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    • 15. 发明申请
    • COMPUTATIONAL METHOD FOR CLASSIFYING AND PREDICTING PROTEIN SIDE CHAIN CONFORMATIONS
    • 蛋白质侧链结构分类与预测的计算方法
    • WO2017196963A1
    • 2017-11-16
    • PCT/US2017/031934
    • 2017-05-10
    • ACCUTAR BIOTECHNOLOGY INC.
    • FAN, JieLIU, Ke
    • C07K1/00G06F17/50G06F19/10G06F19/16G06F19/22
    • Computational methods for classifying and predicting protein side chain conformations utilizing a data driven scoring function are disclosed. According to some embodiments, the methods may include obtaining structure data representing a plurality of conformations of a compound. The methods may also include determining structural differences among the conformations. The methods may also include classifying, based on the structural differences, the conformations into one or more clusters. The methods may also include determining representative conformations of the clusters, wherein an average structural difference between a representative conformation of a cluster and conformations in the cluster is below a predetermined threshold. The method may further include determining the representative conformations as poses of the compound.
    • 公开了利用数据驱动评分函数对蛋白质侧链构象进行分类和预测的计算方法。 根据一些实施例,所述方法可以包括获得表示化合物的多个构象的结构数据。 该方法还可以包括确定构象之间的结构差异。 该方法还可以包括基于结构差异将构象分类为一个或多个聚类。 该方法还可以包括确定簇的代表性构象,其中簇的代表性构象与簇中构象之间的平均结构差异低于预定阈值。 该方法可以进一步包括将代表性构象确定为化合物的姿势。