Does your model weigh the same as a duck?
Does your model weigh the same as a duck?
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DOI：
10.1007/s10822-011-9530-1
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发表时间：
2012-01
影响因子：
3.5
通讯作者：
Cleves AE
中科院分区：
文献类型：
--
作者：
Jain AN;Cleves AE
从某些方面来看，计算机辅助药物设计是一个成熟的领域，它取得了显着的成功，为小分子与生命系统之间相互作用的研究奠定了基础。然而，与真正成熟的领域不同，逻辑谬误是支持方法论及其验证的主要研究方向的争论的核心。两个特别有害的偏差是“cum hoc ergo propter hoc”（因此，因此而存在）和确认偏差（寻求证实现有假设的证据）。这些谬论将在脱靶预测模型、QSAR、分子相似性计算和对接的背景下进行讨论。将展示避免这些问题的示例。
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.