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Peer-reviewed journal articles

2021

[175]

D. Machalz, H. Li, W. Du, S. Sharma, S. Liu, M. Bureik, and G. Wolber. Discovery of a novel potent cytochrome P450 CYP4Z1 inhibitor, Eur J Med Chem, 215:113255, 2021.
Links: [doi:10.1016/j.ejmech.2021.113255] [show BibTeX]

[174]

R. Ottanà, P. Paoli, M. Cappiello, T. N. Nguyen, I. Adornato, A. Del Corso, M. Genovese, I. Nesi, R. Moschini, A. Naß, G. Wolber, and R. Maccari. In Search for Multi-Target Ligands as Potential Agents for Diabetes Mellitus and Its Complications—A Structure-Activity Relationship Study on Inhibitors of Aldose Reductase and Protein Tyrosine Phosphatase 1B, Molecules, 26(2):330, 2021.
Links: [doi:10.3390/molecules26020330] [show BibTeX]

[173]

C. Tauber, R. Wamser, C. Arkona, M. Tügend, U. B. Abdul Aziz, S. Pach, R. Schulz, D. Jochmans, G. Wolber, J. Neyts, and J. Rademann. Chemical evolution of antivirals against enterovirus D68 through protein-templated Knoevenagel reactions, Angewandte Chemie International Edition, :e-pub ahead of print, 2021.
Links: [doi:10.1002/anie.202102074] [show BibTeX]

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2020

[172]

M. Bermudez, M. Grabowski, M. S. Murgueitio, M. Tiemann, P. Varga, T. Rudolf, G. Wolber, G. Weindl, and J. Rademann. Biological Characterization, Mechanistic Investigation and Structure-Activity Relationships of Chemically Stable TLR2 Antagonists, ChemMedChem, 15(14):1364-1371, 2020.
Links: [doi:10.1002/cmdc.202000060] [show BibTeX]

[171]

K. Denzinger, T. N. Nguyen, T. Noonan, G. Wolber, and M. Bermudez. Biased Ligands Differentially Shape the Conformation of the Extracellular Loop Region in 5-HT2B Receptors, Int J Mol Sci, 21(24):9728, 2020.
Links: [doi:10.3390/ijms21249728] [show BibTeX]

[170]

W. Du, D. Machalz, Q. Yan, E. J. Sorensen, G. Wolber, and M. Bureik. Importance of asparagine-381 and arginine-487 for substrate recognition in CYP4Z1, Biochem Pharmacol, 174:113850, 2020.
Links: [doi:10.1016/j.bcp.2020.113850] [show BibTeX]

[169]

M. Dumitrascuta, M. Bermudez, S. Ballet, G. Wolber, and M. Spetea. Mechanistic Understanding of Peptide Analogues, DALDA, [Dmt(1)]DALDA, and KGOP01, Binding to the Mu Opioid Receptor, Molecules, 25(9):2087, 2020.
Links: [doi:10.3390/molecules25092087] [show BibTeX]

[168]

M. Dumitrascuta, M. Bermudez, T. Ben Haddou, E. Guerrieri, L. Schlafer, A. Ritsch, S. Hosztafi, A. Lantero, C. Kreutz, D. Massotte, H. Schmidhammer, G. Wolber, and M. Spetea. N-Phenethyl Substitution in 14-Methoxy-N-methylmorphinan-6-ones Turns Selective mu Opioid Receptor Ligands into Dual mu/delta Opioid Receptor Agonists, Scientific Reports, 10(1):5653, 2020.
Links: [doi:10.1038/s41598-020-62530-w] [show BibTeX]

[167]

M. T. Gabr, D. Machalz, S. Pach, and G. Wolber. A benzoxazole derivative as an inhibitor of anaerobic choline metabolism by human gut microbiota, RSC Medicinal Chemistry, 11(12):1402-1412, 2020.
Links: [doi:10.1039/D0MD00218F] [show BibTeX]

[166]

M. Grabowski, M. Bermudez, T. Rudolf, D. Sribar, P. Varga, M. S. Murgueitio, G. Wolber, J. Rademann, and G. Weindl. Identification and validation of a novel dual small-molecule TLR2/8 antagonist, Biochem Pharmacol, 177:113957, 2020.
Links: [doi:10.1016/j.bcp.2020.113957] [show BibTeX]

[165]

M. Grabowski, M. S. Murgueitio, M. Bermudez, G. Wolber, and G. Weindl. The novel small-molecule antagonist MMG-11 preferentially inhibits TLR2/1 signaling, Biochem Pharmacol, 171:113687, 2020.
Links: [doi:10.1016/j.bcp.2019.113687] [show BibTeX]

[164]

