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protein-drug-interactions

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rxdock / rxdock

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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++
sandres

azevedolab / sandres

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SAnDReS (Statistical Analysis of Docking Results and Scoring functions) is a free and open-source computational environment for the development of machine-learning models for the prediction of ligand-binding affinity. We developed SAnDReS using Python programming language, and SciPy, NumPy, scikit-learn, and Matplotlib libraries as a computational

python machine-learning scikit-learn docking i protein-drug-interactions protein-ligand sandres scoring-function-space
  • Updated Nov 10, 2024
  • Python

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