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COMPUTATIONAL METHOD FOR CLASSIFYING AND PREDICTING LIGAND DOCKING CONFORMATIONS
COMPUTATIONAL METHOD FOR CLASSIFYING AND PREDICTING LIGAND DOCKING CONFORMATIONS
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机译:分类和预测配体对接构象的计算方法
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摘要
A computer-implemented method for predicting a conformation of a ligand docked into a protein is disclosed. According to some embodiments, the method may include determining one or more poses of the ligand in the protein, the poses being representative conformations of the ligand. The method may also include determining, using a neural network, energy scores of the poses. The method may further include determining a proper conformation for the docked ligand based on the energy scores.
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