa and Christensen, Kathrine Bisgaard and
Bhattacharya, Sumangala and Oksbjerg,
Niels and Wolber, Gerhard and Kristiansen,
Karsten and Christensen, Lars Porskjær},
title = {Polyacetylenes from carrots (Daucus
carota) improve glucose uptake in vitro in
adipocytes and myotubes},
journal = {Food and Function},
volume = {6},
number = {7},
pages = {2135-44},
DOI = {10.1039/C5FO00223K},
url = {http://pubs.rsc.org/en/content/articlepdf/2015/fo/c5fo00223k},
year = {2015},
type = {Journal Article}
}
[108]
R. B. El-Houri, J. Mortier, M. S. Murgueitio, G. Wolber, and L. P. Christensen. Identification of PPARγ Agonists from Natural Sources Using Different In Silico Approaches, Planta Med, 81(06):488-494, 2015.
Links:
[doi:10.1055/s-0034-1383119]
[show BibTeX]
x
@article{RN151,
author = {El-Houri, Rime B. and Mortier, Jérémie
and Murgueitio, Manuela S. and Wolber,
Gerhard and Christensen, Lars P.},
title = {Identification of PPARγ Agonists from
Natural Sources Using Different In Silico
Approaches},
journal = {Planta Med},
volume = {81},
number = {06},
pages = {488-494},
ISSN = {0032-0943},
DOI = {10.1055/s-0034-1383119},
url = {https://www.thieme-connect.de/products/ejournals/pdf/10.1055/s-0034-1383119.pdf},
year = {2015},
type = {Journal Article}
}
[107]
S. Grosskopf, C. Eckert, C. Arkona, S. Radetzki, K. Böhm, U. Heinemann, G. Wolber, J. v. Kries, W. Birchmeier, and J. Rademann. Selective inhibitors of the protein tyrosine phosphatase SHP2 block cellular motility and growth of cancer cells in-vitro and in-vivo, ChemMedChem, 10(5):815-826, 2015.
Links:
[doi:10.1002/cmdc.201500015]
[show BibTeX]
x
@article{RN172,
author = {Grosskopf, Stefanie and Eckert, Chris and
Arkona, Christoph and Radetzki, Silke and
Böhm, Kerstin and Heinemann, Udo and
Wolber, Gerhard and Kries, Jens-Peter von
and Birchmeier, Walter and Rademann,
Jörg},
title = {Selective inhibitors of the protein
tyrosine phosphatase SHP2 block cellular
motility and growth of cancer cells
in-vitro and in-vivo},
journal = {Chemmedchem},
volume = {10},
number = {5},
pages = {815-826},
DOI = {10.1002/cmdc.201500015},
url = {http://onlinelibrary.wiley.com/doi/10.1002/cmdc.201500015/abstract},
year = {2015},
type = {Journal Article}
}
[106]
C. Meinguet, C. Bruyère, R. Frédérick, V. Mathieu, C. Vancraeynest, L. Pochet, J. Laloy, J. Mortier, G. Wolber, R. Kiss, B. Masereel, and J. Wouters. 3D-QSAR, Design, Synthesis and characterization of trisubstituted harmine derivatives with in vitro antiproliferative properties, Eur J Med Chem, 94:45-55, 2015.
Links:
[doi:10.1016/j.ejmech.2015.02.044]
[show BibTeX]
x
@article{RN169,
author = {Meinguet, Céline and Bruyère, Céline
and Frédérick, Raphaël and Mathieu,
Véronique and Vancraeynest, Christelle
and Pochet, Lionel and Laloy, Julie and
Mortier, Jérémie and Wolber, Gerhard and
Kiss, Robert and Masereel, Bernard and
Wouters, Johan},
title = {3D-QSAR, Design, Synthesis and
characterization of trisubstituted harmine
derivatives with in vitro
antiproliferative properties},
journal = {European Journal of Medicinal Chemistry},
volume = {94},
pages = {45-55},
ISSN = {0223-5234},
DOI = {10.1016/j.ejmech.2015.02.044},
url = {http://www.sciencedirect.com/science/article/pii/S0223523415001403
http://ac.els-cdn.com/S0223523415001403/1-s2.0-S0223523415001403-main.pdf?_tid= f547ccae-c00a-11e4-8b31-00000aab0f01&acdnat=1425211582_cb6d118f6d7adec74c3f2a725b13dbdb},
year = {2015},
type = {Journal Article}
}
[105]
J. Mortier, E. K. Nyakatura, O. Reimann, S. Huhmann, J. O. Daldrop, C. Baldauf, G. Wolber, M. S. Miettinen, and B. Koksch. Coiled-Coils in Phage Display Screening: Insight into Exceptional Selectivity Provided by Molecular Dynamics, J Chem Inf Model, 55(3):495-500, 2015.
Links:
[doi:10.1021/ci500689c]
[show BibTeX]
x
@article{RN160,
author = {Mortier, J. and Nyakatura, E. K. and
Reimann, O. and Huhmann, S. and Daldrop,
J. O. and Baldauf, C. and Wolber, G. and
Miettinen, M. S. and Koksch, B.},
title = {Coiled-Coils in Phage Display Screening:
Insight into Exceptional Selectivity
Provided by Molecular Dynamics},
journal = {J Chem Inf Model},
volume = {55},
number = {3},
pages = {495-500},
ISSN = {1549-960X (Electronic) 1549-9596
(Linking)},
DOI = {10.1021/ci500689c},
url = {http://www.ncbi.nlm.nih.gov/pubmed/25648076
http://pubs.acs.org/doi/pdfplus/10.1021/ci500689c},
year = {2015},
type = {Journal Article}
}
[104]
J. Mortier, C. Rakers, M. Bermudez, M. S. Murgueitio, S. Riniker, and G. Wolber. The impact of molecular dynamics on drug design: applications for the characterization of ligand-macromolecule complexes, Drug Discov Today, 20(6):686-702, 2015.
Links:
[doi:10.1016/j.drudis.2015.01.003]
[show BibTeX]
x
@article{RN162,
author = {Mortier, J. and Rakers, C. and Bermudez,
M. and Murgueitio, M. S. and Riniker, S.
and Wolber, G.},
title = {The impact of molecular dynamics on drug
design: applications for the
characterization of ligand-macromolecule
complexes},
journal = {Drug Discov Today},
volume = {20},
number = {6},
pages = {686-702},
ISSN = {1878-5832 (Electronic) 1359-6446
(Linking)},
DOI = {10.1016/j.drudis.2015.01.003},
url = {http://ac.els-cdn.com/S1359644615000215/1-s2.0-S1359644615000215-main.pdf?_tid=fd77aa3e-c00a-11e4-b562-00000aab0f6b&acdnat=1425211596_ad8df81890ab97631dd774ae4cbe1b41},
year = {2015},
type = {Journal Article}
}
[103]
M. K. Parr, F. Botrè, A. Naß, J. Hengevoss, P. Diel, and G. Wolber. Ecdysteroids: A novel class of anabolic agents?, Biol Sport, 32(2):169-173, 2015.
Links:
[doi:10.5604/20831862.1144420]
[show BibTeX]
x
@article{RN170,
author = {Parr, Maria Kristina and Botrè,
Francesco and Naß, Alexandra and
Hengevoss, Jonas and Diel, Patrick and
Wolber, Gerhard},
title = {Ecdysteroids: A novel class of anabolic
agents?},
journal = {Biol Sport},
volume = {32},
number = {2},
pages = {169-173},
DOI = {10.5604/20831862.1144420},
url = {http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4447764/pdf/JBS-32-1144420.pdf},
year = {2015},
type = {Journal Article}
}
[102]
A. Perdih, M. Hrast, K. Pureber, H. Barreteau, S. Grdadolnik, D. Kocjan, S. Gobec, T. Solmajer, and G. Wolber. Furan-based benzene mono- and dicarboxylic acid derivatives as multiple inhibitors of the bacterial Mur ligases (MurC-MurF): experimental and computational characterization, J Comput Aided Mol Des, :1-20, 2015.
Links:
[doi:10.1007/s10822-015-9843-6]
[show BibTeX]
x
@article{RN174,
author = {Perdih, Andrej and Hrast, Martina and
Pureber, Kaja and Barreteau, Hélène and
Grdadolnik, SimonaGoliÄ and Kocjan, Darko
and Gobec, Stanislav and Solmajer, Tom and
Wolber, Gerhard},
title = {Furan-based benzene mono- and
dicarboxylic acid derivatives as multiple
inhibitors of the bacterial Mur ligases
(MurC-MurF): experimental and
computational characterization},
journal = {Journal of Computer-Aided Molecular
Design},
pages = {1-20},
ISSN = {0920-654X},
DOI = {10.1007/s10822-015-9843-6},
url = {http://dx.doi.org/10.1007/s10822-015-9843-6
http://download.springer.com/static/pdf/718/art%253A10.1007%252Fs10822-015-9843-6.pdf?originUrl= http%3A%2F%2Flink.springer.com%2Farticle%2F10.1007%2Fs10822-015-9843-6&token2=exp=1444917652~acl=%2Fstatic%2Fpdf%2F718%2Fart%25253A10.1007%25252Fs10822-015-9843-6.pdf%3ForiginUrl%3Dhttp%253A%252F%252Flink.springer.com%252Farticle%252F10.1007%252Fs10822-015-9843-6*~hmac=4f2c8e6a70f3ecc9b08f6110e685bc18eddcae8b3233d8a3acaff9ac2b51bdc2},
year = {2015},
type = {Journal Article}
}
[101]
C. Rakers, M. Bermudez, B. G. Keller, J. Mortier, and G. Wolber. Computational close up on protein–protein interactions: how to unravel the invisible using molecular dynamics simulations?, WIREs Comput Mol Sci, 5(5):345-359, 2015.
Links:
[doi:10.1002/wcms.1222]
[show BibTeX]
x
@article{RN176,
author = {Rakers, Christin and Bermudez, Marcel and
Keller, Bettina G. and Mortier, Jérémie
and Wolber, Gerhard},
title = {Computational close up on
protein–protein interactions: how to
unravel the invisible using molecular
dynamics simulations?},
journal = {WIREs Comput Mol Sci},
volume = {5},
number = {5},
pages = {345-359},
DOI = {10.1002/wcms.1222},
url = {http://onlinelibrary.wiley.com/doi/10.1002/wcms.1222/abstract
http://onlinelibrary.wiley.com/store/10.1002/wcms.1222/asset/wcms1222.pdf?v= 1&t=ii1ppzby&s=c5ce7829a968b92bb67ba6f3cc35285d70cee2ca},
year = {2015},
type = {Journal Article}
}
[back to top]2014 and earlier
[100]
V. Asante, J. Mortier, G. Wolber, and B. Koksch. Impact of fluorination on proteolytic stability of peptides: a case study with α-chymotrypsin and pepsin, Amino Acids, 46(12):2733-2744, 2014.
Links:
[doi:10.1007/s00726-014-1819-7]
[show BibTeX]
x
@article{RN147,
author = {Asante, Vivian and Mortier, Jérémie and
Wolber, Gerhard and Koksch, Beate},
title = {Impact of fluorination on proteolytic
stability of peptides: a case study with
α-chymotrypsin and pepsin},
journal = {Amino Acids},
volume = {46},
number = {12},
pages = {2733-2744},
ISSN = {0939-4451},
DOI = {10.1007/s00726-014-1819-7},
year = {2014},
type = {Journal Article}
}
[99]
S. A. Galal, S. H. M. Khairat, F. A. F. Ragab, A. S. Abdelsamie, M. M. Ali, S. M. Soliman, J. Mortier, G. Wolber, and H. I. El Diwani. Design, synthesis and molecular docking study of novel quinoxalin-2(1H)-ones as anti-tumor active agents with inhibition of tyrosine kinase receptor and studying their cyclooxygenase-2 activity, Eur J Med Chem, 86:122-132, 2014.
Links:
[doi:10.1016/j.ejmech.2014.08.048]
[show BibTeX]
x
@article{RN152,
author = {Galal, Shadia A. and Khairat, Sarah H. M.
and Ragab, Fatma A. F. and Abdelsamie,
Ahmed S. and Ali, Mamdouh M. and Soliman,
Salwa M. and Mortier, Jérémie and
Wolber, Gerhard and El Diwani, Hoda I.},
title = {Design, synthesis and molecular docking
study of novel quinoxalin-2(1H)-ones as
anti-tumor active agents with inhibition
of tyrosine kinase receptor and studying
their cyclooxygenase-2 activity},
journal = {European Journal of Medicinal Chemistry},
volume = {86},
number = {0},
pages = {122-132},
ISSN = {0223-5234},
DOI = {10.1016/j.ejmech.2014.08.048},
url = {http://www.sciencedirect.com/science/article/pii/S0223523414007831
http://ac.els-cdn.com/S0223523414007831/1-s2.0-S0223523414007831-main.pdf?_tid= b482ad88-a00b-11e5-8f62-00000aacb361&acdnat=1449840963_a223020762d86fd4b9cb81d2db1509d5},
year = {2014},
type = {Journal Article}
}
[98]
D. Kotowska, R. B. El-Houri, K. Borkowski, R. K. Petersen, X. C. Fretté, G. Wolber, K. Grevsen, K. B. Christensen, L. P. Christensen, and K. Kristiansen. Isomeric C12-Alkamides from the Roots of Echinacea purpurea Improve Basal and Insulin-Dependent Glucose Uptake in 3T3-L1 Adipocytes, Planta Med, 80(18):1712-1720, 2014.
Links:
[doi:10.1055/s-0034-1383252]
[show BibTeX]
x
@article{RN155,
author = {Kotowska, Dorota and El-Houri, Rime B.
and Borkowski, Kamil and Petersen, Rasmus
K. and Fretté, Xavier C. and Wolber,
Gerhard and Grevsen, Kai and Christensen,
Kathrine B. and Christensen, Lars P. and
Kristiansen, Karsten},
title = {Isomeric C12-Alkamides from the Roots of
Echinacea purpurea Improve Basal and
Insulin-Dependent Glucose Uptake in 3T3-L1
Adipocytes},
journal = {Planta Med},
volume = {80},
number = {18},
pages = {1712-1720},
ISSN = {0032-0943},
DOI = {10.1055/s-0034-1383252},
url = {https://www.thieme-connect.com/products/ejournals/pdf/10.1055/s-0034-1383252.pdf},
year = {2014},
type = {Journal Article}
}
[97]
M. S. Murgueitio, P. Henneke, H. Glossmann, S. Santos-Sierra, and G. Wolber. Prospective Virtual Screening in a Sparse Data Scenario: Design of Small-Molecule TLR2 Antagonists, ChemMedChem, 9(4):813-822, 2014.
Links:
[doi:10.1002/Cmdc.201300445]
[show BibTeX]
x
@article{RN3,
author = {Murgueitio, M. S. and Henneke, P. and
Glossmann, H. and Santos-Sierra, S. and
Wolber, G.},
title = {Prospective Virtual Screening in a Sparse
Data Scenario: Design of Small-Molecule
TLR2 Antagonists},
journal = {Chemmedchem},
volume = {9},
number = {4},
pages = {813-822},
ISSN = {1860-7179},
DOI = {Doi 10.1002/Cmdc.201300445},
url = {://WOS:000333749200017
http://onlinelibrary.wiley.com/doi/10.1002/cmdc.201300445/abstract
https://onlinelibrary.wiley.com/doi/pdf/10.1002/cmdc.201300445},
year = {2014},
type = {Journal Article}
}
[96]
E. K. Nyakatura, R. R. Araghi, J. Mortier, S. Wieczorek, C. Baldauf, G. Wolber, and B. Koksch. An Unusual Interstrand H-Bond Stabilizes the Heteroassembly of Helical alpha beta gamma-Chimeras with Natural Peptides, ACS Chem Biol, 9(3):613-616, 2014.
