计算模拟技术在化合物代谢特征预测中的应用  

Application of Computational Model Approaches in Predicting the Metabolism Properties of Compounds

作　　者：竺添[1] 郭建路[1] 王昀[1] 江振洲[2] 尚靖[1] 张陆勇[1] 

机构地区：[1]中国药科大学新药筛选中心江苏省药效研究与评价服务中心,江苏南京210009 [2]中国药科大学药物质量与安全预警教育部重点实验室,江苏南京210009

出　　处：《药学进展》2008年第9期385-390,共6页Progress in Pharmaceutical Sciences

基　　金：中医药行业科研专项(No.200707008)

摘　　要：近年来已经发现,具有良好的药代动力学特征的候选药物方有临床应用价值和前景,因此在新药研发的过程中应尽早引入对药物吸收、分布、代谢和排泄的评价。细胞色素P450(CYP450)是药物体内代谢中一类至关重要的酶系,若能较准确地对化合物的CYP450代谢特征,如其是否为CYP450的底物、抑制剂和诱导剂等进行预测,就有可能提高新药研发的成功率,故以此为例,介绍目前有关计算模拟技术在预测化合物代谢特征方面的应用研究进展。The evaluation of absorption, distribution, metabolism and elimination （ADME） must be integrated into drug R＆D as early as possible, because the importance of favorable pharmacokinetic characteristics for the development of a successful drug has been widely recognized. CYP450 is a series of enzymes which play a key role in drug metabolism. If the CYP450-ralated metabolism properties of candidate compounds are accurately predicted, the success rate of drug R＆D may be raised. Some computational approaches available for predicting the different CYP450-related metabolism properties based on substrates, inhibitom and inducers were described in this article.

关 键 词：计算模拟技术 预测模型 药物代谢 CYP450 

分 类 号：TP391.9[自动化与计算机技术—计算机应用技术]