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