Links:
[doi:10.1021/Cb4007979]
[show BibTeX]
x
@article{RN6,
author = {Nyakatura, E. K. and Araghi, R. R. and
Mortier, J. and Wieczorek, S. and Baldauf,
C. and Wolber, G. and Koksch, B.},
title = {An Unusual Interstrand H-Bond Stabilizes
the Heteroassembly of Helical alpha beta
gamma-Chimeras with Natural Peptides},
journal = {Acs Chemical Biology},
volume = {9},
number = {3},
pages = {613-616},
ISSN = {1554-8929},
DOI = {Doi 10.1021/Cb4007979},
url = {://WOS:000333477300005
http://pubs.acs.org/doi/pdfplus/10.1021/cb4007979},
year = {2014},
type = {Journal Article}
}
[95]
E. K. Nyakatura, J. Mortier, V. S. Radtke, S. Wieczorek, R. Rezaei Araghi, C. Baldauf, G. Wolber, and B. Koksch. β- and γ-Amino Acids at α-Helical Interfaces: Toward the Formation of Highly Stable Foldameric Coiled Coils, ACS Medicinal Chemistry Letters, 5(12):1300-1303, 2014.
Links:
[doi:10.1021/ml500361c]
[show BibTeX]
x
@article{RN154,
author = {Nyakatura, Elisabeth K. and Mortier,
Jérémie and Radtke, Vanessa S. and
Wieczorek, Sebastian and Rezaei Araghi,
Raheleh and Baldauf, Carsten and Wolber,
Gerhard and Koksch, Beate},
title = {β- and γ-Amino Acids at α-Helical
Interfaces: Toward the Formation of Highly
Stable Foldameric Coiled Coils},
journal = {ACS Medicinal Chemistry Letters},
volume = {5},
number = {12},
pages = {1300-1303},
DOI = {10.1021/ml500361c},
url = {http://dx.doi.org/10.1021/ml500361c
http://pubs.acs.org/doi/pdfplus/10.1021/ml500361c},
year = {2014},
type = {Journal Article}
}
[94]
R. Ottana, R. Maccari, J. Mortier, A. Caselli, S. Amuso, G. Camici, A. Rotondo, G. Wolber, and P. Paoli. Synthesis, biological activity and structure-activity relationships of new benzoic acid-based protein tyrosine phosphatase inhibitors endowed with insulinomimetic effects in mouse C2C12 skeletal muscle cells, Eur J Med Chem, 71:112-127, 2014.
Links:
[doi:10.1016/J.Ejmech.2013.11.001]
[show BibTeX]
x
@article{RN9,
author = {Ottana, R. and Maccari, R. and Mortier,
J. and Caselli, A. and Amuso, S. and
Camici, G. and Rotondo, A. and Wolber, G.
and Paoli, P.},
title = {Synthesis, biological activity and
structure-activity relationships of new
benzoic acid-based protein tyrosine
phosphatase inhibitors endowed with
insulinomimetic effects in mouse C2C12
skeletal muscle cells},
journal = {European Journal of Medicinal Chemistry},
volume = {71},
pages = {112-127},
ISSN = {0223-5234},
DOI = {Doi 10.1016/J.Ejmech.2013.11.001},
url = {://WOS:000331496100013
http://ac.els-cdn.com/S0223523413007319/1-s2.0-S0223523413007319-main.pdf?_tid= 9b3132fc-4240-11e4-974e-00000aacb361&acdnat=1411380777_e8fb8750bd8d2cbe6a8717d6177ecfcd},
year = {2014},
type = {Journal Article}
}
[93]
A. Perdih, M. Hrast, H. Barreteau, S. Gobec, G. Wolber, and T. Solmajer. Benzene-1,3-dicarboxylic acid 2,5-dimethylpyrrole derivatives as multiple inhibitors of bacterial Mur ligases (MurC-MurF), Bioorg Med Chem, 22(15):4124-4134, 2014.
Links:
[doi:10.1016/j.bmc.2014.05.058]
[show BibTeX]
x
@article{RN131,
author = {Perdih, Andrej and Hrast, Martina and
Barreteau, Hélène and Gobec, Stanislav
and Wolber, Gerhard and Solmajer, Tom},
title = {Benzene-1,3-dicarboxylic acid
2,5-dimethylpyrrole derivatives as
multiple inhibitors of bacterial Mur
ligases (MurC-MurF)},
journal = {Bioorganic & Medicinal Chemistry},
volume = {22},
number = {15},
pages = {4124-4134},
ISSN = {0968-0896},
DOI = {10.1016/j.bmc.2014.05.058},
url = {http://www.sciencedirect.com/science/article/pii/S0968089614004179
http://ac.els-cdn.com/S0968089614004179/1-s2.0-S0968089614004179-main.pdf?_tid= 97a047d6-4240-11e4-8cc9-00000aacb35e&acdnat=1411380771_9a11a24bf370dd0c42a4252548df3aaa},
year = {2014},
type = {Journal Article}
}
[92]
A. Perdih, M. Hrast, H. Barreteau, S. Gobec, G. Wolber, and T. Solmajer. Inhibitor Design Strategy Based on an Enzyme Structural Flexibility: A Case of Bacterial MurD Ligase, J Chem Inf Model, 54(5):1451-1466, 2014.
Links:
[doi:10.1021/Ci500104m]
[show BibTeX]
x
@article{RN2,
author = {Perdih, A. and Hrast, M. and Barreteau,
H. and Gobec, S. and Wolber, G. and
Solmajer, T.},
title = {Inhibitor Design Strategy Based on an
Enzyme Structural Flexibility: A Case of
Bacterial MurD Ligase},
journal = {Journal of Chemical Information and
Modeling},
volume = {54},
number = {5},
pages = {1451-1466},
ISSN = {1549-9596},
DOI = {Doi 10.1021/Ci500104m},
url = {://WOS:000336637400016
http://pubs.acs.org/doi/pdfplus/10.1021/ci500104m},
year = {2014},
type = {Journal Article}
}
[91]
C. Rakers, S. Schwerdtfeger, J. Mortier, S. Duwe, T. Wolff, G. Wolber, and M. F. Melzig. Inhibitory potency of flavonoid derivatives on influenza virus neuraminidase, Bioorg Med Chem Lett, 24(17):4312-4317, 2014.
Links:
[doi:10.1016/j.bmcl.2014.07.010]
[show BibTeX]
x
@article{RN130,
author = {Rakers, Christin and Schwerdtfeger,
Sverre-Morten and Mortier, Jérémie and
Duwe, Susanne and Wolff, Thorsten and
Wolber, Gerhard and Melzig, Matthias F.},
title = {Inhibitory potency of flavonoid
derivatives on influenza virus
neuraminidase},
journal = {Bioorganic & Medicinal Chemistry
Letters},
volume = {24},
number = {17},
pages = {4312-4317},
ISSN = {0960-894X},
DOI = {10.1016/j.bmcl.2014.07.010},
url = {http://www.sciencedirect.com/science/article/pii/S0960894X14007343
http://ac.els-cdn.com/S0960894X14007343/1-s2.0-S0960894X14007343-main.pdf?_tid= 9244019c-4240-11e4-af5e-00000aab0f27&acdnat=1411380762_b399fa4d56fe704fa20d99c706fd5f57},
year = {2014},
type = {Journal Article}
}
[90]
J. Schmitz, D. van der Mey, M. Bermudez, J. Klöckner, R. Schrage, E. Kostenis, C. Tränkle, G. Wolber, K. Mohr, and U. Holzgrabe. Dualsteric Muscarinic Antagonists - Orthosteric Binding Pose Controls Allosteric Subtype Selectivity, J Med Chem, 57(15):6739-6750, 2014.
Links:
[doi:10.1021/jm500790x]
[show BibTeX]
x
@article{RN129,
author = {Schmitz, Jens and van der Mey, Dorina and
Bermudez, Marcel and Klöckner, Jessica
and Schrage, Ramona and Kostenis, Evi and
Tränkle, Christian and Wolber, Gerhard
and Mohr, Klaus and Holzgrabe, Ulrike},
title = {Dualsteric Muscarinic Antagonists -
Orthosteric Binding Pose Controls
Allosteric Subtype Selectivity},
journal = {Journal of Medicinal Chemistry},
volume = {57},
number = {15},
pages = {6739-6750},
ISSN = {0022-2623},
DOI = {10.1021/jm500790x},
url = {http://pubs.acs.org/doi/pdfplus/10.1021/jm500790x},
year = {2014},
type = {Journal Article}
}
[89]
M. A. Seiter, S. Salcher, M. Rupp, J. Hagenbuchner, U. Kiechl-Kohlendorfer, J. Mortier, G. Wolber, J. M. Rollinger, P. Obexer, and M. J. Ausserlechner. Discovery of Sanggenon G as a natural cell-permeable small-molecular weight inhibitor of X-linked inhibitor of apoptosis protein (XIAP), FEBS Open Bio, 4:659-671, 2014.
Links:
[doi:10.1016/j.fob.2014.07.001]
[show BibTeX]
x
@article{RN132,
author = {Seiter, Maximilian A. and Salcher, Stefan
and Rupp, Martina and Hagenbuchner, Judith
and Kiechl-Kohlendorfer, Ursula and
Mortier, Jérémie and Wolber, Gerhard and
Rollinger, Judith M. and Obexer, Petra and
Ausserlechner, Michael J.},
title = {Discovery of Sanggenon G as a natural
cell-permeable small-molecular weight
inhibitor of X-linked inhibitor of
apoptosis protein (XIAP)},
journal = {FEBS Open Bio},
volume = {4},
number = {0},
pages = {659-671},
ISSN = {2211-5463},
DOI = {10.1016/j.fob.2014.07.001},
url = {http://www.sciencedirect.com/science/article/pii/S2211546314000655
http://ac.els-cdn.com/S2211546314000655/1-s2.0-S2211546314000655-main.pdf?_tid= 8f475c96-4240-11e4-ad09-00000aacb360&acdnat=1411380757_e7c5cf33054a97e0fc81b36bee35993e},
year = {2014},
type = {Journal Article}
}
[88]
A. Temirak, Y. M. Shaker, F. A. F. Ragab, M. M. Ali, S. M. Soliman, J. Mortier, G. Wolber, H. I. Ali, and H. I. El Diwani. Synthesis, Biological Evaluation, and Docking Studies of New 2-Furylbenzimidazoles as Anti- Angiogenic Agents: Part II, Arch Pharm, 347(4):291-304, 2014.
Links:
[doi:10.1002/Ardp.201300356]
[show BibTeX]
x
@article{RN4,
author = {Temirak, A. and Shaker, Y. M. and Ragab,
F. A. F. and Ali, M. M. and Soliman, S. M.
and Mortier, J. and Wolber, G. and Ali, H.
I. and El Diwani, H. I.},
title = {Synthesis, Biological Evaluation, and
Docking Studies of New
2-Furylbenzimidazoles as Anti- Angiogenic
Agents: Part II},
journal = {Archiv Der Pharmazie},
volume = {347},
number = {4},
pages = {291-304},
ISSN = {0365-6233},
DOI = {Doi 10.1002/Ardp.201300356},
url = {://WOS:000333686700008
http://onlinelibrary.wiley.com/store/10.1002/ardp.201300356/asset/ardp201300356.pdf?v= 1&t=i0dnk0o7&s=adf05599c316cb9a97e07a9131eb4f64f613102a},
year = {2014},
type = {Journal Article}
}
[87]
C. D. Cadicamo, J. Mortier, G. Wolber, M. Hell, I. E. Heinrich, D. Michel, L. Semlin, U. Berger, H. C. Korting, H. D. Holtje, B. Koksch, and C. Borelli. Design, synthesis, inhibition studies, and molecular modeling of pepstatin analogues addressing different secreted aspartic proteinases of Candida albicans, Biochem Pharmacol, 85(7):881-887, 2013.
Links:
[doi:10.1016/J.Bcp.2012.12.008]
[show BibTeX]
x
@article{RN19,
author = {Cadicamo, C. D. and Mortier, J. and
Wolber, G. and Hell, M. and Heinrich, I.
E. and Michel, D. and Semlin, L. and
Berger, U. and Korting, H. C. and Holtje,
H. D. and Koksch, B. and Borelli, C.},
title = {Design, synthesis, inhibition studies,
and molecular modeling of pepstatin
analogues addressing different secreted
aspartic proteinases of Candida albicans},
journal = {Biochemical Pharmacology},
volume = {85},
number = {7},
pages = {881-887},
ISSN = {0006-2952},
DOI = {Doi 10.1016/J.Bcp.2012.12.008},
url = {://WOS:000316423000004
http://ac.els-cdn.com/S0006295212007940/1-s2.0-S0006295212007940-main.pdf?_tid= b5706d5e-4240-11e4-87eb-00000aab0f27&acdnat=1411380821_0911f281fa7759a5300962e9ca09acb7},
year = {2013},
type = {Journal Article}
}
[86]
K. N. de Oliveira, V. Andermark, S. von Grafenstein, L. A. Onambele, G. Dahl, R. Rubbiani, G. Wolber, C. Gabbiani, L. Messori, A. Prokop, and I. Ott. Butyltin(IV) Benzoates: Inhibition of Thioredoxin Reductase, Tumor Cell Growth Inhibition, and Interactions with Proteins, ChemMedChem, 8(2):256-264, 2013.
Links:
[doi:10.1002/Cmdc.201200505]
[show BibTeX]
x
@article{RN20,
author = {de Oliveira, K. N. and Andermark, V. and
von Grafenstein, S. and Onambele, L. A.
and Dahl, G. and Rubbiani, R. and Wolber,
G. and Gabbiani, C. and Messori, L. and
Prokop, A. and Ott, I.},
title = {Butyltin(IV) Benzoates: Inhibition of
Thioredoxin Reductase, Tumor Cell Growth
Inhibition, and Interactions with
Proteins},
journal = {Chemmedchem},
volume = {8},
number = {2},
pages = {256-264},
ISSN = {1860-7179},
DOI = {Doi 10.1002/Cmdc.201200505},
url = {://WOS:000314172700008
http://onlinelibrary.wiley.com/doi/10.1002/cmdc.201200505/abstract
http://onlinelibrary.wiley.com/store/10.1002/cmdc.201200505/asset/256_ftp.pdf?v= 1&t=jdvll0lr&s=8cf79c478b87e51f4c1b5bb9748efa83ed85b36a},
year = {2013},
type = {Journal Article}
}
[85]
M. Enthammer, E. S. Papadakis, M. S. Gachet, M. Deutsch, S. Schwaiger, K. Koziel, M. I. Ashraf, S. Khalid, G. Wolber, G. Packham, R. I. Cutress, H. Stuppner, and J. Troppmair. Isolation of a Novel Thioflavin S-Derived Compound That Inhibits BAG-1-Mediated Protein Interactions and Targets BRAF Inhibitor-Resistant Cell Lines, Mol Cancer Ther, 12(11):2400-2414, 2013.
