Tetko Igor V, Bruneau Pierre, Mewes Hans-Werner, Rohrer Douglas C, Poda Gennadiy I
Institute for Bioinformatics, GSF--National Research Centre for Environment and Health, Neuherberg, D-85764, Germany.
Drug Discov Today. 2006 Aug;11(15-16):700-7. doi: 10.1016/j.drudis.2006.06.013.
There have recently been developments in the methods used to access the accuracy of the prediction and applicability domain of absorption, distribution, metabolism, excretion and toxicity models, and also in the methods used to predict the physicochemical properties of compounds in the early stages of drug development. The methods are classified into two main groups: those based on the analysis of similarity of molecules, and those based on the analysis of calculated properties. An analysis of octanol-water distribution coefficients is used to exemplify the consistency of estimated and calculated accuracy of the ALOGPS program (http://www.vcclab.org) to predict in-house and publicly available datasets.
最近，在用于评估吸收、分布、代谢、排泄和毒性模型的预测准确性及适用范围的方法方面取得了进展，在药物研发早期阶段用于预测化合物物理化学性质的方法方面也取得了进展。这些方法主要分为两大类：基于分子相似性分析的方法和基于计算性质分析的方法。以辛醇 - 水分配系数分析为例，来说明ALOGPS程序（http://www.vcclab.org）预测内部和公开数据集时估计准确性与计算准确性的一致性。