J. Holze, M. Bermudez, E. M. Pfeil, M. Kauk, T. Bödefeld, M. Irmen, C. Matera, C. Dallanoce, M. De Amici, U. Holzgrabe, G. M. König, C. Tränkle, G. Wolber, R. Schrage, K. Mohr, C. Hoffmann, E. Kostenis, and A. Bock. Ligand-Specific Allosteric Coupling Controls G-Protein-Coupled Receptor Signaling, ACS Pharmacology & Translational Science, 3(5):859-867, 2020.
Links: [doi:10.1021/acsptsci.0c00069] [show BibTeX]

[163]

J. Y. Liu, D. Machalz, G. Wolber, E. J. Sorensen, and M. Bureik. New Proluciferin Substrates for Human CYP4 Family Enzymes, Appl Biochem Biotech, 193(1):218-237, 2020.
Links: [doi:10.1007/s12010-020-03388-6] [show BibTeX]

[162]

K. B. Loboda, K. Valjavec, M. Štampar, G. Wolber, B. Žegura, M. Filipič, M. S. Dolenc, and A. Perdih. Design and synthesis of 3,5-substituted 1,2,4-oxadiazoles as catalytic inhibitors of human DNA topoisomerase IIα, Bioorg Chem, 99:103828, 2020.
Links: [doi:10.1016/j.bioorg.2020.103828] [show BibTeX]

[161]

S. Pach, T. M. Sarter, R. Yousef, D. Schaller, S. Bergemann, C. Arkona, J. Rademann, C. Nitsche, and G. Wolber. Catching a Moving Target: Comparative Modeling of Flaviviral NS2B-NS3 Reveals Small Molecule Zika Protease Inhibitors, Acs Medicinal Chemistry Letters, 11(4):514-520, 2020.
Links: [doi:10.1021/acsmedchemlett.9b00629] [show BibTeX]

[160]

D. Schaller, D. Sribar, T. Noonan, L. H. Deng, T. N. Nguyen, S. Pach, D. Machalz, M. Bermudez, and G. Wolber. Next generation 3D pharmacophore modeling, Wiley Interdisciplinary Reviews-Computational Molecular Science, 10(4):e1468, 2020.
Links: [doi:10.1002/wcms.1468] [show BibTeX]

[159]

D. Schaller, and G. Wolber. PyRod Enables Rational Homology Model-Based Virtual Screening Against MCHR1, Mol Inf, 39(6):e2000020, 2020.
Links: [doi:10.1002/minf.202000020] [show BibTeX]

[158]

D. Stepanov, S. Canipa, and G. Wolber. HuskinDB, a database for skin permeation of xenobiotics, Scientific Data, 7(1):426, 2020.
Links: [doi:10.1038/s41597-020-00764-z] [show BibTeX]

[157]

Y. Sun, D. Machalz, G. Wolber, M. K. Parr, and M. Bureik. Functional Expression of All Human Sulfotransferases in Fission Yeast, Assay Development, and Structural Models for Isoforms SULT4A1 and SULT6B1, Biomolecules, 10(11):1517, 2020.
Links: [doi:10.3390/biom10111517] [show BibTeX]

[156]

D. Volpato, M. Kauk, R. Messerer, M. Bermudez, G. Wolber, A. Bock, C. Hoffmann, and U. Holzgrabe. The Role of Orthosteric Building Blocks of Bitopic Ligands for Muscarinic M1 Receptors, ACS Omega, 5(49):31706-31715, 2020.
Links: [doi:10.1021/acsomega.0c04220] [show BibTeX]

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2019

[155]

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, 62(6):3009-3020, 2019.
Links: [doi:10.1021/acs.jmedchem.8b01822] [show BibTeX]

[154]

H. Aygun Cevher, D. Schaller, M. A. Gandini, O. Kaplan, E. Gambeta, F. X. Zhang, M. Celebier, M. N. Tahir, G. W. Zamponi, G. Wolber, and M. G. Gunduz. Discovery of Michael acceptor containing 1,4-dihydropyridines as first covalent inhibitors of L-/T-type calcium channels, Bioorg Chem, 91:103187, 2019.
Links: [doi:10.1016/j.bioorg.2019.103187] [show BibTeX]

[153]

M. Bermudez, T. N. Nguyen, C. Omieczynski, and G. Wolber. Strategies for the discovery of biased GPCR ligands, Drug Discov Today, 24(4):1031-1037, 2019.
Links: [doi:10.1016/j.drudis.2019.02.010] [show BibTeX]

[152]

P. Durairaj, L. Fan, D. Machalz, G. Wolber, and M. Bureik. Functional characterization and mechanistic modeling of the human cytochrome P450 enzyme CYP4A22, Febs Lett, 593(16):2214-2225, 2019.
Links: [doi:10.1002/1873-3468.13489] [show BibTeX]

[151]

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, 38(5):1800141, 2019.
Links: [doi:10.1002/minf.201800141] [show BibTeX]

[150]

