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TARGET MOLECULE-LIGAND BINDING MODE PREDICTION COMBINING DEEP LEARNING-BASED INFORMATICS WITH MOLECULAR DOCKING
TARGET MOLECULE-LIGAND BINDING MODE PREDICTION COMBINING DEEP LEARNING-BASED INFORMATICS WITH MOLECULAR DOCKING
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机译:基于深度学习的信息与分子对接相结合的目标分子配体结合模式预测
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摘要
A computer-implemented method is described. The method includes generating, by a ligand bond graph generator, a first graph based on bond connectivity within a ligand molecule that is specified as input. The method further includes generating, by a ligand-protein graph generator, a second graph based on a contact map of the ligand molecule and a target molecule that is specified as another input. The method further includes receiving docking prediction metrics for the ligand molecule and the target molecule. The method further includes inputting, to a deep neural network, as input features, the first graph, the second graph, and the docking prediction metrics. The method further includes determining, using the deep neural network, a binding mode prediction that characterizes a set of potential interactions between the ligand molecule and the target molecule.
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