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

作者：Hou TJ; Wang JM; Liao N; Xu XJ^*

来源：Journal of Chemical Information and Computer Sciences, 1999, 39(5): 775-781.

DOI：10.1021/ci990010n

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 Hammer a 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.

• 出版日期1999-10
• 单位北京大学