Molecular Design lab

Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes

PyRod - Tracing water molecules in molecular dynamics simulations

MDPath - A tool for calculating allosteric communication pathways in proteins by analyzing the mutual information of residue dihedral angle movements throughout an MD simulation.

Dynamic pharmacophore modeling of molecular interactions

Teaching material for an 8th-semester pharmacy course at the FU Berlin on ligand based ML in computer aided drug design, with practical examples for preparing molecular data, training simple models, and interpreting their performance.

Data for the Polaris Antiviral Drug Discovery 2025 Challenge