期刊
MOLECULAR INFORMATICS
卷 31, 期 5, 页码 365-368出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/minf.201200020
关键词
QSAR; Matched molecular pairs analysis; De-novo design; hKCNQ1-hKCNE1; Ionworks
Matched molecular pairs analysis (MMPA)1,2 is an inverse quantitative structure activity relationship (QSAR) technique that is rapidly gaining popularity in the retrospective analysis of large experimental datasets.3,4 While much of the recent focus has been on the differences in properties between structurally related groups of existing compounds, attempts to extend this methodology to the de-novo design of novel structures have been limited. To our knowledge the aggregate effect of multiple transformations, all suggesting the same molecular structure, has only ever being considered within a very limited dataset.5 We therefore sought to test this exciting new approach to the design (and absolute property prediction effectively QSAR-by-MMPA) of novel chemical entities based on a larger, more diverse dataset, and couple these designs to MMPA-based predictions of antitarget activity.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据