极表面积
极地的
数量结构-活动关系
集合(抽象数据类型)
分子描述符
渗透(战争)
简单(哲学)
曲面(拓扑)
生物系统
计算机科学
化学
计算化学
分子
数学
立体化学
有机化学
物理
几何学
运筹学
哲学
认识论
程序设计语言
生物
天文
摘要
This paper describes the derivation of a simple QSAR model for the prediction of log BB 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 BB 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 BB prediction.
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