title: Study of human dopamine sulfotransferases based on gene expression programming.
abstract: A quantitative model is developed to predict the Km of 47 human dopamine sulfotransferases by gene expression programming. Each kind of compound is represented by several calculated structural descriptors of moment of inertia A, average electrophilic reactivity index for a C atom, relative number of triple bonds, RNCG relative negative charge, HA-dependent HDSA-1, and HBCA H-bonding charged surface area. Eight fitness functions of the gene expression programming method are used to find the best nonlinear model. The best quantitative model with squared standard error and square of correlation coefficient are 0.096 and 0.91 for training data set, and 0.102 and 0.88 for test set, respectively. It is shown that the gene expression programming-predicted results with fitness function are in good agreement with experimental ones.
authors.affiliation: Institute for Computational Science and Engineering, Laboratory of New Fibrous Materials and Modern Textile, the Growing Base for State Key Laboratory, Qingdao University, Qingdao, Shandong 266071, China. sihz03@126.com
authors.forename: Hongzong
authors.initials: H
authors.lastname: Si
authors.forename: Jiangang
authors.initials: J
authors.lastname: Zhao
authors.forename: Lianhua
authors.initials: L
authors.lastname: Cui
authors.forename: Ning
authors.initials: N
authors.lastname: Lian
authors.forename: Hanlin
authors.initials: H
authors.lastname: Feng
authors.forename: Yun-Bo
authors.initials: YB
authors.lastname: Duan
authors.forename: Zhide
authors.initials: Z
authors.lastname: Hu
mesh_terms: D015239:Arylsulfotransferase / Q000378:metabolism*; D015195:Drug Design; D006801:Humans; D008954:Models, Biological; D016571:Neural Networks, Computer; D021281:Quantitative Structure-Activity Relationship; D015238:Sulfotransferases / Q000378:metabolism
chemical_list: D015238:Sulfotransferases; D015239:Arylsulfotransferase; C403170:monoamine-sulfating phenol sulfotransferase