This year, Wolber Lab was excited to participate in the International Conference on Computational Science (ICCS), showcasing our latest research.

Our group contributed with three talks:

• Valerij Talagayev presented "OpenMMDL – Simplifying the Complex: Building, Simulating, and Analyzing Protein–Ligand Systems in OpenMM"

• Sijie Liu shared insights on "Discovery of Novel CYP19A1 Inhibitors Using Machine Learning-Driven Virtual Screening and Structure-Based Approaches"

• Niklas Piet Doering introduced "MDPath: Unraveling Allosteric Communication Pathways through Molecular Dynamics Simulations"

We also featured a poster by Clemens Alexander Wolf titled "Pharmacophore-based Discovery of Novel Cytochrome P450 (CYP) 4A11 Inhibitors to Combat Non-alcoholic Fatty Liver Disease (NAFLD)".

It was a fantastic opportunity to connect with the computational drug design community and share our ongoing work at the intersection of AI, molecular simulation, and drug discovery.