IDENTIFYING DRIVERS OF MOLECULE TOXICITY USING TOXICITY ANALYSIS TREES
卷宗概要
发明人
Brandon White; Alexander Bremner Upjohn Beatson; Katherine Lynn Titterton; Daniil Boiko; Ángel Alexander Cabrera; Alex Tim Bäuerle
IPC 分类
CPC 分类
Methods, systems, and apparatus, including computer programs encoded on a computer storage medium, for predicting toxicity of a molecule. In one aspect, a method comprises: obtaining data identifying an input molecule; generating data defining a toxicity analysis tree for the input molecule; and processing the toxicity analysis tree to generate a respective toxicity score for each of a plurality of molecule fragments in the input molecule that characterizes an impact of the molecule fragment on a toxicity of the input molecule.
原文（中文）
Methods, systems, and apparatus, including computer programs encoded on a computer storage medium, for predicting toxicity of a molecule. In one aspect, a method comprises: obtaining data identifying an input molecule; generating data defining a toxicity analysis tree for the input molecule; and processing the toxicity analysis tree to generate a respective toxicity score for each of a plurality of molecule fragments in the input molecule that characterizes an impact of the molecule fragment on a toxicity of the input molecule.