M. J. Ojeda-Montes, A. Casanova-Marti, A. Gimeno, S. Tomas-Hernandez, A. Cereto-Massague, G. Wolber, R. Beltran-Debon, C. Valls, M. Mulero, M. Pinent, G. Pujadas, and S. Garcia-Vallve. Mining large databases to find new leads with low similarity to known actives: application to find new DPP-IV inhibitors, Future Med Chem, 11(12):1387-1401, 2019.
Links: [doi:10.4155/fmc-2018-0597] [show BibTeX]

[149]

R. Ottanà, P. Paoli, G. Lori, I. Adornato, S. Previti, A. Naß, G. Wolber, and R. Maccari. Design and evaluation of non-carboxylate 5-arylidene-2-thioxo-4-imidazolidinones as novel non-competitive inhibitors of protein tyrosine phosphatase 1B, Bioorg Chem, 92:103211, 2019.
Links: [doi:10.1016/j.bioorg.2019.103211] [show BibTeX]

[148]

D. Schaller, S. Hagenow, H. Stark, and G. Wolber. Ligand-guided homology modeling drives identification of novel histamine H3 receptor ligands, Plos One, 14(6):e0218820, 2019.
Links: [doi:10.1371/journal.pone.0218820] [show BibTeX]

[147]

D. Schaller, S. Pach, and G. Wolber. PyRod: Tracing Water Molecules in Molecular Dynamics Simulations, J Chem Inf Model, 59(6):2818-2829, 2019.
Links: [doi:10.1021/acs.jcim.9b00281] [show BibTeX]

[146]

S. Schramm, L. Agnetta, M. Bermudez, H. Gerwe, M. Irmen, J. Holze, T. Littmann, G. Wolber, C. Trankle, and M. Decker. Novel BQCA- and TBPB-Derived M1 Receptor Hybrid Ligands: Orthosteric Carbachol Differentially Regulates Partial Agonism, ChemMedChem, 14(14):1349-1358, 2019.
Links: [doi:10.1002/cmdc.201900283] [show BibTeX]

[145]

D. Sribar, M. Grabowski, M. S. Murgueitio, M. Bermudez, G. Weindl, and G. Wolber. Identification and characterization of a novel chemotype for human TLR8 inhibitors, Eur J Med Chem, 179:744-752, 2019.
Links: [doi:10.1016/j.ejmech.2019.06.084] [show BibTeX]

[144]

A. Stoll, S. Loke, J. F. Joseph, D. Machalz, X. de la Torre, F. Botrè, G. Wolber, M. Bureik, and M. K. Parr. Fine-mapping of the substrate specificity of human steroid 21-hydroxylase (CYP21A2), The Journal of Steroid Biochemistry and Molecular Biology, 194:105446, 2019.
Links: [doi:10.1016/j.jsbmb.2019.105446] [show BibTeX]

[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. Pruess. NMDA receptor dysfunction via unmutated human antibodies against the NR1 subunit, Ann Neurol, 85(5):771-776, 2019.
Links: [doi:10.1002/ana.25460] [show BibTeX]

[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]

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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]

[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]

[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]

[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, 28(23-24):3712-3720, 2018.
Links: [doi:10.1016/j.bmcl.2018.10.024] [show BibTeX]

[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]

[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]

[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]

[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]

[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]

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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]

[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]

[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]

[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]

[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]

[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]

[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]

[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]

[124]

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]

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2016 and earlier

[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]

[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]

[121]

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]

[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]

[119]

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] [show BibTeX]

[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]

[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]

[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]

[115]

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]

[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] [show BibTeX]

[113]

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]

[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]

[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]

[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]

[109]

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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.
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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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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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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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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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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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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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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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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.
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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.
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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.
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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.
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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.
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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.
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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.
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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.
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[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]

[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]

[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]

[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]

[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]

[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]

[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]

[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]

[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]

[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]

[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]

[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]

[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]

[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]

[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]

[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]

[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]

[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]

[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]

[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]

[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]

[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]

[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]

[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]

[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]

[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]

[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]

[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]

[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]

[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]

[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]

[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]

[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]

Book chapters

[13]

D. Schaller, S. Pach, M. Bermudez and G. Wolber. Exploiting Water Dynamics for Pharmacophore Screening, In: Protein-Ligand Interactions and Drug Design, F. Ballante, editor, Springer, ISBN: 1064-3745, pp. 227-238, 2021.
Links: [Publisher] [show BibTeX]

[12]

M. Dumitrascuta, M. Bermudez, S. Ballet, G. Wolber and M. Spetea. Mechanistic Understanding of Peptide Analogues, DALDA, [Dmt1]DALDA, and KGOP01, Binding to the µ Opioid Receptor, In: Opioids and their receptors - Present and emerging concepts in opioid drug discovery, M. Spetea and H. Schmidhammer, editors, MDPI, Basel, Switzerland, ISBN: 978-3-03650-046-1, pp. 99-110, 2020.
Links: [Publisher] [show BibTeX]

[11]

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]

[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]

[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]

[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]

[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]

[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]

[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. [show BibTeX]

[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]

[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]

[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]

[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]

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