論文

査読有り
2010年1月

Exhaustive Structure Generation for Inverse-QSPR/QSAR

MOLECULAR INFORMATICS
  • Tomoyuki Miyao
  • ,
  • Masamoto Arakawa
  • ,
  • Kimito Funatsu

29
1-2
開始ページ
111
終了ページ
125
記述言語
英語
掲載種別
研究論文(学術雑誌)
DOI
10.1002/minf.200900038
出版者・発行元
WILEY-V C H VERLAG GMBH

Chemical structure generation based on quantitative structure property relationship (QSPR) or quantitative structure activity relationship (QSAR) models is one of the central themes in the field of computer-aided molecular design. The objective of structure generation is to find promising molecules, which according to statistical models, are considered to have desired properties. In this paper, a new method is proposed for the exhaustive generation of chemical structures based on inverse-QSPR/QSAR. In this method, QSPR/QSAR models are constructed by multiple linear regression method, and then the conditional distribution of explanatory variables given the desired properties is estimated by inverse analysis of the models using the framework of a linear Gaussian model. Finally, chemical structures are exhaustively generated by a sophisticated algorithm that is based on a canonical construction path method. The usefulness of the proposed method is demonstrated using a dataset of the boiling points of acyclic hydrocarbons containing up to 12 carbon atoms. The QSPR model was constructed with 600 hydrocarbons and their boiling points. Using the proposed method, chemical structures which had boiling points of 100, 150, or 200 degrees C were exhaustively generated.

リンク情報
DOI
https://doi.org/10.1002/minf.200900038
J-GLOBAL
https://jglobal.jst.go.jp/detail?JGLOBAL_ID=201302208095430621
Web of Science
https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000275879300011&DestApp=WOS_CPL
ID情報
  • DOI : 10.1002/minf.200900038
  • ISSN : 1868-1743
  • J-Global ID : 201302208095430621
  • Web of Science ID : WOS:000275879300011

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