protein-ligand-docking topic

P2Rank: Protein-ligand binding site prediction tool based on machine learning. Stand-alone command line program / Java library for predicting ligand binding pockets from protein structure.

rdk

A novel approach to pose selection in protein-ligand docking based on graph theory.

rasbt

We would like to maintain a list of resources which aim to solve molecular docking and other closely related tasks.

Thinklab-SJTU

GaudiMM: A modular optimization platform for molecular design

insilichem

RxDock is a fork of rDock. Note: the latest code is under development. Please do git checkout patched-rdock after clone if you want patched rDock. [IMPORTANT NOTE: pull requests should be posted on Gi...

rxdock

Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"

suneelbvs

Implementation of the Confidence Bootstrapping procedure for protein-ligand docking.

LDeng0205

Flexible Artificial Intelligence Docking

NRGlab