Rapid calculation of polar molecular surface area and its application to the prediction of transport phenomena. 2. Prediction of blood-brain barrier penetration
Rapid calculation of polar molecular surface area and its application to the prediction of transport phenomena. 2. Prediction of blood-brain barrier penetration
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DOI：
10.1021/js980402t
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发表时间：
1999-08-01
影响因子：
3.8
通讯作者：
Clark, DE
中科院分区：
文献类型：
--
作者：
Clark, DE
本文介绍了如何推导一个简单的 QSAR 模型，用于预测 55 种不同有机化合物的 log BE。该模型包含两个变量：极表面积 (PSA) 和计算的 logP，这两个变量都可以快速计算。因此，它允许预测大型化合物集（例如虚拟组合库）的 log BE。说明了该 QSAR 在取自文献的两个测试集上的性能，并将其与其他报告的对数 BE 预测计算方法的结果进行了比较。
This paper describes the derivation of a simple QSAR model for the prediction of log BE from a set of 55 diverse organic compounds. The model contains two variables: polar surface area (PSA) and calculated logP, both of which can be rapidly computed. It therefore permits the prediction of log BE for large compound sets, such as virtual combinatorial libraries. The performance of this QSAR on two test sets taken from the literature is illustrated and compared with results from other reported computational approaches to log BE prediction.