Quantitative structure activity relationship models based on heuristic method and gene expression programming for the prediction of the pK(a) values of sulfa drugs.
- Author:
Yu-qin LI
1
;
Hong-zong SI
;
Yu-liang XIAO
;
Cai-hong LIU
;
Cheng-cai XIA
;
Ke LI
;
Yong-xiu QI
Author Information
1. School of Pharmaceutical Sciences, Taishan Medical College, Tai'an 271016, China. lqq29@163.com
- Publication Type:Journal Article
- MeSH:
Algorithms;
Gene Expression;
Models, Chemical;
Quantitative Structure-Activity Relationship;
Software;
Sulfonamides;
chemistry
- From:
Acta Pharmaceutica Sinica
2009;44(5):486-490
- CountryChina
- Language:Chinese
-
Abstract:
Quantitative structure-property relationships (QSPR) were developed to predict the pK(a) values of sulfa drugs via heuristic method (HM) and gene expression programming (GEP). The descriptors of 31 sulfa drugs were calculated by the software CODESSA, which can calculate constitutional, topological, geometrical, electrostatic, and quantum chemical descriptors. HM was also used for the preselection of 4 appropriate molecular descriptors. Linear and nonlinear QSPR models were developed based on the HM and GEP separately and two prediction models lead to a good correlation coefficient (R) of 0.90 and 0.95. The two QSPR models are tseful in predicting pK(a) during the discovery of new drugs and providing theory information for studying the new drugs.
