Cytochrome P450 enzymes are responsible for phase I metabolism of the majority of drugs and xenobiotics. Identification of the substrates and inhibitors of these enzymes is important for the analysis of drug metabolism, prediction of drug-drug interactions and drug toxicity, and the design of drugs that modulate cytochrome P450 mediated metabolism. The substrates and inhibitors of these enzymes are structurally diverse. It is thus desirable to explore methods capable of predicting compounds of diverse structures without over-fitting. Support vector machine is an attractive method with these qualities, which has been employed for predicting the substrates and inhibitors of several cytochrome P450 isoenzymes as well as compounds of various other pharmacodynamic, pharmacokinetic, and toxicological properties. This article introduces the methodology, evaluates the performance, and discusses the underlying difficulties and future prospects of the application of support vector machines to in silico prediction of cytochrome P450 substrates and inhibitors.

译文

:细胞色素P450酶负责大多数药物和异种生物的I期代谢。这些酶的底物和抑制剂的鉴定对于分析药物代谢,预测药物相互作用和药物毒性以及设计可调节细胞色素P450介导的代谢的药物非常重要。这些酶的底物和抑制剂在结构上是多种多样的。因此,期望探索能够预测多种结构的化合物而不会过度拟合的方法。支持向量机是具有这些特性的一种有吸引力的方法,已被用于预测几种细胞色素P450同工酶以及各种其他药效,药代动力学和毒理学性质的化合物的底物和抑制剂。本文介绍了该方法,评估了性能,并讨论了支持向量机在计算机上预测细胞色素P450底物和抑制剂的计算机应用中的潜在困难和未来前景。

+1
+2
100研值 100研值 ¥99课程
检索文献一次
下载文献一次

去下载>

成功解锁2个技能,为你点赞

《SCI写作十大必备语法》
解决你的SCI语法难题!

技能熟练度+1

视频课《玩转文献检索》
让你成为检索达人!

恭喜完成新手挑战

手机微信扫一扫,添加好友领取

免费领《Endnote文献管理工具+教程》

微信扫码, 免费领取

手机登录

获取验证码
登录