期刊
MOLECULAR INFORMATICS
卷 36, 期 8, 页码 -出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/minf.201700030
关键词
inverse QSPR; QSAR; machine-learning; chemical structure existence
类别
资金
- JSPS KAKENHI [16J05325]
- Grants-in-Aid for Scientific Research [16J05325] Funding Source: KAKEN
When chemical structures are searched based on descriptor values, or descriptors are interpreted based on values, it is important that corresponding chemical structures actually exist. In order to consider the existence of chemical structures located in a specific region in the chemical space, we propose to search them inside training data domains (TDDs), which are dense areas of a training dataset in the chemical space. We investigated TDDs' features using diverse and local datasets, assuming that GDB11 is the chemical universe. These two analyses showed that considering TDDs gives higher chance of finding chemical structures than a random search-based method, and that novel chemical structures actually exist inside TDDs. In addition to those findings, we tested the hypothesis that chemical structures were distributed on the limited areas of chemical space. This hypothesis was confirmed by the fact that distances among chemical structures in several descriptor spaces were much shorter than those among randomly generated coordinates in the training data range
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