/tools/awesome-molecular-docking
awesome-molecular-docking
Thinklab-SJTU/awesome-molecular-docking
105 stars7 forksAdded February 5, 2026
summary
Awesome-Molecular-Docking is a curated list of resources aimed at solving molecular docking and related tasks. It includes software for docking, datasets, and references to molecular dynamics simulations, making it a valuable tool for researchers in drug discovery and molecular biology.
description
We would like to maintain a list of resources which aim to solve molecular docking and other closely related tasks.
topics
ai-aided-drug-discoveryawesomedrug-discoverymolecular-dockingpaper-listbioinformaticsmachine-learningprotein-protein-interactionmolecular-dynamicsbindinggenerative-modeldrug-designequivariant-representationsdrug-protein-interactionsgeometric-deep-learningawesome-listdeep-learningoptimal-transportprotein-ligand-dockingdrugai
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