Can we estimate the accuracy of ADME-Tox predictions?

被引:188
作者
Tetko, Igor V. [1 ]
Bruneau, Pierre
Mewes, Hans-Werner
Rohrer, Douglas C.
Poda, Gennadiy I.
机构
[1] GSF Natl Res Ctr Environm & Hlth, Inst Bioinformat, D-85764 Neuherberg, Germany
[2] AstraZeneca Ctr Rech, F-51689 Reims 2, France
[3] Pfizer Global Res & Dev, Struct & Computat Chem, Chesterfield, MO 63017 USA
关键词
D O I
10.1016/j.drudis.2006.06.013
中图分类号
R9 [药学];
学科分类号
1007 ;
摘要
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.
引用
收藏
页码:700 / 707
页数:8
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