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protein-ligand-docking

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p2rank

rdk / p2rank

Star 247

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.

java groovy machine-learning bioinformatics random-forest proteins pdb molecular-structures protein-structure protein-ligand-docking pymol drug-discovery mmcif protein-ligand-interactions binding-sites ligand protein-surface virtual-screening structural-bioinformatics p2rank
  • Updated Nov 4, 2024
  • Groovy
awesome-molecular-docking

Thinklab-SJTU / awesome-molecular-docking

Star 91

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

machine-learning awesome bioinformatics deep-learning binding protein-ligand-docking molecular-dynamics generative-model drug-discovery awesome-list drug-design optimal-transport protein-protein-interaction drug-protein-interactions geometric-deep-learning molecular-docking paper-list equivariant-representations ai-aided-drug-discovery drugai
  • Updated Feb 23, 2023

rxdock / rxdock

Star 68

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 GitLab, this is a read-only source code mirror]

python cxx protein-ligand-docking python3 drug-discovery docking ligand-screening protein-ligand-interactions virtual-screening cxx11 protein-ligand-binding-conformation protein-ligand-interfaces molecular-docking protein-drug-interactions
  • Updated Aug 23, 2022
  • C++

psa-lab / siteinterlock

Star 9

A toolkit for predicting the binding mode of small molecules interacting with proteins based on interfacial rigidification, as assessed by graph theoretic constraint counting on the covalent and noncovalent bond network. Raschka et al. (2016) Proteins: Structure, Function, and Bioinformatics

python bioinformatics protein-structure protein-ligand-docking computational-biology biological-data-analysis virtual-screening
  • Updated Nov 22, 2016
  • Python

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