PocketVinaΒΆ

PocketVina docks small molecules into proteins on an NVIDIA GPU. It finds the pockets of each protein with P2Rank and docks every ligand into several pockets. You get the best pose of each protein and ligand, a 3D view of the results and optional PoseBusters checks.

PocketVina: pocket detection with P2Rank, then docking into several pockets on the GPU

To get started, follow the installation and the quick start. Without a local GPU, you can run the quick start in the Colab notebook on a free GPU. To cite PocketVina and the tools it builds on, see Citing and acknowledgements.

User guide

Reference