Code – The Forli Lab

Open-Source Tools

One of the fastest and most widely used open-source docking engines.

AutoDock for GPUs and other accelerators.

Interfacing RDKit and AutoDock to prepare small molecules for AutoDock.

Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina.

Process large numbers of small molecules for docking with AutoDock.

Tool to predict water molecules placement and energy in ligand binding sites.

Tool for cosolvent MD preparation and analysis.

Calculate molecular complexity as defined by Thomas Böttcher.