Links:
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@article{RN12,
author = {Enthammer, M. and Papadakis, E. S. and
Gachet, M. S. and Deutsch, M. and
Schwaiger, S. and Koziel, K. and Ashraf,
M. I. and Khalid, S. and Wolber, G. and
Packham, G. and Cutress, R. I. and
Stuppner, H. and Troppmair, J.},
title = {Isolation of a Novel Thioflavin S-Derived
Compound That Inhibits BAG-1-Mediated
Protein Interactions and Targets BRAF
Inhibitor-Resistant Cell Lines},
journal = {Molecular Cancer Therapeutics},
volume = {12},
number = {11},
pages = {2400-2414},
ISSN = {1535-7163},
DOI = {Doi 10.1158/1535-7163.Mct-13-0142},
url = {://WOS:000326886000011
http://mct.aacrjournals.org/content/12/11/2400
http://mct.aacrjournals.org/content/12/11/2400.full.pdf},
year = {2013},
type = {Journal Article}
}
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S. A. Galar, A. S. Abdelsamie, S. M. Soliman, J. Mortier, G. Wolber, M. M. Ali, H. Tokuda, N. Suzuki, A. Lida, R. A. Ramadan, and H. I. El Diwani. Design, synthesis and structure-activity relationship of novel quinoxaline derivatives as cancer chemopreventive agent by inhibition of tyrosine kinase receptor, Eur J Med Chem, 69:115-124, 2013.
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author = {Galar, S. A. and Abdelsamie, A. S. and
Soliman, S. M. and Mortier, J. and Wolber,
G. and Ali, M. M. and Tokuda, H. and
Suzuki, N. and Lida, A. and Ramadan, R. A.
and El Diwani, H. I.},
title = {Design, synthesis and structure-activity
relationship of novel quinoxaline
derivatives as cancer chemopreventive
agent by inhibition of tyrosine kinase
receptor},
journal = {European Journal of Medicinal Chemistry},
volume = {69},
pages = {115-124},
ISSN = {0223-5234},
DOI = {Doi 10.1016/J.Ejmech.2013.07.049},
url = {://WOS:000330603900011
http://ac.els-cdn.com/S0223523413005023/1-s2.0-S0223523413005023-main.pdf?_tid= ab4af826-4240-11e4-a1d8-00000aacb35d&acdnat=1411380804_70af19db3712904ba5a3c4ccdd1783ee},
year = {2013},
type = {Journal Article}
}
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J. Leschner, G. Wennerberg, J. Feierler, M. Bermudez, B. Welte, I. Kalatskaya, G. Wolber, and A. Faussner. Interruption of the Ionic Lock in the Bradykinin B-2 Receptor Results in Constitutive Internalization and Turns Several Antagonists into Strong Agonists, J Pharmacol Exp Ther, 344(1):85-95, 2013.
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@article{RN21,
author = {Leschner, J. and Wennerberg, G. and
Feierler, J. and Bermudez, M. and Welte,
B. and Kalatskaya, I. and Wolber, G. and
Faussner, A.},
title = {Interruption of the Ionic Lock in the
Bradykinin B-2 Receptor Results in
Constitutive Internalization and Turns
Several Antagonists into Strong Agonists},
journal = {Journal of Pharmacology and Experimental
Therapeutics},
volume = {344},
number = {1},
pages = {85-95},
ISSN = {0022-3565},
DOI = {Doi 10.1124/Jpet.112.199190},
url = {://WOS:000312805500011
http://jpet.aspetjournals.org/content/344/1/85.full.pdf},
year = {2013},
type = {Journal Article}
}
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M. Levay, K. A. Krobert, K. Wittig, N. Voigt, M. Bermudez, G. Wolber, D. Dobrev, F. O. Levy, and T. Wieland. NSC23766, a Widely Used Inhibitor of Rac1 Activation, Additionally Acts as a Competitive Antagonist at Muscarinic Acetylcholine Receptors, J Pharmacol Exp Ther, 347(1):69-79, 2013.
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@article{RN14,
author = {Levay, M. and Krobert, K. A. and Wittig,
K. and Voigt, N. and Bermudez, M. and
Wolber, G. and Dobrev, D. and Levy, F. O.
and Wieland, T.},
title = {NSC23766, a Widely Used Inhibitor of Rac1
Activation, Additionally Acts as a
Competitive Antagonist at Muscarinic
Acetylcholine Receptors},
journal = {Journal of Pharmacology and Experimental
Therapeutics},
volume = {347},
number = {1},
pages = {69-79},
ISSN = {0022-3565},
DOI = {Doi 10.1124/Jpet.113.207266},
url = {://WOS:000324583600008
http://jpet.aspetjournals.org/content/347/1/69.full.pdf},
year = {2013},
type = {Journal Article}
}
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A. Perdih, G. Wolber, and T. Solmajer. Molecular dynamics simulation and linear interaction energy study of d-Glu-based inhibitors of the MurD ligase, J Comput Aided Mol Des, 27(8):723-738, 2013.
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@article{RN15,
author = {Perdih, A. and Wolber, G. and Solmajer,
T.},
title = {Molecular dynamics simulation and linear
interaction energy study of d-Glu-based
inhibitors of the MurD ligase},
journal = {Journal of Computer-Aided Molecular
Design},
volume = {27},
number = {8},
pages = {723-738},
ISSN = {0920-654X},
DOI = {Doi 10.1007/S10822-013-9673-3},
url = {://WOS:000324334600008
http://download.springer.com/static/pdf/612/art%253A10.1007%252Fs10822-013-9673-3.pdf?auth66= 1411553415_824cfb4729b999d5c774dd2180f661a4&ext=.pdf},
year = {2013},
type = {Journal Article}
}
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M. Spetea, M. F. Asim, S. Noha, G. Wolber, and H. Schmidhammer. Current kappa Opioid Receptor Ligands and Discovery of a New Molecular Scaffold as a kappa Opioid Receptor Antagonist Using Pharmacophore-Based Virtual Screening, Curr Pharm Design, 19(42):7362-7372, 2013.
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x
@article{RN10,
author = {Spetea, M. and Asim, M. F. and Noha, S.
and Wolber, G. and Schmidhammer, H.},
title = {Current kappa Opioid Receptor Ligands and
Discovery of a New Molecular Scaffold as a
kappa Opioid Receptor Antagonist Using
Pharmacophore-Based Virtual Screening},
journal = {Current Pharmaceutical Design},
volume = {19},
number = {42},
pages = {7362-7372},
ISSN = {1381-6128},
url = {://WOS:000329431900005},
year = {2013},
type = {Journal Article}
}
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M. Spetea, M. F. Asim, G. Wolber, and H. Schmidhammer. The mu Opioid Receptor and Ligands Acting at the mu Opioid Receptor, as Therapeutics and Potential Therapeutics, Curr Pharm Design, 19(42):7415-7434, 2013.
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x
@article{RN11,
author = {Spetea, M. and Asim, M. F. and Wolber, G.
and Schmidhammer, H.},
title = {The mu Opioid Receptor and Ligands Acting
at the mu Opioid Receptor, as Therapeutics
and Potential Therapeutics},
journal = {Current Pharmaceutical Design},
volume = {19},
number = {42},
pages = {7415-7434},
ISSN = {1381-6128},
url = {://WOS:000329431900010},
year = {2013},
type = {Journal Article}
}
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S. Distinto, F. Esposito, J. Kirchmair, M. C. Cardia, M. Gaspari, E. Maccioni, S. Alcaro, P. Markt, G. Wolber, L. Zinzula, and E. Tramontano. Identification of HIV-1 reverse transcriptase dual inhibitors by a combined shape-, 2D-fingerprint- and pharmacophore-based virtual screening approach, Eur J Med Chem, 50:216-229, 2012.
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author = {Distinto, S. and Esposito, F. and
Kirchmair, J. and Cardia, M. C. and
Gaspari, M. and Maccioni, E. and Alcaro,
S. and Markt, P. and Wolber, G. and
Zinzula, L. and Tramontano, E.},
title = {Identification of HIV-1 reverse
transcriptase dual inhibitors by a
combined shape-, 2D-fingerprint- and
pharmacophore-based virtual screening
approach},
journal = {European Journal of Medicinal Chemistry},
volume = {50},
pages = {216-229},
ISSN = {0223-5234},
DOI = {Doi 10.1016/J.Ejmech.2012.01.056},
url = {://WOS:000303284400024
http://ac.els-cdn.com/S0223523412000724/1-s2.0-S0223523412000724-main.pdf?_tid= d2a118ce-4240-11e4-a14f-00000aab0f02&acdnat=1411380870_38ae86ece5f644d61da0c34a1b013bb3},
year = {2012},
type = {Journal Article}
}
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S. Distinto, M. Yanez, S. Alcaro, M. C. Cardia, M. Gaspari, M. L. Sanna, R. Meleddu, F. Ortuso, J. Kirchmair, P. Markt, A. Bolasco, G. Wolber, D. Secci, and E. Maccioni. Synthesis and biological assessment of novel 2-thiazolylhydrazones and computational analysis of their recognition by monoamine oxidase B, Eur J Med Chem, 48:284-295, 2012.
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@article{RN35,
author = {Distinto, S. and Yanez, M. and Alcaro, S.
and Cardia, M. C. and Gaspari, M. and
Sanna, M. L. and Meleddu, R. and Ortuso,
F. and Kirchmair, J. and Markt, P. and
Bolasco, A. and Wolber, G. and Secci, D.
and Maccioni, E.},
title = {Synthesis and biological assessment of
novel 2-thiazolylhydrazones and
computational analysis of their
recognition by monoamine oxidase B},
journal = {European Journal of Medicinal Chemistry},
volume = {48},
pages = {284-295},
ISSN = {0223-5234},
DOI = {Doi 10.1016/J.Ejmech.2011.12.027},
url = {://WOS:000300484900029
http://ac.els-cdn.com/S0223523411009081/1-s2.0-S0223523411009081-main.pdf?_tid= cfaf5680-4240-11e4-a5cd-00000aacb361&acdnat=1411380865_c4b345c249fcef3e4fe2ac8146c7d68f},
year = {2012},
type = {Journal Article}
}
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A. Faussner, S. Schussler, J. Feierler, M. Bermudez, J. Pfeifer, K. Schnatbaum, T. Tradler, M. Jochum, G. Wolber, and C. Gibson. Binding characteristics of [3H]-JSM10292: a new cell membrane-permeant non-peptide bradykinin B2 receptor antagonist, Br J Pharmacol, 167(4):839-853, 2012.
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@article{RN24,
author = {Faussner, A. and Schussler, S. and
Feierler, J. and Bermudez, M. and Pfeifer,
J. and Schnatbaum, K. and Tradler, T. and
Jochum, M. and Wolber, G. and Gibson, C.},
title = {Binding characteristics of [3H]-JSM10292:
a new cell membrane-permeant non-peptide
bradykinin B2 receptor antagonist},
journal = {British Journal of Pharmacology},
volume = {167},
number = {4},
pages = {839-853},
ISSN = {0007-1188},
DOI = {Doi 10.1111/J.1476-5381.2012.02054.X},
url = {://WOS:000309396100013
http://onlinelibrary.wiley.com/store/10.1111/j.1476-5381.2012.02054.x/asset/j.1476-5381.2012.02054.x.pdf?v= 1&t=i0dnmrs5&s=0ec305f1063dfe790f7a2db2a4d72745d61a878e},
year = {2012},
type = {Journal Article}
}
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L. Guasch, E. Sala, A. Castell-Auvi, L. Cedo, K. R. Liedl, G. Wolber, M. Muehlbacher, M. Mulero, M. Pinent, A. Ardevol, C. Valls, G. Pujadas, and S. Garcia-Vallve. Identification of PPARgamma Partial Agonists of Natural Origin (I): Development of a Virtual Screening Procedure and In Vitro Validation, Plos One, 7(11):, 2012.
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@article{RN22,
author = {Guasch, L. and Sala, E. and Castell-Auvi,
A. and Cedo, L. and Liedl, K. R. and
Wolber, G. and Muehlbacher, M. and Mulero,
M. and Pinent, M. and Ardevol, A. and
Valls, C. and Pujadas, G. and
Garcia-Vallve, S.},
title = {Identification of PPARgamma Partial
Agonists of Natural Origin (I):
Development of a Virtual Screening
Procedure and In Vitro Validation},
journal = {Plos One},
volume = {7},
number = {11},
ISSN = {1932-6203},
DOI = {10.1371/journal.pone.0050816},
url = {://WOS:000312376100202
http://www.plosone.org/article/fetchObject.action?uri= info%3Adoi%2F10.1371%2Fjournal.pone.0050816&representation=PDF},
year = {2012},
type = {Journal Article}
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J. Mortier, C. Rakers, R. Frederick, and G. Wolber. Computational Tools for In Silico Fragment-Based Drug Design, Curr Top Med Chem, 12(17):1935-1943, 2012.
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@article{RN25,
author = {Mortier, J. and Rakers, C. and Frederick,
R. and Wolber, G.},
title = {Computational Tools for In Silico
Fragment-Based Drug Design},
journal = {Current Topics in Medicinal Chemistry},
volume = {12},
number = {17},
pages = {1935-1943},
ISSN = {1568-0266},
url = {://WOS:000313429600009},
year = {2012},
type = {Journal Article}
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M. S. Murgueitio, M. Bermudez, J. Mortier, and G. Wolber. In silico virtual screening approaches for anti-viral drug discovery, Drug Discov Today Technol, 9(3):e219-25, 2012.
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@article{RN127,
author = {Murgueitio, M. S. and Bermudez, M. and
Mortier, J. and Wolber, G.},
title = {In silico virtual screening approaches
for anti-viral drug discovery},
journal = {Drug Discov Today Technol},
volume = {9},
number = {3},
pages = {e219-25},
ISSN = {1740-6749 (Electronic) 1740-6749
(Linking)},
DOI = {10.1016/j.ddtec.2012.07.009},
url = {http://www.ncbi.nlm.nih.gov/pubmed/24990575
http://ac.els-cdn.com/S1740674912000492/1-s2.0-S1740674912000492-main.pdf?_tid= cb79d2a2-4240-11e4-8cca-00000aacb360&acdnat=1411380858_da495ce55c81d16090c75028d80b953c},
year = {2012},
type = {Journal Article}
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S. M. Noha, B. Jazzar, S. Kuehnl, J. M. Rollinger, H. Stuppner, A. M. Schaible, O. Werz, G. Wolber, and D. Schuster. Pharmacophore-based discovery of a novel cytosolic phospholipase A(2)alpha inhibitor, Bioorg Med Chem Lett, 22(2):1202-1207, 2012.
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x
@article{RN36,
author = {Noha, S. M. and Jazzar, B. and Kuehnl, S.
and Rollinger, J. M. and Stuppner, H. and
Schaible, A. M. and Werz, O. and Wolber,
G. and Schuster, D.},
title = {Pharmacophore-based discovery of a novel
cytosolic phospholipase A(2)alpha
inhibitor},
journal = {Bioorganic & Medicinal Chemistry
Letters},
volume = {22},
number = {2},
pages = {1202-1207},
ISSN = {0960-894X},
DOI = {Doi 10.1016/J.Bmcl.2011.11.093},
url = {://WOS:000299653500089
http://ac.els-cdn.com/S0960894X11016374/1-s2.0-S0960894X11016374-main.pdf?_tid= c508eafc-4240-11e4-831f-00000aacb362&acdnat=1411380847_7772547812e66f831632451579fb21ab},
year = {2012},
type = {Journal Article}
}
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R. Ottana, R. Maccari, S. Amuso, G. Wolber, D. Schuster, S. Herdlinger, G. Manao, G. Camici, and P. Paoli. New 4-[(5-arylidene-2-arylimino-4-oxo-3-thiazolidinyl)methyl]benzoic acids active as protein tyrosine phosphatase inhibitors endowed with insulinomimetic effect on mouse C2C12 skeletal muscle cells, Eur J Med Chem, 50:332-343, 2012.
