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molecular-docking

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awesome-molecular-docking

Thinklab-SJTU / awesome-molecular-docking

Star 85

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 67

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
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