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  1. Discovery_of_CDK9_Inhibitors Discovery_of_CDK9_Inhibitors Public

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  2. Discovery_of_LCK_Inhibitors Discovery_of_LCK_Inhibitors Public

    This repository contains key files and data for the article "Discovery of A Novel and Potent LCK Inhibitor for Leukemia Treatment via Deep Learning and Molecular Docking". Our work focused on find…

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  3. GLINT GLINT Public

    GLINT is a comprehensive PyMOL plugin designed for molecular glue discovery and protein-ligand interaction analysis. It provides specialized tools for analyzing ternary complexes, detecting G-motif…

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  4. Discovery_of_IRAK4_Inhibitors Discovery_of_IRAK4_Inhibitors Public

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  5. Cartesian-ddG Cartesian-ddG Public

    This repository provides a fully automated pipeline for evaluating the effects of point mutations on protein stability using Rosetta's ddG protocol. It is particularly useful in protein engineering…

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  6. schrodinger_utils schrodinger_utils Public

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    Various integrations to the Schrodinger ecosystem. With major interest on analysis tools for Molecular Dynamics simulations run with Desmond.

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