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x
@article{RN30,
author = {Ottana, R. and Maccari, R. and Amuso, S.
and Wolber, G. and Schuster, D. and
Herdlinger, S. and Manao, G. and Camici,
G. and Paoli, P.},
title = {New
4-[(5-arylidene-2-arylimino-4-oxo-3-thiazolidinyl)methyl]benzoic
acids active as protein tyrosine
phosphatase inhibitors endowed with
insulinomimetic effect on mouse C2C12
skeletal muscle cells},
journal = {European Journal of Medicinal Chemistry},
volume = {50},
pages = {332-343},
ISSN = {0223-5234},
DOI = {Doi 10.1016/J.Ejmech.2012.02.012},
url = {://WOS:000303284400036
http://ac.els-cdn.com/S0223523412000888/1-s2.0-S0223523412000888-main.pdf?_tid= bdc34d1e-4240-11e4-9ceb-00000aacb35f&acdnat=1411380835_4d4b004d734d58a8eb4953f4383b947a},
year = {2012},
type = {Journal Article}
}
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S. Santos-Sierra, J. Kirchmair, A. Perna, D. Reiss, K. Kemter, W. Roeschinger, H. Glossmann, S. Gersting, A. C. Muntau, G. Wolber, and F. B. Lagler. Discovery of Novel Pharmacological Chaperones for Pku That Correct Phenylketonuria in Vivo, J Inherit Metab Dis, 35:S3-S3, 2012.
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x
@article{RN26,
author = {Santos-Sierra, S. and Kirchmair, J. and
Perna, A. and Reiss, D. and Kemter, K. and
Roeschinger, W. and Glossmann, H. and
Gersting, S. and Muntau, A. C. and Wolber,
G. and Lagler, F. B.},
title = {Discovery of Novel Pharmacological
Chaperones for Pku That Correct
Phenylketonuria in Vivo},
journal = {Journal of Inherited Metabolic Disease},
volume = {35},
pages = {S3-S3},
ISSN = {0141-8955},
url = {://WOS:000307513100007},
year = {2012},
type = {Journal Article}
}
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S. Santos-Sierra, J. Kirchmair, A. M. Perna, D. Reiss, K. Kemter, W. Roschinger, H. Glossmann, S. W. Gersting, A. C. Muntau, G. Wolber, and F. B. Lagler. Novel pharmacological chaperones that correct phenylketonuria in mice, Hum Mol Genet, 21(8):1877-1887, 2012.
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author = {Santos-Sierra, S. and Kirchmair, J. and
Perna, A. M. and Reiss, D. and Kemter, K.
and Roschinger, W. and Glossmann, H. and
Gersting, S. W. and Muntau, A. C. and
Wolber, G. and Lagler, F. B.},
title = {Novel pharmacological chaperones that
correct phenylketonuria in mice},
journal = {Human Molecular Genetics},
volume = {21},
number = {8},
pages = {1877-1887},
ISSN = {0964-6906},
DOI = {Doi 10.1093/Hmg/Dds001},
url = {://WOS:000302302400016
http://hmg.oxfordjournals.org/content/21/8/1877.full.pdf},
year = {2012},
type = {Journal Article}
}
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A. Schafer, A. Wellner, M. Strauss, A. Schafer, G. Wolber, and R. Gust. Influence of Chlorine or Fluorine Substitution on the Estrogenic Properties of 1-Alkyl-2,3,5-tris(4-hydroxyphenyl)-1H-pyrroles, J Med Chem, 55(22):9607-9618, 2012.
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x
@article{RN23,
author = {Schafer, A. and Wellner, A. and Strauss,
M. and Schafer, A. and Wolber, G. and
Gust, R.},
title = {Influence of Chlorine or Fluorine
Substitution on the Estrogenic Properties
of
1-Alkyl-2,3,5-tris(4-hydroxyphenyl)-1H-pyrroles},
journal = {Journal of Medicinal Chemistry},
volume = {55},
number = {22},
pages = {9607-9618},
ISSN = {0022-2623},
url = {://WOS:000311461500017
http://pubs.acs.org/doi/pdfplus/10.1021/jm300860j},
year = {2012},
type = {Journal Article}
}
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S. von Grafenstein, J. Mihaly-Bison, G. Wolber, V. N. Bochkov, K. R. Liedl, and D. Schuster. Identification of Novel Liver X Receptor Activators by Structure-Based Modeling, J Chem Inf Model, 52(5):1391-1400, 2012.
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[doi:10.1021/Ci300096c]
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@article{RN28,
author = {von Grafenstein, S. and Mihaly-Bison, J.
and Wolber, G. and Bochkov, V. N. and
Liedl, K. R. and Schuster, D.},
title = {Identification of Novel Liver X Receptor
Activators by Structure-Based Modeling},
journal = {Journal of Chemical Information and
Modeling},
volume = {52},
number = {5},
pages = {1391-1400},
ISSN = {1549-9596},
DOI = {Doi 10.1021/Ci300096c},
url = {://WOS:000304385700030
http://pubs.acs.org/doi/pdfplus/10.1021/ci300096c},
year = {2012},
type = {Journal Article}
}
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U. Grienke, J. M. Bison, D. Schuster, D. Guo, S. Guan, C. Cheng, V. N. Bochkov, B. R. Binder, G. Wolber, H. Stuppner, and J. M. Rollinger. In silico approaches to identify FXR-inducing constituents from Ganoderma lucidum - the Chinese mushroom of immortality, Planta Med, 77(12):1243-1244, 2011.
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[doi:10.1055/s-0031-1282129]
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@article{RN42,
author = {Grienke, U. and Bison, J. M. and
Schuster, D. and Guo, D. and Guan, S. and
Cheng, C. and Bochkov, V. N. and Binder,
B. R. and Wolber, G. and Stuppner, H. and
Rollinger, J. M.},
title = {In silico approaches to identify
FXR-inducing constituents from Ganoderma
lucidum - the Chinese mushroom of
immortality},
journal = {Planta Medica},
volume = {77},
number = {12},
pages = {1243-1244},
ISSN = {0032-0943},
DOI = {10.1055/s-0031-1282129},
url = {://WOS:000294139000052},
year = {2011},
type = {Journal Article}
}
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U. Grienke, J. Mihaly-Bison, D. Schuster, T. Afonyushkin, M. Binder, S. H. Guan, C. R. Cheng, G. Wolber, H. Stuppner, D. A. Guo, V. N. Bochkov, and J. M. Rollinger. Pharmacophore-based discovery of FXR-agonists. Part II: Identification of bioactive triterpenes from Ganoderma lucidum, Bioorg Med Chem, 19(22):6779-6791, 2011.
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@article{RN39,
author = {Grienke, U. and Mihaly-Bison, J. and
Schuster, D. and Afonyushkin, T. and
Binder, M. and Guan, S. H. and Cheng, C.
R. and Wolber, G. and Stuppner, H. and
Guo, D. A. and Bochkov, V. N. and
Rollinger, J. M.},
title = {Pharmacophore-based discovery of
FXR-agonists. Part II: Identification of
bioactive triterpenes from Ganoderma
lucidum},
journal = {Bioorganic & Medicinal Chemistry},
volume = {19},
number = {22},
pages = {6779-6791},
ISSN = {0968-0896},
DOI = {Doi 10.1016/J.Bmc.2011.09.039},
url = {://WOS:000296535900028
http://ac.els-cdn.com/S0968089611007747/1-s2.0-S0968089611007747-main.pdf?_tid= ecdb5704-4240-11e4-b338-00000aab0f6b&acdnat=1411380914_67b6f8e2669729c8ceaa125f56154535},
year = {2011},
type = {Journal Article}
}
[64]
J. Kirchmair, S. Distinto, K. R. Liedl, P. Markt, J. M. Rollinger, D. Schuster, G. M. Spitzer, and G. Wolber. Development of anti-viral agents using molecular modeling and virtual screening techniques, Infect Disord Drug Targets, 11(1):64-93, 2011.
Links:
[doi:10.2174/187152611794407782]
[show BibTeX]
x
@article{RN145,
author = {Kirchmair, J. and Distinto, S. and Liedl,
K. R. and Markt, P. and Rollinger, J. M.
and Schuster, D. and Spitzer, G. M. and
Wolber, G.},
title = {Development of anti-viral agents using
molecular modeling and virtual screening
techniques},
journal = {Infectious disorders drug targets},
volume = {11},
number = {1},
pages = {64-93},
ISSN = {2212-3989},
DOI = {10.2174/187152611794407782},
url = {http://www.eurekaselect.com/76753/article},
year = {2011},
type = {Journal Article}
}
[63]
D. V. Kratschmar, A. Vuorinen, T. Da Cunha, G. Wolber, D. Classen-Houben, O. Doblhoffe, D. Schuster, and A. Odermatt. Characterization of activity and binding mode of glycyrrhetinic acid derivatives inhibiting 11 beta-hydroxysteroid dehydrogenase type 2, J Steroid Biochem, 125(1-2):129-142, 2011.
Links:
[doi:10.1016/J.Jsbmb.2010.12.019]
[show BibTeX]
x
@article{RN45,
author = {Kratschmar, D. V. and Vuorinen, A. and Da
Cunha, T. and Wolber, G. and
Classen-Houben, D. and Doblhoffe, O. and
Schuster, D. and Odermatt, A.},
title = {Characterization of activity and binding
mode of glycyrrhetinic acid derivatives
inhibiting 11 beta-hydroxysteroid
dehydrogenase type 2},
journal = {Journal of Steroid Biochemistry and
Molecular Biology},
volume = {125},
number = {1-2},
pages = {129-142},
ISSN = {0960-0760},
DOI = {Doi 10.1016/J.Jsbmb.2010.12.019},
url = {://WOS:000292174400015
http://ac.els-cdn.com/S0960076011000057/1-s2.0-S0960076011000057-main.pdf?_tid= f070383a-4240-11e4-87eb-00000aab0f27&acdnat=1411380920_f9714622e17077fee892d66e6f45e49a},
year = {2011},
type = {Journal Article}
}
[62]
S. M. Noha, A. G. Atanasov, D. Schuster, P. Markt, N. Fakhrudin, E. H. Heiss, O. Schrammel, J. M. Rollinger, H. Stuppner, V. M. Dirsch, and G. Wolber. Discovery of a novel IKK-beta inhibitor by ligand-based virtual screening techniques, Bioorg Med Chem Lett, 21(1):577-583, 2011.
Links:
[doi:10.1016/J.Bmcl.2010.10.051]
[show BibTeX]
x
@article{RN53,
author = {Noha, S. M. and Atanasov, A. G. and
Schuster, D. and Markt, P. and Fakhrudin,
N. and Heiss, E. H. and Schrammel, O. and
Rollinger, J. M. and Stuppner, H. and
Dirsch, V. M. and Wolber, G.},
title = {Discovery of a novel IKK-beta inhibitor
by ligand-based virtual screening
techniques},
journal = {Bioorganic & Medicinal Chemistry
Letters},
volume = {21},
number = {1},
pages = {577-583},
ISSN = {0960-894X},
DOI = {Doi 10.1016/J.Bmcl.2010.10.051},
url = {://WOS:000285544400122
http://ac.els-cdn.com/S0960894X1001512X/1-s2.0-S0960894X1001512X-main.pdf?_tid= e7822828-4240-11e4-9a26-00000aacb35e&acdnat=1411380905_15834d8aeb245e12d3dbba0e2b610014},
year = {2011},
type = {Journal Article}
}
[61]
P. H. Pfisterer, C. X. Shen, Z. Nikolovska-Coleska, L. Schyschka, D. Schuster, A. Rudy, G. Wolber, A. M. Vollmar, J. M. Rollinger, and H. Stuppner. In silico discovery of acylated flavonol monorhamnosides from Eriobotrya japonica as natural, small-molecular weight inhibitors of XIAP BIR3, Bioorg Med Chem, 19(2):1002-1009, 2011.
Links:
[doi:10.1016/J.Bmc.2010.10.046]
[show BibTeX]
x
@article{RN49,
author = {Pfisterer, P. H. and Shen, C. X. and
Nikolovska-Coleska, Z. and Schyschka, L.
and Schuster, D. and Rudy, A. and Wolber,
G. and Vollmar, A. M. and Rollinger, J. M.
and Stuppner, H.},
title = {In silico discovery of acylated flavonol
monorhamnosides from Eriobotrya japonica
as natural, small-molecular weight
inhibitors of XIAP BIR3},
journal = {Bioorganic & Medicinal Chemistry},
volume = {19},
number = {2},
pages = {1002-1009},
ISSN = {0968-0896},
DOI = {Doi 10.1016/J.Bmc.2010.10.046},
url = {://WOS:000287590500031
http://ac.els-cdn.com/S0968089610009697/1-s2.0-S0968089610009697-main.pdf?_tid= e4826df4-4240-11e4-8d17-00000aab0f01&acdnat=1411380900_b468f81c63c984f71b8106b9f010a3a3},
year = {2011},
type = {Journal Article}
}
[60]
A. Schafer, A. Wellner, M. Strauss, G. Wolber, and R. Gust. Development of 2,3,5-Triaryl-1H-pyrroles as Estrogen Receptor alpha Selective Ligands, ChemMedChem, 6(11):2055-2062, 2011.
Links:
[doi:10.1002/Cmdc.201100283]
[show BibTeX]
x
@article{RN40,
author = {Schafer, A. and Wellner, A. and Strauss,
M. and Wolber, G. and Gust, R.},
title = {Development of 2,3,5-Triaryl-1H-pyrroles
as Estrogen Receptor alpha Selective
Ligands},
journal = {Chemmedchem},
volume = {6},
number = {11},
pages = {2055-2062},
ISSN = {1860-7179},
DOI = {Doi 10.1002/Cmdc.201100283},
url = {://WOS:000297416900016
http://onlinelibrary.wiley.com/doi/10.1002/cmdc.201100283/abstract
http://onlinelibrary.wiley.com/store/10.1002/cmdc.201100283/asset/2055_ftp.pdf?v= 1&t=jdvm62xr&s=0a1c716ec030a5bbd99ce1333ff10b1162aab97b},
year = {2011},
type = {Journal Article}
}
[59]
D. Schuster, D. Kowalik, J. Kirchmair, C. Laggner, P. Markt, C. Aebischer-Gumy, F. Strohle, G. Moller, G. Wolber, T. Wilckens, T. Langer, A. Odermatt, and J. Adamski. Identification of chemically diverse, novel inhibitors of 17 beta-hydroxysteroid dehydrogenase type 3 and 5 by pharmacophore-based virtual screening, J Steroid Biochem, 125(1-2):148-161, 2011.
