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skywalkRcode for Gogleva et al manuscript
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CANDOComputational Analysis of Novel Drug Opportunities
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py4chemoinformaticsPython for chemoinformatics
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DeepchemDemocratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
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protwisProtwis is the backbone of the GPCRdb. The GPCRdb contains reference data, interactive visualisation and experiment design tools for G protein-coupled receptors (GPCRs).
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RcpiMolecular informatics toolkit with a comprehensive integration of bioinformatics and cheminformatics tools for drug discovery.
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paccmann rlCode pipeline for the PaccMann^RL in iScience: https://www.cell.com/iscience/fulltext/S2589-0042(21)00237-6
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Deep-Drug-CoderA tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at AstraZeneca.
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FMolA simplified drug discovery pipeline -- generating SMILE molecular with AlphaSMILES, predicting protein structure with AlphaFold, and checking the druggability with fpocket/Amber.
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rxdockRxDock 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]
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