期刊
BIOORGANIC & MEDICINAL CHEMISTRY
卷 19, 期 8, 页码 2615-2624出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.bmc.2011.03.011
关键词
Chemical space; Computational chemistry; Drug discovery; Quantitative structure-activity relationships (QSAR); Permeability
资金
- Spanish Ministerio de Ciencia e Innovacion (MCINN) [SAF2008-01845]
A QSAR model was developed for predicting intestinal drug permeability, one of the most important parameters when evaluating compounds in drug discovery projects. First, a set of relevant properties for establishing a drug-like chemical space was applied to a database of compounds with Caco-2 permeability values obtained from previous studies. Several QSAR regression models were then developed from this set of drug-like structures. The best model was selected based on the accuracy of correct classifications obtained for training and validation subsets previously defined, including 17 structures from the FDA Biopharmaceutics Classification System (BCS). Further validation of the QSAR model was performed by applying it to 21 drugs for which Caco-2 permeability values were experimentally determined by us. The good agreement between predictions and experimental values in all cases confirmed the reliability of the equation. Since the model was developed with very simple descriptors, easy to calculate, its applicability to large collections of in silico chemicals is guaranteed. (C) 2011 Elsevier Ltd. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据