Links:
[doi:10.1016/J.Jsbmb.2011.01.016]
[show BibTeX]
x
@article{RN46,
author = {Schuster, D. and Kowalik, D. and
Kirchmair, J. and Laggner, C. and Markt,
P. and Aebischer-Gumy, C. and Strohle, F.
and Moller, G. and Wolber, G. and
Wilckens, T. and Langer, T. and Odermatt,
A. and Adamski, J.},
title = {Identification of chemically diverse,
novel inhibitors of 17 beta-hydroxysteroid
dehydrogenase type 3 and 5 by
pharmacophore-based virtual screening},
journal = {Journal of Steroid Biochemistry and
Molecular Biology},
volume = {125},
number = {1-2},
pages = {148-161},
ISSN = {0960-0760},
DOI = {Doi 10.1016/J.Jsbmb.2011.01.016},
url = {://WOS:000292174400017
http://ac.els-cdn.com/S096007601100029X/1-s2.0-S096007601100029X-main.pdf?_tid= f36a6740-4240-11e4-8c6b-00000aacb362&acdnat=1411380925_0833b0aacfad662a3b491df135cdb746},
year = {2011},
type = {Journal Article}
}
[58]
D. Schuster, P. Markt, U. Grienke, J. Mihaly-Bison, M. Binder, S. M. Noha, J. M. Rollinger, H. Stuppner, V. N. Bochkov, and G. Wolber. Pharmacophore-based discovery of FXR agonists. Part I: Model development and experimental validation, Bioorg Med Chem, 19(23):7168-7180, 2011.
Links:
[doi:10.1016/J.Bmc.2011.09.056]
[show BibTeX]
x
@article{RN38,
author = {Schuster, D. and Markt, P. and Grienke,
U. and Mihaly-Bison, J. and Binder, M. and
Noha, S. M. and Rollinger, J. M. and
Stuppner, H. and Bochkov, V. N. and
Wolber, G.},
title = {Pharmacophore-based discovery of FXR
agonists. Part I: Model development and
experimental validation},
journal = {Bioorganic & Medicinal Chemistry},
volume = {19},
number = {23},
pages = {7168-7180},
ISSN = {0968-0896},
DOI = {Doi 10.1016/J.Bmc.2011.09.056},
url = {://WOS:000296752300023
http://ac.els-cdn.com/S0968089611007917/1-s2.0-S0968089611007917-main.pdf?_tid= d9c96cf0-4240-11e4-b1af-00000aacb362&acdnat=1411380882_821a3ff30b0a83526fc8e74ae85a2ab4},
year = {2011},
type = {Journal Article}
}
[57]
B. Waltenberger, D. Schuster, S. Paramapojn, W. Gritsanapan, G. Wolber, J. M. Rollinger, and H. Stuppner. Predicting cyclooxygenase inhibition by three-dimensional pharmacophoric profiling. Part II: Identification of enzyme inhibitors from Prasaplai, a Thai traditional medicine, Phytomedicine, 18(2-3):119-133, 2011.
Links:
[doi:10.1016/J.Phymed.2010.08.002]
[show BibTeX]
x
@article{RN48,
author = {Waltenberger, B. and Schuster, D. and
Paramapojn, S. and Gritsanapan, W. and
Wolber, G. and Rollinger, J. M. and
Stuppner, H.},
title = {Predicting cyclooxygenase inhibition by
three-dimensional pharmacophoric
profiling. Part II: Identification of
enzyme inhibitors from Prasaplai, a Thai
traditional medicine},
journal = {Phytomedicine},
volume = {18},
number = {2-3},
pages = {119-133},
ISSN = {0944-7113},
DOI = {Doi 10.1016/J.Phymed.2010.08.002},
url = {://WOS:000287767800005
http://ac.els-cdn.com/S0944711310002564/1-s2.0-S0944711310002564-main.pdf?_tid= d764b1cc-4240-11e4-8566-00000aacb361&acdnat=1411380878_04ee0e1144e9c8d4d34a03cb1fb4d185},
year = {2011},
type = {Journal Article}
}
[56]
B. Waltenberger, K. Wiechmann, J. Bauer, P. Markt, S. M. Noha, G. Wolber, J. M. Rollinger, O. Werz, D. Schuster, and H. Stuppner. Pharmacophore Modeling and Virtual Screening for Novel Acidic Inhibitors of Microsomal Prostaglandin E-2 Synthase-1 (mPGES-1), J Med Chem, 54(9):3163-3174, 2011.
Links:
[doi:10.1021/Jm101309g]
[show BibTeX]
x
@article{RN44,
author = {Waltenberger, B. and Wiechmann, K. and
Bauer, J. and Markt, P. and Noha, S. M.
and Wolber, G. and Rollinger, J. M. and
Werz, O. and Schuster, D. and Stuppner,
H.},
title = {Pharmacophore Modeling and Virtual
Screening for Novel Acidic Inhibitors of
Microsomal Prostaglandin E-2 Synthase-1
(mPGES-1)},
journal = {Journal of Medicinal Chemistry},
volume = {54},
number = {9},
pages = {3163-3174},
ISSN = {0022-2623},
DOI = {Doi 10.1021/Jm101309g},
url = {://WOS:000290126800003
http://pubs.acs.org/doi/pdfplus/10.1021/jm101309g},
year = {2011},
type = {Journal Article}
}
[55]
M. Enthammer, G. Wolber, H. Stuppner, M. Deutsch, and J. Troppmair. Targeting the BAG-1/Hsp70 axis to inhibit tumor growth, Febs J, 277:176-176, 2010.
Links:
[show BibTeX]
x
@article{RN67,
author = {Enthammer, M. and Wolber, G. and
Stuppner, H. and Deutsch, M. and
Troppmair, J.},
title = {Targeting the BAG-1/Hsp70 axis to inhibit
tumor growth},
journal = {Febs Journal},
volume = {277},
pages = {176-176},
ISSN = {1742-464X},
url = {://WOS:000278565100618},
year = {2010},
type = {Journal Article}
}
[54]
N. Fakhrudin, A. Ladurner, A. Atanasov, E. Heiss, L. Baumgartner, P. Markt, D. Schuster, E. Ellmerer, G. Wolber, J. Rollinger, H. Stuppner, and V. Dirsch. Discovery and mechanistic characterization of neolignans as PPAR-gamma agonists, Febs J, 277:68-69, 2010.
Links:
[show BibTeX]
x
@article{RN66,
author = {Fakhrudin, N. and Ladurner, A. and
Atanasov, A. and Heiss, E. and
Baumgartner, L. and Markt, P. and
Schuster, D. and Ellmerer, E. and Wolber,
G. and Rollinger, J. and Stuppner, H. and
Dirsch, V.},
title = {Discovery and mechanistic
characterization of neolignans as
PPAR-gamma agonists},
journal = {Febs Journal},
volume = {277},
pages = {68-69},
ISSN = {1742-464X},
url = {://WOS:000278565100248},
year = {2010},
type = {Journal Article}
}
[53]
N. Fakhrudin, A. Ladurner, A. G. Atanasov, E. H. Heiss, L. Baumgartner, P. Markt, D. Schuster, E. P. Ellmerer, G. Wolber, J. M. Rollinger, H. Stuppner, and V. M. Dirsch. Computer-Aided Discovery, Validation, and Mechanistic Characterization of Novel Neolignan Activators of Peroxisome Proliferator-Activated Receptor γ, Mol Pharmacol, 77(4):559-566, 2010.
Links:
[doi:10.1124/mol.109.062141]
[show BibTeX]
x
@article{RN146,
author = {Fakhrudin, Nanang and Ladurner, Angela
and Atanasov, Atanas G. and Heiss, Elke H.
and Baumgartner, Lisa and Markt, Patrick
and Schuster, Daniela and Ellmerer, Ernst
P. and Wolber, Gerhard and Rollinger,
Judith M. and Stuppner, Hermann and
Dirsch, Verena M.},
title = {Computer-Aided Discovery, Validation, and
Mechanistic Characterization of Novel
Neolignan Activators of Peroxisome
Proliferator-Activated Receptor γ},
journal = {Molecular Pharmacology},
volume = {77},
number = {4},
pages = {559-566},
DOI = {10.1124/mol.109.062141},
url = {http://molpharm.aspetjournals.org/content/77/4/559.abstract
http://molpharm.aspetjournals.org/content/77/4/559.full.pdf},
year = {2010},
type = {Journal Article}
}
[52]
M. Goebel, G. Wolber, P. Markt, B. Staels, T. Unger, U. Kintscher, and R. Gust. Characterization of new PPAR gamma agonists: Benzimidazole derivatives-importance of positions 5 and 6, and computational studies on the binding mode, Bioorg Med Chem, 18(16):5885-5895, 2010.
Links:
[doi:10.1016/J.Bmc.2010.06.102]
[show BibTeX]
x
@article{RN59,
author = {Goebel, M. and Wolber, G. and Markt, P.
and Staels, B. and Unger, T. and
Kintscher, U. and Gust, R.},
title = {Characterization of new PPAR gamma
agonists: Benzimidazole
derivatives-importance of positions 5 and
6, and computational studies on the
binding mode},
journal = {Bioorganic & Medicinal Chemistry},
volume = {18},
number = {16},
pages = {5885-5895},
ISSN = {0968-0896},
DOI = {Doi 10.1016/J.Bmc.2010.06.102},
url = {://WOS:000280664100011
http://ac.els-cdn.com/S0968089610006309/1-s2.0-S0968089610006309-main.pdf?_tid= 1dbbb09e-4241-11e4-974e-00000aacb361&acdnat=1411380996_1a144cf8b6d634f437abc795aa808c95},
year = {2010},
type = {Journal Article}
}
[51]
U. Grienke, M. Schmidtke, J. Kirchmair, K. Pfarr, P. Wutzler, R. Durrwald, G. Wolber, K. R. Liedl, H. Stuppner, and J. M. Rollinger. Antiviral Potential and Molecular Insight into Neuraminidase Inhibiting Diarylheptanoids from Alpinia katsumadai, J Med Chem, 53(2):778-786, 2010.
Links:
[doi:10.1021/Jm901440f]
[show BibTeX]
x
@article{RN73,
author = {Grienke, U. and Schmidtke, M. and
Kirchmair, J. and Pfarr, K. and Wutzler,
P. and Durrwald, R. and Wolber, G. and
Liedl, K. R. and Stuppner, H. and
Rollinger, J. M.},
title = {Antiviral Potential and Molecular Insight
into Neuraminidase Inhibiting
Diarylheptanoids from Alpinia katsumadai},
journal = {Journal of Medicinal Chemistry},
volume = {53},
number = {2},
pages = {778-786},
ISSN = {0022-2623},
DOI = {Doi 10.1021/Jm901440f},
url = {://WOS:000273672100024
http://pubs.acs.org/doi/pdfplus/10.1021/jm901440f},
year = {2010},
type = {Journal Article}
}
[50]
L. G. Nashev, D. Schuster, C. Laggner, S. Sodha, T. Langer, G. Wolber, and A. Odermatt. The UV-filter benzophenone-1 inhibits 17 beta-hydroxysteroid dehydrogenase type 3: Virtual screening as a strategy to identify potential endocrine disrupting chemicals, Biochem Pharmacol, 79(8):1189-1199, 2010.
Links:
[doi:10.1016/J.Bcp.2009.12.005]
[show BibTeX]
x
@article{RN70,
author = {Nashev, L. G. and Schuster, D. and
Laggner, C. and Sodha, S. and Langer, T.
and Wolber, G. and Odermatt, A.},
title = {The UV-filter benzophenone-1 inhibits 17
beta-hydroxysteroid dehydrogenase type 3:
Virtual screening as a strategy to
identify potential endocrine disrupting
chemicals},
journal = {Biochemical Pharmacology},
volume = {79},
number = {8},
pages = {1189-1199},
ISSN = {0006-2952},
DOI = {Doi 10.1016/J.Bcp.2009.12.005},
url = {://WOS:000275391400014
http://ac.els-cdn.com/S0006295209010624/1-s2.0-S0006295209010624-main.pdf?_tid= 1318166e-4241-11e4-ab41-00000aacb35e&acdnat=1411380978_cdb785e0811ed886426510660287dd66},
year = {2010},
type = {Journal Article}
}
[49]
P. Pfisterer, Z. Nikolovska-Coleska, L. Schyschka, D. Schuster, A. Rudy, G. Wolber, A. Vollmar, J. Rollinger, and H. Stuppner. Acylated flavonol monorhamnosides from Eriobotrya japonica as XIAP BIR3 inhibitors revealed by in silica and HPLC-SPE-NMR techniques, Planta Med, 76(12):1344-1345, 2010.
Links:
[doi:10.1055/s-0030-1264888]
[show BibTeX]
x
@article{RN63,
author = {Pfisterer, P. and Nikolovska-Coleska, Z.
and Schyschka, L. and Schuster, D. and
Rudy, A. and Wolber, G. and Vollmar, A.
and Rollinger, J. and Stuppner, H.},
title = {Acylated flavonol monorhamnosides from
Eriobotrya japonica as XIAP BIR3
inhibitors revealed by in silica and
HPLC-SPE-NMR techniques},
journal = {Planta Medica},
volume = {76},
number = {12},
pages = {1344-1345},
ISSN = {0032-0943},
DOI = {10.1055/s-0030-1264888},
url = {://WOS:000282066500709},
year = {2010},
type = {Journal Article}
}
[48]
P. H. Pfisterer, G. Wolber, T. Efferth, J. M. Rollinger, and H. Stuppner. Natural products in structure-assisted design of molecular cancer therapeutics, Curr Pharm Design, 16(15):1718-1741, 2010.
Links:
[doi:10.2174/138161210791164027]
[show BibTeX]
x
@article{RN68,
author = {Pfisterer, P. H. and Wolber, G. and
Efferth, T. and Rollinger, J. M. and
Stuppner, H.},
title = {Natural products in structure-assisted
design of molecular cancer therapeutics},
journal = {Current Pharmaceutical Design},
volume = {16},
number = {15},
pages = {1718-1741},
ISSN = {1381-6128},
DOI = {10.2174/138161210791164027},
url = {://WOS:000277126000007},
year = {2010},
type = {Journal Article}
}
[47]
J. Rollinger, D. Kratschmar, D. Schuster, P. Pfisterer, S. Brandstotter, H. Stuppner, G. Wolber, and A. Odermatt. In silico access for the discovery of 11 beta-HSD 1 inhibiting triterpenes from Eriobotrya japonica, Planta Med, 76(12):1181-1181, 2010.
Links:
[doi:10.1055/s-0030-1264252]
[show BibTeX]
x
@article{RN61,
author = {Rollinger, J. and Kratschmar, D. and
Schuster, D. and Pfisterer, P. and
Brandstotter, S. and Stuppner, H. and
Wolber, G. and Odermatt, A.},
title = {In silico access for the discovery of 11
beta-HSD 1 inhibiting triterpenes from
Eriobotrya japonica},
journal = {Planta Medica},
volume = {76},
number = {12},
pages = {1181-1181},
ISSN = {0032-0943},
DOI = {10.1055/s-0030-1264252},
url = {://WOS:000282066500073},
year = {2010},
type = {Journal Article}
}
[46]
J. M. Rollinger, D. V. Kratschmar, D. Schuster, P. H. Pfisterer, C. Gumy, E. M. Aubry, S. Brandstotter, H. Stuppner, G. Wolber, and A. Odermatt. 11 beta-Hydroxysteroid dehydrogenase 1 inhibiting constituents from Eriobotrya japonica revealed by bioactivity-guided isolation and computational approaches, Bioorg Med Chem, 18(4):1507-1515, 2010.
