QSAR: dead or alive?
QSAR: dead or alive?
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DOI：
10.1007/s10822-007-9162-7
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发表时间：
2008-02-01
影响因子：
3.5
通讯作者：
Doweyko, Arthur M.
中科院分区：
文献类型：
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作者：
Doweyko, Arthur M.
这一观点涉及当前药物发现领域内开发预测性定量构效关系(QSAR)所采用的方法。具体地说，提供了一些注意事项，可以避免对该技术的误用和误解。对这些警告的忽视导致了一种令人沮丧的趋势，即这些方法导致预测能力较差的模型。在这些陷阱中，包括我们将相关性与因果联系在一起的喜好，大量分子描述符的迷人影响，对遗漏一人范式的不断滥用，以及最后是QSAR之谜，在这个谜中，模型的预测性并不是模型有效性的必要组成部分。
This perspective concerns the methods employed within the current drug discovery community to develop predictive quantitative structure-activity relationships (QSAR). Specifically, a number of cautions are provided which may circumvent misuse and misunderstanding of the technique. Ignorance of such caveats has led to a discouraging tendency of the methods to result in poorly predictive models. Among these pitfalls are the fondness with which we associate correlation with causation, the mesmerizing influence of large numbers of molecular descriptors, the incessant misuse of the leave-one-out paradigm, and finally, the QSAR enigma wherein model predictivity is not a necessary component of a model's usefulness.