[Quantitative structure activity relationship models based on heuristic method and gene expression programming for the prediction of the pK(a) values of sulfa drugs].
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.
Li
Yu-qin
YQ
School of Pharmaceutical Sciences, Taishan Medical College, Tai'an 271016, China. lqq29@163.com
Si
Hong-zong
HZ
Xiao
Yu-liang
YL
Liu
Cai-hong
CH
Xia
Cheng-cai
CC
Li
Ke
K
Qi
Yong-xiu
YX
D000465:Algorithms; D015870:Gene Expression; D008956:Models, Chemical; D021281:Quantitative Structure-Activity Relationship; D012984:Software; D013449:Sulfonamides / Q000737:chemistry*
D013449:Sulfonamides