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首页> 外文期刊>Molecular informatics >Prediction of Cytochrome P450 Profiles of Environmental Chemicals with QSAR Models Built from Drug-Like Molecules
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Prediction of Cytochrome P450 Profiles of Environmental Chemicals with QSAR Models Built from Drug-Like Molecules

机译：用类药物分子构建的QSAR模型预测环境化学物质的细胞色素P450谱

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摘要

Abstract: The human cytochrome P450 (CYP) enzyme family is involved in the biotransformation of many xenobi-otics. As part of the U.S. Tox21 Phase I effort, we profiled the CYP activity of approximately three thousand compounds, primarily those of environmental concern, against human CYP1A2, CYP2C19, CYP2C9, CYP2D6, and CYP3A4 isoforms in a quantitative high throughput screening (qHTS) format. In order to evaluate the extent to which computational models built from a drug-like library screened in these five CYP assays under the same conditions can accurately predict the outcome of an environmental compound library, five support vector machine (SVM) models built from over 17,000 drug-like compounds were challenged to predict the CYP activities of the Tox21 compound collection.
机译：摘要：人类细胞色素P450（CYP）酶家族参与了许多异种生物的生物转化。作为美国Tox21一期研究的一部分，我们以定量高通量筛选（qHTS）格式描述了大约三千种化合物的CYP活性，主要是环境关注的那些化合物对人CYP1A2，CYP2C19，CYP2C9，CYP2D6和CYP3A4的同工型。 。为了评估在相同条件下从在这五种CYP分析中筛选出的药物样库建立的计算模型可以准确预测环境化合物库的结果的程度，从17,000多种构建的五个支持向量机（SVM）模型挑战类药物化合物以预测Tox21化合物集合的CYP活性。

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