Applications of genetic algorithms on the structure - Activity relationship analysis of some cinnamamides

T. J. Hou, J. M. Wang, N. Liao, X. J. Xu

Research output: Contribution to journalArticle

68 Scopus citations

Abstract

Quantitative structure-activity relationships (QSARs) for 35 cinnamamides were studied. By using a genetic algorithm (GA), a group of multiple regression models with high fitness scores was generated. From the statistical analyses of the descriptors used in the evolution procedure, the principal features affecting the anticonvulsant activity were found. The significant descriptors include the partition coefficient, the molar refraction, the Hammet σ constant of the substituents on the benzene ring, and the formation energy of the molecules. It could be found that the steric complementarity and the hydrophobic interaction between the inhibitors and the receptor were very important to the biological activity, while the contribution of the electronic effect was not so obvious. Moreover, by construction of the spline models for these four principal descriptors, the effective range for each descriptor was identified.

Original languageEnglish (US)
Pages (from-to)775-781
Number of pages7
JournalJournal of Chemical Information and Computer Sciences
Volume39
Issue number5
DOIs
StatePublished - Jan 1 1999

ASJC Scopus subject areas

  • Chemistry(all)
  • Information Systems
  • Computer Science Applications
  • Computational Theory and Mathematics

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