Assessing the ability of chemical similarity measures to discriminate between active and inactive compounds
Assessing the ability of chemical similarity measures to discriminate between active and inactive compounds
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DOI：
10.1007/bf01715525
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发表时间：
1996-08-01
影响因子：
3.8
通讯作者：
Delaney, JS
中科院分区：
文献类型：
--
作者：
Delaney, JS
提出了一种评价化学相似性测度生物鉴别力的方法。这项工作的主要关注点是开发一种客观的方式来评估不同的相似性措施，以及他们区分活性和非活性化合物。此外，我们还探讨了最佳分离所需的相似性水平，并评论了其对化学多样性研究领域工作的影响。一个简单的相似性度量的结果表明，统计上显着的分离，可以实现，并为今后的工作，指示一个合理的相似性值。
A method for assessing the biological discriminating power of chemical similarity measures is presented. The main concern of this work was to develop an objective way of evaluating different similarity measures in terms of how well they distinguished between active and inactive compounds. In addition, we have explored the level of similarity required for optimal separation and commented on its implications for work in the field of chemical diversity studies. The results for one simple similarity measure showed that statistically significant separation could be achieved, and indicated a reasonable similarity value for future work.