Links:
[doi:10.1016/J.Bmc.2010.01.010]
[show BibTeX]
x
@article{RN72,
author = {Rollinger, J. M. and Kratschmar, D. V.
and Schuster, D. and Pfisterer, P. H. and
Gumy, C. and Aubry, E. M. and
Brandstotter, S. and Stuppner, H. and
Wolber, G. and Odermatt, A.},
title = {11 beta-Hydroxysteroid dehydrogenase 1
inhibiting constituents from Eriobotrya
japonica revealed by bioactivity-guided
isolation and computational approaches},
journal = {Bioorganic & Medicinal Chemistry},
volume = {18},
number = {4},
pages = {1507-1515},
ISSN = {0968-0896},
DOI = {Doi 10.1016/J.Bmc.2010.01.010},
url = {://WOS:000274425500016
http://ac.els-cdn.com/S0968089610000295/1-s2.0-S0968089610000295-main.pdf?_tid= 07b1dcce-4241-11e4-a26d-00000aab0f6c&acdnat=1411380959_65bcb9a54c995606feea5afea87bb4fd},
year = {2010},
type = {Journal Article}
}
[45]
R. Rubbiani, I. Kitanovic, H. Alborzinia, S. Can, A. Kitanovic, L. A. Onambele, M. Stefanopoulou, Y. Geldmacher, W. S. Sheldrick, G. Wolber, A. Prokop, S. Wolfl, and I. Ottt. Benzimidazol-2-ylidene Gold(I) Complexes Are Thioredoxin Reductase Inhibitors with Multiple Antitumor Properties, J Med Chem, 53(24):8608-8618, 2010.
Links:
[doi:10.1021/Jm100801e]
[show BibTeX]
x
@article{RN54,
author = {Rubbiani, R. and Kitanovic, I. and
Alborzinia, H. and Can, S. and Kitanovic,
A. and Onambele, L. A. and Stefanopoulou,
M. and Geldmacher, Y. and Sheldrick, W. S.
and Wolber, G. and Prokop, A. and Wolfl,
S. and Ottt, I.},
title = {Benzimidazol-2-ylidene Gold(I) Complexes
Are Thioredoxin Reductase Inhibitors with
Multiple Antitumor Properties},
journal = {Journal of Medicinal Chemistry},
volume = {53},
number = {24},
pages = {8608-8618},
ISSN = {0022-2623},
DOI = {Doi 10.1021/Jm100801e},
url = {://WOS:000285264300014
http://pubs.acs.org/doi/pdfplus/10.1021/jm100801e},
year = {2010},
type = {Journal Article}
}
[44]
D. Schuster, L. Kern, D. P. Hristozov, L. Terfloth, B. Bienfait, C. Laggner, J. Kirchmair, U. Grienke, G. Wolber, T. Langer, H. Stuppner, J. Gasteiger, and J. M. Rollinger. Applications of Integrated Data Mining Methods to Exploring Natural Product Space for Acetylcholinesterase Inhibitors, Combinatorial Chemistry & High Throughput Screening, 13(1):54-66, 2010.
Links:
[show BibTeX]
x
@article{RN75,
author = {Schuster, D. and Kern, L. and Hristozov,
D. P. and Terfloth, L. and Bienfait, B.
and Laggner, C. and Kirchmair, J. and
Grienke, U. and Wolber, G. and Langer, T.
and Stuppner, H. and Gasteiger, J. and
Rollinger, J. M.},
title = {Applications of Integrated Data Mining
Methods to Exploring Natural Product Space
for Acetylcholinesterase Inhibitors},
journal = {Combinatorial Chemistry & High Throughput
Screening},
volume = {13},
number = {1},
pages = {54-66},
ISSN = {1386-2073},
url = {://WOS:000274021800007},
year = {2010},
type = {Journal Article}
}
[43]
D. Schuster, M. Spetea, M. Music, S. Rief, M. Fink, J. Kirchmair, J. Schutz, G. Wolber, T. Langer, H. Stuppner, H. Schmidhammer, and J. M. Rollinger. Morphinans and isoquinolines: Acetylcholinesterase inhibition, pharmacophore modeling, and interaction with opioid receptors, Bioorg Med Chem, 18(14):5071-5080, 2010.
Links:
[doi:10.1016/J.Bmc.2010.05.071]
[show BibTeX]
x
@article{RN64,
author = {Schuster, D. and Spetea, M. and Music, M.
and Rief, S. and Fink, M. and Kirchmair,
J. and Schutz, J. and Wolber, G. and
Langer, T. and Stuppner, H. and
Schmidhammer, H. and Rollinger, J. M.},
title = {Morphinans and isoquinolines:
Acetylcholinesterase inhibition,
pharmacophore modeling, and interaction
with opioid receptors},
journal = {Bioorganic & Medicinal Chemistry},
volume = {18},
number = {14},
pages = {5071-5080},
ISSN = {0968-0896},
DOI = {Doi 10.1016/J.Bmc.2010.05.071},
url = {://WOS:000279744700025
http://ac.els-cdn.com/S096808961000502X/1-s2.0-S096808961000502X-main.pdf?_tid= 16953092-4241-11e4-9a26-00000aacb35e&acdnat=1411380984_f0779c4eeef7c816ebcd45393f5b7194},
year = {2010},
type = {Journal Article}
}
[42]
D. Schuster, B. Waltenberger, J. Kirchmair, S. Distinto, P. Markt, H. Stuppner, J. M. Rollinger, and G. Wolber. Predicting Cyclooxygenase Inhibition by Three-Dimensional Pharmacophoric Profiling. Part I: Model Generation, Validation and Applicability in Ethnopharmacology, Mol Inf, 29(1-2):75-86, 2010.
Links:
[doi:10.1002/Minf.200900071]
[show BibTeX]
x
@article{RN74,
author = {Schuster, D. and Waltenberger, B. and
Kirchmair, J. and Distinto, S. and Markt,
P. and Stuppner, H. and Rollinger, J. M.
and Wolber, G.},
title = {Predicting Cyclooxygenase Inhibition by
Three-Dimensional Pharmacophoric
Profiling. Part I: Model Generation,
Validation and Applicability in
Ethnopharmacology},
journal = {Molecular Informatics},
volume = {29},
number = {1-2},
pages = {75-86},
ISSN = {1868-1743},
DOI = {Doi 10.1002/Minf.200900071},
url = {://WOS:000275879300008
http://onlinelibrary.wiley.com/store/10.1002/minf.200900071/asset/75_ftp.pdf?v= 1&t=i0dnol2q&s=71943a78fb1d037012a4867a156bf738e3a4cf5c},
year = {2010},
type = {Journal Article}
}
[41]
D. Schuster, and G. Wolber. Identification of bioactive natural products by pharmacophore-based virtual screening, Curr Pharm Design, 16(15):1666-1681, 2010.
Links:
[doi:10.2174/138161210791164072]
[show BibTeX]
x
@article{RN69,
author = {Schuster, D. and Wolber, G.},
title = {Identification of bioactive natural
products by pharmacophore-based virtual
screening},
journal = {Current Pharmaceutical Design},
volume = {16},
number = {15},
pages = {1666-1681},
ISSN = {1381-6128},
DOI = {10.2174/138161210791164072},
url = {://WOS:000277126000003
http://www.eurekaselect.com/71570/article},
year = {2010},
type = {Journal Article}
}
[40]
D. Schuster, and G. Wolber. Pharmacophore-guided elucidation of the active principle from natural compounds, Planta Med, 76(12):1179-1179, 2010.
Links:
[doi:10.1055/s-0030-1264244]
[show BibTeX]
x
@article{RN60,
author = {Schuster, D. and Wolber, G.},
title = {Pharmacophore-guided elucidation of the
active principle from natural compounds},
journal = {Planta Medica},
volume = {76},
number = {12},
pages = {1179-1179},
ISSN = {0032-0943},
DOI = {10.1055/s-0030-1264244},
url = {://WOS:000282066500065},
year = {2010},
type = {Journal Article}
}
[39]
A. M. Scutaru, M. Wenzel, H. Scheffler, G. Wolber, and R. Gust. Optimization of the N-Lost Drugs Melphalan and Bendamustine: Synthesis and Cytotoxicity of a New Set of Dendrimer-Drug Conjugates as Tumor Therapeutic Agents, Bioconjug Chem, 21(10):1728-1743, 2010.
Links:
[doi:10.1021/Bc900453f]
[show BibTeX]
x
@article{RN56,
author = {Scutaru, A. M. and Wenzel, M. and
Scheffler, H. and Wolber, G. and Gust,
R.},
title = {Optimization of the N-Lost Drugs
Melphalan and Bendamustine: Synthesis and
Cytotoxicity of a New Set of
Dendrimer-Drug Conjugates as Tumor
Therapeutic Agents},
journal = {Bioconjugate Chemistry},
volume = {21},
number = {10},
pages = {1728-1743},
ISSN = {1043-1802},
DOI = {Doi 10.1021/Bc900453f},
url = {://WOS:000283101000004
http://pubs.acs.org/doi/pdfplus/10.1021/bc900453f},
year = {2010},
type = {Journal Article}
}
[38]
T. Seidel, G. Ibis, F. Bendix, and G. Wolber. Strategies for 3D pharmacophore-based virtual screening, Drug Discovery Today: Technologies, 7(4):e221-e228, 2010.
Links:
[doi:10.1016/j.ddtec.2010.11.004]
[show BibTeX]
x
@article{RN149,
author = {Seidel, Thomas and Ibis, Gökhan and
Bendix, Fabian and Wolber, Gerhard},
title = {Strategies for 3D pharmacophore-based
virtual screening},
journal = {Drug Discovery Today: Technologies},
volume = {7},
number = {4},
pages = {e221-e228},
ISSN = {1740-6749},
DOI = {10.1016/j.ddtec.2010.11.004},
url = {http://www.sciencedirect.com/science/article/pii/S1740674910000375
http://ac.els-cdn.com/S1740674910000375/1-s2.0-S1740674910000375-main.pdf?_tid= a44c90c2-4338-11e4-b35e-00000aab0f26&acdnat=1411487308_5e2a9c8b80c22ea886bffb40225bf767},
year = {2010},
type = {Journal Article}
}
[37]
G. M. Spitzer, M. Heiss, M. Mangold, P. Mark, J. Kirchmair, G. Wolber, and K. R. Liedl. One Concept, Three Implementations of 3D Pharmacophore-Based Virtual Screening: Distinct Coverage of Chemical Search Space, J Chem Inf Model, 50(7):1241-1247, 2010.
Links:
[doi:10.1021/Ci100136b]
[show BibTeX]
x
@article{RN65,
author = {Spitzer, G. M. and Heiss, M. and Mangold,
M. and Mark, P. and Kirchmair, J. and
Wolber, G. and Liedl, K. R.},
title = {One Concept, Three Implementations of 3D
Pharmacophore-Based Virtual Screening:
Distinct Coverage of Chemical Search
Space},
journal = {Journal of Chemical Information and
Modeling},
volume = {50},
number = {7},
pages = {1241-1247},
ISSN = {1549-9596},
DOI = {Doi 10.1021/Ci100136b},
url = {://WOS:000280183200005
http://pubs.acs.org/doi/pdfplus/10.1021/ci100136b},
year = {2010},
type = {Journal Article}
}
[36]
B. Waltenberger, D. Schuster, S. Paramapojn, W. Gritsanapan, G. Wolber, J. Rollinger, and H. Stuppner. In silico strategy for the identification of cyclooxygenase inhibitors from the Thai medicinal mixture Prasaplai, Planta Med, 76(12):1173-1173, 2010.
Links:
[doi:10.1055/s-0030-1264217]
[show BibTeX]
x
@article{RN62,
author = {Waltenberger, B. and Schuster, D. and
Paramapojn, S. and Gritsanapan, W. and
Wolber, G. and Rollinger, J. and Stuppner,
H.},
title = {In silico strategy for the identification
of cyclooxygenase inhibitors from the Thai
medicinal mixture Prasaplai},
journal = {Planta Medica},
volume = {76},
number = {12},
pages = {1173-1173},
ISSN = {0032-0943},
DOI = {10.1055/s-0030-1264217},
url = {://WOS:000282066500038},
year = {2010},
type = {Journal Article}
}
[35]
G. Wolber. 3D pharmacophore elucidation and virtual screening, Drug Discovery Today: Technologies, 7(4):e203-e204, 2010.
Links:
[doi:10.1016/j.ddtec.2010.12.004]
[show BibTeX]
x
@article{RN148,
author = {Wolber, Gerhard},
title = {3D pharmacophore elucidation and virtual
screening},
journal = {Drug Discovery Today: Technologies},
volume = {7},
number = {4},
pages = {e203-e204},
ISSN = {1740-6749},
DOI = {10.1016/j.ddtec.2010.12.004},
url = {http://www.sciencedirect.com/science/article/pii/S1740674910000594
http://ac.els-cdn.com/S1740674910000594/1-s2.0-S1740674910000594-main.pdf?_tid= 9d9770c6-4338-11e4-8e98-00000aab0f26&acdnat=1411487297_6c73913aac983d10bbaefbbd42d854c2},
year = {2010},
type = {Journal Article}
}
[34]
D. Classen-Houben, D. Schuster, T. Da Cunha, A. Odermatt, G. Wolber, U. Jordis, and B. Kueenburg. Selective inhibition of 11 beta-hydroxysteroid dehydrogenase 1 by 18 alpha-glycyrrhetinic acid but not 18 beta-glycyrrhetinic acid, J Steroid Biochem, 113(3-5):248-252, 2009.
Links:
[doi:10.1016/J.Jsbmb.2009.01.009]
[show BibTeX]
x
@article{RN80,
author = {Classen-Houben, D. and Schuster, D. and
Da Cunha, T. and Odermatt, A. and Wolber,
G. and Jordis, U. and Kueenburg, B.},
title = {Selective inhibition of 11
beta-hydroxysteroid dehydrogenase 1 by 18
alpha-glycyrrhetinic acid but not 18
beta-glycyrrhetinic acid},
journal = {Journal of Steroid Biochemistry and
Molecular Biology},
volume = {113},
number = {3-5},
pages = {248-252},
ISSN = {0960-0760},
DOI = {Doi 10.1016/J.Jsbmb.2009.01.009},
url = {://WOS:000264667700015
http://ac.els-cdn.com/S0960076009000235/1-s2.0-S0960076009000235-main.pdf?_tid= 3fb59e94-4241-11e4-9940-00000aacb35e&acdnat=1411381053_e5218dc0338bb5180ca2156369c587b7},
year = {2009},
type = {Journal Article}
}
[33]
J. Kirchmair, S. Distinto, P. Markt, D. Schuster, G. M. Spitzer, K. R. Liedl, and G. Wolber. How To Optimize Shape-Based Virtual Screening: Choosing the Right Query and Including Chemical Information, J Chem Inf Model, 49(3):678-692, 2009.
Links:
[doi:10.1021/Ci8004226]
[show BibTeX]
x
@article{RN79,
author = {Kirchmair, J. and Distinto, S. and Markt,
P. and Schuster, D. and Spitzer, G. M. and
Liedl, K. R. and Wolber, G.},
title = {How To Optimize Shape-Based Virtual
Screening: Choosing the Right Query and
Including Chemical Information},
journal = {Journal of Chemical Information and
Modeling},
volume = {49},
number = {3},
pages = {678-692},
ISSN = {1549-9596},
DOI = {Doi 10.1021/Ci8004226},
url = {://WOS:000264533400016
http://pubs.acs.org/doi/pdfplus/10.1021/ci8004226},
year = {2009},
type = {Journal Article}
}
[32]
P. Markt, C. Feldmann, J. M. Rollinger, S. Raduner, D. Schuster, J. Kirchmair, S. Distinto, G. M. Spitzer, G. Wolber, C. Laggner, K. H. Altmann, T. Langer, and J. Gertsch. Discovery of Novel CB2 Receptor Ligands by a Pharmacophore-Based Virtual Screening Workflow, J Med Chem, 52(2):369-378, 2009.
