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Methods, systems and computer program products for identifying pharmacophores in molecules using inferred conformations and inferred feature importance
Methods, systems and computer program products for identifying pharmacophores in molecules using inferred conformations and inferred feature importance
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机译：用于使用推断的构象和推断的特征重要性识别分子中药效基团的方法，系统和计算机程序产品
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摘要
Pharmacophores in molecules may be identified by generating a set of conformations for a respective molecule. A respective conformation includes a series of features that are present or absent in the conformation, wherein a respective feature includes at least two molecular elements and at least one distance between the molecular elements. The features for a set of conformations for a given molecule are repeatedly compared to a model of feature importance of remaining molecules, to identify an inferred conformation of a given molecule, until the model of feature importance for the molecules converges.
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