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MACHINE LEARNING AND MOLECULAR SIMULATION BASED METHODS FOR ENHANCING BINDING AND ACTIVITY PREDICTION
MACHINE LEARNING AND MOLECULAR SIMULATION BASED METHODS FOR ENHANCING BINDING AND ACTIVITY PREDICTION
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机译:基于机器学习和分子模拟,用于增强结合和活性预测
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摘要
Systems and methods for molecular simulation in accordance with embodiments of the invention are illustrated. One embodiment includes a method for predicting a relationship between a ligand and a receptor. The method includes steps for identifying a plurality of conformations of a receptor, computing docking scores for each of the plurality of conformations and a set of one or more ligands, and predicting a relationship between the set of one or more ligands and the plurality of conformations of the receptor.
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