反応パラメータのChemishによる作成

石川 誠; 船津 公人

doi:10.11545/ciqs.2005.0.JP01.0

28th Symposium on Chemical Information and Computer Sciences, Osaka

DOI https://doi.org/10.11545/ciqs.2005.0.JP01.0

Conference information

Host: Division of Chemical Information and Computer Science, The Chemical Society of Japan

Co-host: The Pharmaceutical Society of Japan, Japan Society for Bioscience, Biotechnology, and Agrochemistry, The Japan Society for Analytical Chemistry, Society of Computer Chemistry, Japan, Graduate School of Pharmaceutical Sciences, Osaka University, Japanese Society for Information and Systems in Education (Approaval)

Poster Session

The definition of molecular descriptors to evaluate reaction applying Chemish

*Makoto Ishikawa, Kimito Funatsu

Author information

Keywords: Chemish, descriptors, HOMO

CONFERENCE PROCEEDINGS FREE ACCESS

Pages JP01

Details

Abstract

The sets of molecular descriptors were defined to evaluate reaction applying Chemish. The descriptors are based on the combination of molecular orbital (HOMO, LUMO) and partial charge. All molecular orbitals were caluculated In oder to advance organic molecules, the descriptors are applied to the diastereoselectivity of hydride reduction including cyclic ketones (Adamantan-2-one, Bicyclo[2.2.1]heptan-7-one, 4-tert-Butyl-cyclohexanone). The determination of useful descriptors are analyzed by the combination of Genetic Algorithm(GA) and Partial Least Squares regression (PLS.). As results of the PLS modeling, Q^2 values of each models is more than 0.80. The reaction site (carbonyl group) is recognized in each models.

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