In silico ADME/Tox:: why models fail

被引:132
作者
Stouch, TR [1 ]
Kenyon, JR
Johnson, SR
Chen, XQ
Doweyko, A
Li, Y
机构
[1] Bristol Myers Squibb Co, Pharmaceut Res Inst, Dept Macromol Struct, Princeton, NJ 08543 USA
[2] Bristol Myers Squibb Co, Pharmaceut Res Inst, Preclin Optimizat, Princeton, NJ 08543 USA
[3] Bristol Myers Squibb Co, Pharmaceut Res Inst, Nonclin Biostat, Princeton, NJ 08543 USA
关键词
ADME; QSAR; validation; drug design; solubility; HERG; permeation; 2D6; in silico;
D O I
10.1023/A:1025358319677
中图分类号
Q5 [生物化学]; Q7 [分子生物学];
学科分类号
071010 ; 081704 ;
摘要
By way of example, we discuss the apparent 'failure' of in silico ADME/Tox models and attempt to understand the causes. Often, the interpretation of the success of models lies in their use and the expectations of the user. Other times, models are, in fact, of little value. Disappointing results can be linked to the key aspects of the model and modeling procedure, many of these related to the original data and its interpretation. We make recommendations to providers of models regarding the development, description, and use of models as well as the data and information that are important to understanding a model's quality and scope of use.
引用
收藏
页码:83 / 92
页数:10
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