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COMPUTATIONAL METHOD FOR CLASSIFYING AND PREDICTING LIGAND DOCKING CONFORMATIONS

机译:分类和预测配体对接构象的计算方法

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.
机译:公开了一种计算机实现的用于预测对接至蛋白质中的配体构象的方法。根据一些实施方案,该方法可以包括确定蛋白质中配体的一个或多个姿势,该姿势是该配体的代表性构象。该方法还可包括使用神经网络确定姿势的能量得分。该方法可以进一步包括基于能量得分确定对接配体的合适构象。

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