Links:
[doi:10.1021/Jm801044g]
[show BibTeX]
x
@article{RN82,
author = {Markt, P. and Feldmann, C. and Rollinger,
J. M. and Raduner, S. and Schuster, D. and
Kirchmair, J. and Distinto, S. and
Spitzer, G. M. and Wolber, G. and Laggner,
C. and Altmann, K. H. and Langer, T. and
Gertsch, J.},
title = {Discovery of Novel CB2 Receptor Ligands
by a Pharmacophore-Based Virtual Screening
Workflow},
journal = {Journal of Medicinal Chemistry},
volume = {52},
number = {2},
pages = {369-378},
ISSN = {0022-2623},
DOI = {Doi 10.1021/Jm801044g},
url = {://WOS:000262522100016
http://pubs.acs.org/doi/pdfplus/10.1021/jm801044g},
year = {2009},
type = {Journal Article}
}
[31]
A. Perdih, A. Kovac, G. Wolber, D. Blanot, S. Gobec, and T. Solmajer. Discovery of novel benzene 1,3-dicarboxylic acid inhibitors of bacterial MurD and MurE ligases by structure-based virtual screening approach, Bioorg Med Chem Lett, 19(10):2668-2673, 2009.
Links:
[doi:10.1016/J.Bmcl.2009.03.141]
[show BibTeX]
x
@article{RN77,
author = {Perdih, A. and Kovac, A. and Wolber, G.
and Blanot, D. and Gobec, S. and Solmajer,
T.},
title = {Discovery of novel benzene
1,3-dicarboxylic acid inhibitors of
bacterial MurD and MurE ligases by
structure-based virtual screening
approach},
journal = {Bioorganic & Medicinal Chemistry
Letters},
volume = {19},
number = {10},
pages = {2668-2673},
ISSN = {0960-894X},
DOI = {Doi 10.1016/J.Bmcl.2009.03.141},
url = {://WOS:000265627800012
http://ac.els-cdn.com/S0960894X09004636/1-s2.0-S0960894X09004636-main.pdf?_tid= 43459adc-4241-11e4-9734-00000aab0f26&acdnat=1411381059_aed1d3bb32f8155b76efdb290240e17c},
year = {2009},
type = {Journal Article}
}
[30]
J. M. Rollinger, D. Schuster, B. Danzl, S. Schwalger, P. Markt, M. Schmidtke, J. Gertsch, S. Raduner, G. Wolber, T. Langer, and H. Stuppner. In silico Target Fishing for Rationalized Ligand Discovery Exemplified on Constituents of Ruta graveolens, Planta Med, 75(3):195-204, 2009.
Links:
[doi:10.1055/S-0028-1088397]
[show BibTeX]
x
@article{RN81,
author = {Rollinger, J. M. and Schuster, D. and
Danzl, B. and Schwalger, S. and Markt, P.
and Schmidtke, M. and Gertsch, J. and
Raduner, S. and Wolber, G. and Langer, T.
and Stuppner, H.},
title = {In silico Target Fishing for Rationalized
Ligand Discovery Exemplified on
Constituents of Ruta graveolens},
journal = {Planta Medica},
volume = {75},
number = {3},
pages = {195-204},
ISSN = {0032-0943},
DOI = {Doi 10.1055/S-0028-1088397},
url = {://WOS:000264061000001
https://www.thieme-connect.de/products/ejournals/pdf/10.1055/s-0028-1088397.pdf},
year = {2009},
type = {Journal Article}
}
[29]
P. Tiikkainen, P. Markt, G. Wolber, J. Kirchmair, S. Distinto, A. Poso, and O. Kallioniemi. Critical Comparison of Virtual Screening Methods against the MUV Data Set, J Chem Inf Model, 49(10):2168-2178, 2009.
Links:
[doi:10.1021/Ci900249b]
[show BibTeX]
x
@article{RN76,
author = {Tiikkainen, P. and Markt, P. and Wolber,
G. and Kirchmair, J. and Distinto, S. and
Poso, A. and Kallioniemi, O.},
title = {Critical Comparison of Virtual Screening
Methods against the MUV Data Set},
journal = {Journal of Chemical Information and
Modeling},
volume = {49},
number = {10},
pages = {2168-2178},
ISSN = {1549-9596},
DOI = {Doi 10.1021/Ci900249b},
url = {://WOS:000271011500003
http://pubs.acs.org/doi/pdfplus/10.1021/ci900249b},
year = {2009},
type = {Journal Article}
}
[28]
J. Kirchmair, S. Distinto, D. Schuster, G. Spitzer, T. Langer, and G. Wolber. Enhancing drug discovery through in silico screening: Strategies to increase true positives retrieval rates, Curr Med Chem, 15(20):2040-2053, 2008.
Links:
[doi:10.2174/092986708785132843]
[show BibTeX]
x
@article{RN90,
author = {Kirchmair, J. and Distinto, S. and
Schuster, D. and Spitzer, G. and Langer,
T. and Wolber, G.},
title = {Enhancing drug discovery through in
silico screening: Strategies to increase
true positives retrieval rates},
journal = {Current Medicinal Chemistry},
volume = {15},
number = {20},
pages = {2040-2053},
ISSN = {0929-8673},
DOI = {Doi 10.2174/092986708785132843},
url = {://WOS:000258754800004},
year = {2008},
type = {Journal Article}
}
[27]
J. Kirchmair, P. Markt, S. Distinto, D. Schuster, G. M. Spitzer, K. R. Liedl, T. Langer, and G. Wolber. The Protein Data Bank (PDB), Its Related Services and Software Tools as Key Components for In Silico Guided Drug Discovery, J Med Chem, 51(22):7021-7040, 2008.
Links:
[doi:10.1021/Jm8005977]
[show BibTeX]
x
@article{RN83,
author = {Kirchmair, J. and Markt, P. and Distinto,
S. and Schuster, D. and Spitzer, G. M. and
Liedl, K. R. and Langer, T. and Wolber,
G.},
title = {The Protein Data Bank (PDB), Its Related
Services and Software Tools as Key
Components for In Silico Guided Drug
Discovery},
journal = {Journal of Medicinal Chemistry},
volume = {51},
number = {22},
pages = {7021-7040},
ISSN = {0022-2623},
DOI = {Doi 10.1021/Jm8005977},
url = {://WOS:000261056600001
http://pubs.acs.org/doi/pdfplus/10.1021/jm8005977},
year = {2008},
type = {Journal Article}
}
[26]
J. Kirchmair, P. Markt, S. Distinto, G. Wolber, and T. Langer. Evaluation of the performance of 3D virtual screening protocols: RMSD comparisons, enrichment assessments, and decoy selection - What can we learn from earlier mistakes?, J Comput Aided Mol Des, 22(3-4):213-228, 2008.
Links:
[doi:10.1007/S10822-007-9163-6]
[show BibTeX]
x
@article{RN96,
author = {Kirchmair, J. and Markt, P. and Distinto,
S. and Wolber, G. and Langer, T.},
title = {Evaluation of the performance of 3D
virtual screening protocols: RMSD
comparisons, enrichment assessments, and
decoy selection - What can we learn from
earlier mistakes?},
journal = {Journal of Computer-Aided Molecular
Design},
volume = {22},
number = {3-4},
pages = {213-228},
ISSN = {0920-654X},
DOI = {Doi 10.1007/S10822-007-9163-6},
url = {://WOS:000254249000011
http://download.springer.com/static/pdf/2/art%253A10.1007%252Fs10822-007-9163-6.pdf?auth66= 1411553689_abca80d2ea67a9f6fee936fbdcf3f65a&ext=.pdf},
year = {2008},
type = {Journal Article}
}
[25]
P. Markt, C. McGoohan, B. Walker, J. Kirchmair, C. L. Feldmann, G. De Martino, G. Spitzer, S. Distinto, D. Schuster, G. Wolber, C. Laggner, and T. Langer. Discovery of novel cathepsin S inhibitors by pharmacophore-based virtual high-throughput screening, J Chem Inf Model, 48(8):1693-1705, 2008.
Links:
[doi:10.1021/Ci800101j]
[show BibTeX]
x
@article{RN91,
author = {Markt, P. and McGoohan, C. and Walker, B.
and Kirchmair, J. and Feldmann, C. L. and
De Martino, G. and Spitzer, G. and
Distinto, S. and Schuster, D. and Wolber,
G. and Laggner, C. and Langer, T.},
title = {Discovery of novel cathepsin S inhibitors
by pharmacophore-based virtual
high-throughput screening},
journal = {Journal of Chemical Information and
Modeling},
volume = {48},
number = {8},
pages = {1693-1705},
ISSN = {1549-9596},
DOI = {Doi 10.1021/Ci800101j},
url = {://WOS:000258697400015
http://pubs.acs.org/doi/pdfplus/10.1021/ci800101j},
year = {2008},
type = {Journal Article}
}
[24]
P. Markt, R. K. Petersen, E. N. Flindt, K. Krjstiansen, J. Kirchmair, G. Spitzer, S. Distinto, D. Schuster, G. Wolber, C. Laggner, and T. Langer. Discovery of novel PPAR ligands by a virtual screening approach based on pharmacophore modeling, 3D shape, and electrostatic similarity screening, J Med Chem, 51(20):6303-6317, 2008.
Links:
[doi:10.1021/Jm800128k]
[show BibTeX]
x
@article{RN85,
author = {Markt, P. and Petersen, R. K. and Flindt,
E. N. and Krjstiansen, K. and Kirchmair,
J. and Spitzer, G. and Distinto, S. and
Schuster, D. and Wolber, G. and Laggner,
C. and Langer, T.},
title = {Discovery of novel PPAR ligands by a
virtual screening approach based on
pharmacophore modeling, 3D shape, and
electrostatic similarity screening},
journal = {Journal of Medicinal Chemistry},
volume = {51},
number = {20},
pages = {6303-6317},
ISSN = {0022-2623},
DOI = {Doi 10.1021/Jm800128k},
url = {://WOS:000260102700008
http://pubs.acs.org/doi/pdfplus/10.1021/jm800128k},
year = {2008},
type = {Journal Article}
}
[23]
D. Schuster, L. G. Nashev, J. Kirchmair, C. Laggner, G. Wolber, T. Langer, and A. Odermatt. Discovery of nonsteroidal 17 beta-hydroxysteroid dehydrogenase 1 inhibitors by pharmacophore-based screening of virtual compound libraries, J Med Chem, 51(14):4188-4199, 2008.
Links:
[doi:10.1021/Jm800054h]
[show BibTeX]
x
@article{RN92,
author = {Schuster, D. and Nashev, L. G. and
Kirchmair, J. and Laggner, C. and Wolber,
G. and Langer, T. and Odermatt, A.},
title = {Discovery of nonsteroidal 17
beta-hydroxysteroid dehydrogenase 1
inhibitors by pharmacophore-based
screening of virtual compound libraries},
journal = {Journal of Medicinal Chemistry},
volume = {51},
number = {14},
pages = {4188-4199},
ISSN = {0022-2623},
DOI = {Doi 10.1021/Jm800054h},
url = {://WOS:000257721600013
http://pubs.acs.org/doi/pdfplus/10.1021/jm800054h},
year = {2008},
type = {Journal Article}
}
[22]
G. Wolber, T. Seidel, F. Bendix, and T. Langer. Molecule-pharmacophore superpositioning and pattern matching in computational drug design, Drug Discov Today, 13(1–2):23-29, 2008.
Links:
[doi:10.1016/j.drudis.2007.09.007]
[show BibTeX]
x
@article{RN190,
author = {Wolber, Gerhard and Seidel, Thomas and
Bendix, Fabian and Langer, Thierry},
title = {Molecule-pharmacophore superpositioning
and pattern matching in computational drug
design},
journal = {Drug Discovery Today},
volume = {13},
number = {1–2},
pages = {23-29},
ISSN = {1359-6446},
DOI = {10.1016/j.drudis.2007.09.007},
url = {http://www.sciencedirect.com/science/article/pii/S1359644607003996},
year = {2008},
type = {Journal Article}
}
[21]
J. Kirchmair, S. Ristic, K. Eder, P. Markt, G. Wolber, C. Laggner, and T. Langer. Fast and efficient in silico 3D screening: Toward maximum computational efficiency of pharmacophore-based and shape-based approaches, J Chem Inf Model, 47(6):2182-2196, 2007.
Links:
[doi:10.1021/Ci700024q]
[show BibTeX]
x
@article{RN100,
author = {Kirchmair, J. and Ristic, S. and Eder, K.
and Markt, P. and Wolber, G. and Laggner,
C. and Langer, T.},
title = {Fast and efficient in silico 3D
screening: Toward maximum computational
efficiency of pharmacophore-based and
shape-based approaches},
journal = {Journal of Chemical Information and
Modeling},
volume = {47},
number = {6},
pages = {2182-2196},
ISSN = {1549-9596},
DOI = {Doi 10.1021/Ci700024q},
url = {://WOS:000251216500016
http://pubs.acs.org/doi/pdfplus/10.1021/ci700024q},
year = {2007},
type = {Journal Article}
}
[20]
J. Kirchmair, G. Wolber, C. Laggner, and T. Langer. Comparative performance assessment of the conformational model generators omega and catalyst: A large-scale survey on the retrieval of protein-bound ligand conformations, J Chem Inf Model, 46(4):1848-1861, 2006.
Links:
[doi:10.1021/Ci060084g]
[show BibTeX]
x
@article{RN111,
author = {Kirchmair, J. and Wolber, G. and Laggner,
C. and Langer, T.},
title = {Comparative performance assessment of the
conformational model generators omega and
catalyst: A large-scale survey on the
retrieval of protein-bound ligand
conformations},
journal = {Journal of Chemical Information and
Modeling},
volume = {46},
number = {4},
pages = {1848-1861},
ISSN = {1549-9596},
DOI = {Doi 10.1021/Ci060084g},
url = {://WOS:000239204400032
http://pubs.acs.org/doi/pdfplus/10.1021/ci060084g},
year = {2006},
type = {Journal Article}
}
[19]
T. M. Steindl, D. Schuster, G. Wolber, C. Laggner, and T. Langer. High-throughput structure-based pharmacophore modelling as a basis for successful parallel virtual screening, J Comput Aided Mol Des, 20(12):703-715, 2006.
Links:
[doi:10.1007/S10822-006-9066-Y]
[show BibTeX]
x
@article{RN107,
author = {Steindl, T. M. and Schuster, D. and
Wolber, G. and Laggner, C. and Langer,
T.},
title = {High-throughput structure-based
pharmacophore modelling as a basis for
successful parallel virtual screening},
journal = {Journal of Computer-Aided Molecular
Design},
volume = {20},
number = {12},
pages = {703-715},
ISSN = {0920-654X},
DOI = {Doi 10.1007/S10822-006-9066-Y},
url = {://WOS:000244093900001
http://download.springer.com/static/pdf/684/art%253A10.1007%252Fs10822-006-9066-y.pdf?auth66= 1411553713_72bc8c2cb9696a511117bc424b9e7d17&ext=.pdf},
year = {2006},
type = {Journal Article}
}
[18]
G. Wolber, A. A. Dornhofer, and T. Langer. Efficient overlay of small organic molecules using 3D pharmacophores, J Comput Aided Mol Des, 20(12):773-788, 2006.
