RS-WebPredictor：一个用于预测类药物分子中细胞色素 P450 介导的代谢位点的服务器。
RS-WebPredictor: a server for predicting CYP-mediated sites of metabolism on drug-like molecules.
机构信息
Department of Pathology and Immunology, Washington University School of Medicine, St. Louis, MO 63130, USA.
出版信息
Bioinformatics. 2013 Feb 15;29(4):497-8. doi: 10.1093/bioinformatics/bts705. Epub 2012 Dec 14.
Abstract
SUMMARY
Regioselectivity-WebPredictor (RS-WebPredictor) is a server that predicts isozyme-specific cytochrome P450 (CYP)-mediated sites of metabolism (SOMs) on drug-like molecules. Predictions may be made for the promiscuous 2C9, 2D6 and 3A4 CYP isozymes, as well as CYPs 1A2, 2A6, 2B6, 2C8, 2C19 and 2E1. RS-WebPredictor is the first freely accessible server that predicts the regioselectivity of the last six isozymes. Server execution time is fast, taking on average 2s to encode a submitted molecule and 1s to apply a given model, allowing for high-throughput use in lead optimization projects.
AVAILABILITY
RS-WebPredictor is accessible for free use at http://reccr.chem.rpi.edu/Software/RS-WebPredictor/
摘要
摘要
Regioselectivity-WebPredictor（RS-WebPredictor）是一个服务器，可预测类似药物分子中同工酶特异性细胞色素 P450（CYP）介导的代谢部位（SOM）。可以对混杂的 2C9、2D6 和 3A4 CYP 同工酶以及 CYP1A2、2A6、2B6、2C8、2C19 和 2E1 进行预测。RS-WebPredictor 是第一个免费提供可预测最后六个同工酶区域选择性的服务器。服务器执行速度快，平均 2 秒即可对提交的分子进行编码，1 秒即可应用给定模型，允许在药物先导优化项目中进行高通量使用。
可用性
可免费在 http://reccr.chem.rpi.edu/Software/RS-WebPredictor/ 访问 RS-WebPredictor。
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