A collections of scripts for working molecular dynamics simulations

Interfacing RDKit and AutoDock

a pipeline for running MD simulations in the presence of probe molecules for druggability assessment

Ligand Binding Site detection using Deep Learning

A Machine Learned Molecular Mechanics Force Field with integration into GROMACS and OpenMM

Evaluation of physicochemical and ADMET properties as an important stage of the drug design process – prediction, interpretation, and optimization