Links:
[doi:10.1007/S10822-006-9078-7]
[show BibTeX]
x
@article{RN108,
author = {Wolber, G. and Dornhofer, A. A. and
Langer, T.},
title = {Efficient overlay of small organic
molecules using 3D pharmacophores},
journal = {Journal of Computer-Aided Molecular
Design},
volume = {20},
number = {12},
pages = {773-788},
ISSN = {0920-654X},
DOI = {Doi 10.1007/S10822-006-9078-7},
url = {://WOS:000244093900006
http://download.springer.com/static/pdf/37/art%253A10.1007%252Fs10822-006-9078-7.pdf?auth66= 1411553718_b433790d8568698a69115ed9e9065dde&ext=.pdf},
year = {2006},
type = {Journal Article}
}
[17]
J. Kirchmair, C. Laggner, G. Wolber, and T. Langer. Comparative analysis of protein-bound ligand conformations with respect to catalyst's conformational space subsampling algorithms, J Chem Inf Model, 45(2):422-430, 2005.
Links:
[doi:10.1021/Ci0497531]
[show BibTeX]
x
@article{RN116,
author = {Kirchmair, J. and Laggner, C. and Wolber,
G. and Langer, T.},
title = {Comparative analysis of protein-bound
ligand conformations with respect to
catalyst's conformational space
subsampling algorithms},
journal = {Journal of Chemical Information and
Modeling},
volume = {45},
number = {2},
pages = {422-430},
ISSN = {1549-9596},
DOI = {Doi 10.1021/Ci0497531},
url = {://WOS:000228018000028
http://pubs.acs.org/doi/pdfplus/10.1021/ci049753l},
year = {2005},
type = {Journal Article}
}
[16]
G. Wolber, and T. Langer. LigandScout: 3-d pharmacophores derived from protein-bound Ligands and their use as virtual screening filters, J Chem Inf Model, 45(1):160-169, 2005.
Links:
[doi:10.1021/Ci049885e]
[show BibTeX]
x
@article{RN117,
author = {Wolber, G. and Langer, T.},
title = {LigandScout: 3-d pharmacophores derived
from protein-bound Ligands and their use
as virtual screening filters},
journal = {Journal of Chemical Information and
Modeling},
volume = {45},
number = {1},
pages = {160-169},
ISSN = {1549-9596},
DOI = {Doi 10.1021/Ci049885e},
url = {://WOS:000227982800019
http://pubs.acs.org/doi/pdfplus/10.1021/ci049885e},
year = {2005},
type = {Journal Article}
}
[15]
T. Langer, and G. Wolber. Pharmacophore definition and 3D searches, Drug Discovery Today: Technologies, 1(3):203-207, 2004.
Links:
[doi:10.1016/j.ddtec.2004.11.015]
[show BibTeX]
x
@article{RN150,
author = {Langer, T. and Wolber, G.},
title = {Pharmacophore definition and 3D
searches},
journal = {Drug Discovery Today: Technologies},
volume = {1},
number = {3},
pages = {203-207},
ISSN = {1740-6749},
DOI = {10.1016/j.ddtec.2004.11.015},
url = {http://www.sciencedirect.com/science/article/pii/S1740674904000630
http://ac.els-cdn.com/S1740674904000630/1-s2.0-S1740674904000630-main.pdf?_tid= a8039fb2-4338-11e4-978e-00000aab0f02&acdnat=1411487314_713ac491b1ee97828269b62f0b50e6b6},
year = {2004},
type = {Journal Article}
}
[14]
T. Langer, and G. Wolber. Virtual combinatorial chemistry and in silico screening: Efficient tools for lead structure discovery?, Pure Appl Chem, 76(5):991-996, 2004.
Links:
[doi:10.1351/Pac200476050991]
[show BibTeX]
x
@article{RN118,
author = {Langer, T. and Wolber, G.},
title = {Virtual combinatorial chemistry and in
silico screening: Efficient tools for lead
structure discovery?},
journal = {Pure and Applied Chemistry},
volume = {76},
number = {5},
pages = {991-996},
ISSN = {0033-4545},
DOI = {Doi 10.1351/Pac200476050991},
url = {://WOS:000222693700012
http://www.degruyter.com/view/j/pac.2004.76.issue-5/pac200476050991/pac200476050991.xml
http://www.degruyter.com/dg/viewarticle.fullcontentlink:pdfeventlink/$002fj$002fpac.2004.76.issue-5$002fpac200476050991$002fpac200476050991.pdf?t:ac= j$002fpac.2004.76.issue-5$002fpac200476050991$002fpac200476050991.xml},
year = {2004},
type = {Journal Article}
}
Book chapters
[13]
D. Schuster and G. Wolber. Addressing drug safety by bioactivity profiling: panels of 3D pharmacophore models, In: Adverse side effect prediction in preclinical drug discovery, J. Scheiber and J. Jenkins, editors, Wiley VCH, Weinheim, Germany, in print, 2018.
[show BibTeX]
x
@inbook{RN143,
author = {Schuster, D. and Wolber, G.},
title = {Addressing drug safety by bioactivity
profiling: panels of 3D pharmacophore
models},
booktitle = {Adverse side effect prediction in
preclinical drug discovery},
editor = {Scheiber, J. and Jenkins, J.},
publisher = {Wiley VCH},
address = {Weinheim, Germany},
pages = {in print},
year = {2018},
type = {Book Section}
}
[12]
T. Seidel, G. Wolber and M. S. Murgueitio. Pharmacophore Perception and Applications, In: Applied Chemoinformatics: Achievements and Future Opportunities, J. Gasteiger and T. Engel, editors, , pp. 259-282, 2018.
[show BibTeX]
x
@inbook{RN195,
author = {Seidel, Thomas and Wolber, Gerhard and
Murgueitio, Manuela S.},
title = {Pharmacophore Perception and
Applications},
booktitle = {Applied Chemoinformatics: Achievements
and Future Opportunities},
editor = {Gasteiger, Johann and Engel, Thomas},
pages = {259-282},
year = {2018},
type = {Book Section}
}
[11]
D. Schuster, J. Kirchmair, S. Distinto, P. Markt, C. Laggner, G. Wolber and T. Langer. Why drugs and advanced drug development projects fail, In: Why Drugs Fail, T. Langer and S. D. Bryant, editors, Wiley VCH, Weinheim, Germany, in print, 2017.
[show BibTeX]
x
@inbook{RN142,
author = {Schuster, D. and Kirchmair, J. and
Distinto, S. and Markt, P. and Laggner, C.
and Wolber, G. and Langer, T.},
title = {Why drugs and advanced drug development
projects fail},
booktitle = {Why Drugs Fail},
editor = {Langer, T. and Bryant, S. D.},
publisher = {Wiley VCH},
address = {Weinheim, Germany},
pages = {in print},
year = {2017},
type = {Book Section}
}
[10]
G. Wolber and W. Sippl. Pharmacophore Identification and Pseudo-Receptor Modelling, In: The Practice of Medicinal Chemistry (4th edition), C. G. Wermuth and D. Rognan, editors, Elsevier Ltd, Philadelphia, PA, USA, pp. 489-507, 2015.
Links: [Publisher]
[show BibTeX]
x
@inbook{RN144,
author = {Wolber, G. and Sippl, W.},
title = {Pharmacophore Identification and
Pseudo-Receptor Modelling},
booktitle = {The Practice of Medicinal Chemistry (4th
edition)},
editor = {Wermuth, C. G. and Rognan, D.},
publisher = {Elsevier Ltd},
address = {Philadelphia, PA, USA},
pages = {489-507},
url = {https://www.elsevier.com/books/the-practice-of-medicinal-chemistry/wermuth/978-0-12-417205-0},
year = {2015},
type = {Book Section}
}
[9]
G. Wolber and J. Rollinger. Virtual screening and target fishing for natural products using 3D pharmacophores, In: Computational Chemogenomics, E. Jacoby, editor, Pan Stanford Publishing Pte Ltd, Singapore, Malaysia, ISBN: 978-981-4411-39-4, pp. 117-139, 2013.
Links: [Publisher]
[show BibTeX]
x
@inbook{RN141,
author = {Wolber, G. and Rollinger, J.M.},
title = {Virtual screening and target fishing for
natural products using 3D pharmacophores},
booktitle = {Computational Chemogenomics},
editor = {Jacoby, E.},
publisher = {Pan Stanford Publishing Pte Ltd},
address = {Singapore, Malaysia},
pages = {117-139},
ISBN = {978-981-4411-39-4},
DOI = {10.1201/b15631},
url = {http://www.crcnetbase.com/doi/book/10.1201/b15631},
year = {2013},
type = {Book Section}
}
[8]
J. M. Rollinger and G. Wolber. Computational approaches for the discovery of natural lead structures, In: Bioactive Compounds from Natural Sources, 2nd edition, C. Tringali, editor, CRC Press, London, United Kingdom, ISBN: 1439822298, pp. 97-132, 2011.
Links: [Publisher]
[show BibTeX]
x
@inbook{RN140,
author = {Rollinger, J. M. and Wolber, G.},
title = {Computational approaches for the
discovery of natural lead structures},
booktitle = {Bioactive Compounds from Natural Sources,
2nd edition},
editor = {Tringali, C. },
publisher = {CRC Press},
address = {London, United Kingdom},
pages = {97-132},
ISBN = {1439822298},
DOI = {10.1201/b11196},
url = {http://www.crcnetbase.com/doi/book/10.1201/b11196},
year = {2011},
type = {Book Section}
}
[7]
C. Laggner, G. Wolber, J. Kirchmair, S. D. and L. T.. Pharmacophore-based virtual screening in drug discovery, In: Chemoinformatics: An approach to virtual screening, A. Varnek and A. Tropsha, editors, Royal Society of Chemistry, Cambridge, United Kingdom, ISBN: 978-0-85404-144-2, pp. 76-119, 2008.
Links: [Publisher]
[show BibTeX]
x
@inbook{RN139,
author = {Laggner, C. and Wolber, G. and Kirchmair,
J. and Schuster D. and T., Langer},
title = {Pharmacophore-based virtual screening in
drug discovery},
booktitle = {Chemoinformatics: An approach to virtual
screening},
editor = {Varnek, A. and Tropsha, A.},
publisher = {Royal Society of Chemistry},
address = {Cambridge, United Kingdom},
pages = {76-119},
ISBN = {978-0-85404-144-2},
DOI = {10.1039/9781847558879},
url = {http://pubs.rsc.org/en/Content/eBook/978-0-85404-144-2#!divbookcontent},
year = {2008},
type = {Book Section}
}
[6]
A. A. Dornhofer, M. Biely, G. Wolber and T. Langer. A novel 2D depiction method using breadth-first ordering and an adapted 2D force field, In: QSAR and Molecular Modelling in Rational Design of Bioactive Molecules, E. Aki Sener and I. Yalcin, editors, Computer Aided Drug Design & Development Society, Ankara, Turkey, ISBN: 975-00782-0-9, pp. 421ff., 2006.
[show BibTeX]
x
@inbook{RN135,
author = {Dornhofer, A. A. and Biely, M. and
Wolber, G. and Langer, T.},
title = {A novel 2D depiction method using
breadth-first ordering and an adapted 2D
force field},
booktitle = {QSAR and Molecular Modelling in Rational
Design of Bioactive Molecules},
editor = {Aki Sener, E. and Yalcin, I.},
publisher = {Computer Aided Drug Design & Development
Society},
address = {Ankara, Turkey},
pages = {421ff.},
ISBN = {975-00782-0-9},
year = {2006},
type = {Book Section}
}
[5]
T. Langer and G. Wolber. Extracting pharmacophores from bio-active molecules, In: Virtual ADMET assessment in target Selection and maturation, B. Testa and L. Turski, editors, IOS Press, Amsterdam, Netherlands, ISBN: 978-1-58603-703-1, pp. 133-150, 2006.
[]
[4]
G. Wolber, M. Biely and T. Langer. De novo drug design using randomized virtual chemistry and property filtering: a heuristic approach, In: QSAR and Molecular Modelling in Rational Design of Bioactive Molecules, E. Aki Sener and I. Yalcin, editors, Computer Aided Drug Design & Development Society, Ankara, Turkey, ISBN: 975-00782-0-9, pp. , 2006.
[show BibTeX]
x
@inbook{RN136,
author = {Wolber, Gerhard and Biely, Martin and
Langer, Thierry},
title = {De novo drug design using randomized
virtual chemistry and property filtering:
a heuristic approach},
booktitle = {QSAR and Molecular Modelling in Rational
Design of Bioactive Molecules},
editor = {Aki Sener, E. and Yalcin, I.},
publisher = {Computer Aided Drug Design & Development
Society},
address = {Ankara, Turkey},
ISBN = {975-00782-0-9},
year = {2006},
type = {Book Section}
}
[3]
G. Wolber and R. Kosara. Pharmacophores from macromolecular complexes with LigandScout, In: Pharmacophores and pharmacophore searches, T. Langer and R. Hofmann, editors, Wiley-VCH, Weinheim, Germany, ISBN: 3-527-31250-1, pp. 131-148, 2006.
Links: [Publisher]
[show BibTeX]
x
@inbook{RN138,
author = {Wolber, G. and Kosara, R.},
title = {Pharmacophores from macromolecular
complexes with LigandScout},
booktitle = {Pharmacophores and pharmacophore
searches},
editor = {Langer, T. and Hofmann, R.},
publisher = {Wiley-VCH},
address = {Weinheim, Germany},
volume = {32},
pages = {131-148},
ISBN = {3-527-31250-1},
url = {http://eu.wiley.com/WileyCDA/WileyTitle/productCd-3527608729.html},
year = {2006},
type = {Book Section}
}
[2]
G. Wolber. Structure-based Pharmacophores From Protein-Bound Ligands (German: Strukturbasierte Pharmacophore aus proteingebundenen Liganden), In: Lecture notes in informatics (LNI) D-5, D. Wagner, editor, Bonner Koellen Verlag, Bonn-Buschdorf, Germany, ISBN: 3-88579-409-8, pp. 209-218, 2004.
[show BibTeX]
x
@inbook{RN134,
author = {Wolber, G.},
title = {Structure-based Pharmacophores From
Protein-Bound Ligands (German:
Strukturbasierte Pharmacophore aus
proteingebundenen Liganden)},
booktitle = {Lecture notes in informatics (LNI) D-5},
editor = {Wagner, D. },
publisher = {Bonner Koellen Verlag},
address = {Bonn-Buschdorf, Germany},
pages = {209-218},
ISBN = {3-88579-409-8},
year = {2004},
type = {Book Section}
}
[1]
T. Langer and G. Wolber. CombiGen: A Novel Software Package for the Rapid Generation of Virtual Combinatorial Libraries, In: Rational Approaches to Drug Design, W. Höltje, editor, Prous Science, Barcelona, Spain, ISBN: 84-8124-176-8, pp. 390-399, 2001.
[show BibTeX]
x
@inbook{RN133,
author = {Langer, Thierry and Wolber, Gerhard},
title = {CombiGen: A Novel Software Package for
the Rapid Generation of Virtual
Combinatorial Libraries},
booktitle = {Rational Approaches to Drug Design},
editor = {Höltje, H.-D; Sippl, W.},
publisher = {Prous Science},
address = {Barcelona, Spain},
pages = {390-399},
ISBN = { 84-8124-176-8},
year = {2001},
type = {Book Section}
}
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