生物信息学
运输机
胆汁淤积
药品
计算生物学
优先次序
药理学
计算机科学
生物信息学
化学
生物
生物化学
基因
工程类
内分泌学
管理科学
作者
Sankalp Jain,Gerhard Ecker
出处
期刊:Methods in molecular biology
日期:2019-01-01
卷期号:: 383-396
被引量:7
标识
DOI:10.1007/978-1-4939-9420-5_26
摘要
Transport proteins play a crucial role in drug distribution, disposition, and clearance by mediating cellular drug influx and efflux. Inhibition of these transporters may lead to drug-drug interactions or even drug-induced liver injury, such as cholestasis, which comprises a major challenge in drug development process. Thus, computer-based (in silico) models that can predict the pharmacological and toxicological profiles of these small molecules with respect to liver transporters may help in the early prioritization of compounds and hence may lower the high attrition rates. In this chapter, we provide a protocol for in silico prediction of cholestasis by generating validated predictive models. In addition to the two-dimensional molecular descriptors, we include transporter inhibition predictions as descriptors and evaluate the influence of the same on the performance of the cholestasis models.
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