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drug-protein-interactions

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awesome-molecular-docking

Thinklab-SJTU / awesome-molecular-docking

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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

kehauser / Predicting-resistance-of-clinical-Abl-mutations-to-targeted-kinase-inhibitors-using-FEP

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Data and analysis scripts used in Predicting resistance of clinical Abl mutations to targeted kinase inhibitors using alchemical free-energy calculations

molecular-dynamics molecular-dynamics-simulation drug-discovery drug-repurposing kinase-activity-predictions biotechnology drug-protein-interactions drug-resistance free-energy-perturbation kinases mmgbsa kinase-inhibitors
  • Updated Apr 25, 2018

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