4 results found Sort:

rdk
p2rank rdk
34
250
mit
9
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.
pdb java mmcif pymol groovy ligand p2rank proteins binding-sites random-forest bioinformatics drug-discovery protein-surface machine-learning protein-structure virtual-screening molecular-structures protein-ligand-docking structural-bioinformatics protein-ligand-interactions
Created 2016-09-25
1,664 commits to develop branch, last one 24 hours ago
Thinklab-SJTU
awesome-molecular-docking Thinklab-SJTU
6
91
mit
3
We would like to maintain a list of resources which aim to solve molecular docking and other closely related tasks.
drugai awesome binding paper-list drug-design awesome-list deep-learning bioinformatics drug-discovery generative-model machine-learning molecular-docking optimal-transport molecular-dynamics protein-ligand-docking ai-aided-drug-discovery geometric-deep-learning drug-protein-interactions equivariant-representations protein-protein-interaction
Created 2022-12-10
34 commits to main branch, last one about a year ago
rxdock
rxdock rxdock
19
68
other
2
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...
cxx cxx11 python docking python3 drug-discovery ligand-screening molecular-docking virtual-screening protein-ligand-docking protein-drug-interactions protein-ligand-interfaces protein-ligand-interactions protein-ligand-binding-conformation
Created 2019-06-26
151 commits to master branch, last one 2 years ago
LDeng0205
confidence-bootstrapping LDeng0205
3
25
mit
2
Implementation of the Confidence Bootstrapping procedure for protein-ligand docking.
iclr2024 diffusion-models machine-learning protein-ligand-docking equivariant-graph-neural-network
Created 2024-02-22
30 commits to main branch, last one 8 months ago