作者
Ajay N Jain, Ann E Cleves
发表日期
2012/1
期刊
Journal of computer-aided molecular design
卷号
26
页码范围
57-67
出版商
Springer Netherlands
简介
Computer-aided drug design is a mature field by some measures, and it has produced notable successes that underpin the study of interactions between small molecules and living systems. However, unlike a truly mature field, fallacies of logic lie at the heart of the arguments in support of major lines of research on methodology and validation thereof. Two particularly pernicious ones are cum hoc ergo propter hoc (with this, therefore because of this) and confirmation bias (seeking evidence that is confirmatory of the hypothesis at hand). These fallacies will be discussed in the context of off-target predictive modeling, QSAR, molecular similarity computations, and docking. Examples will be shown that avoid these problems.
引用总数
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学术搜索中的文章
AN Jain, AE Cleves - Journal of computer-aided molecular design, 2012