title: Application of genetic algorithm-kernel partial least square as a novel nonlinear feature selection method: activity of carbonic anhydrase II inhibitors.
abstract: This paper introduces the genetic algorithm-kernel partial least square (GA-KPLS), as a novel nonlinear feature selection method. This technique combines genetic algorithms (GAs) as powerful optimization methods with KPLS as a robust nonlinear statistical method for variable selection. This feature selection method is combined with artificial neural network to develop a nonlinear QSAR model for predicting activities of a series of substituted aromatic sulfonamides as carbonic anhydrase II (CA II) inhibitors. Eight simple one- and two-dimensional descriptors were selected by GA-KPLS and considered as inputs for developing artificial neural networks (ANNs). These parameters represent the role of acceptor-donor pair, hydrogen bonding, hydrosolubility and lipophilicity of the active sites and also the size of the inhibitors on inhibitor-isozyme interaction. The accuracy of 8-4-1 networks was illustrated by validation techniques of leave-one-out (LOO) and leave-multiple-out (LMO) cross-validations and Y-randomization. Superiority of this method (GA-KPLS-ANN) over the linear one (MLR) in a previous work and also the GA-PLS-ANN in which a linear feature selection method has been used indicates that the GA-KPLS approach is a powerful method for the variable selection in nonlinear systems.
authors.affiliation: Department of Chemistry, Sharif University of Technology, Tehran, Iran. jalali@sharif.edu
authors.forename: Mehdi
authors.initials: M
authors.lastname: Jalali-Heravi
authors.forename: Anahita
authors.initials: A
authors.lastname: Kyani
mesh_terms: D000465:Algorithms; D024402:Carbonic Anhydrase II / Q000037:antagonists & inhibitors*; D002257:Carbonic Anhydrase Inhibitors / Q000737:chemistry / Q000494:pharmacology*; D006860:Hydrogen Bonding; D016018:Least-Squares Analysis; D016571:Neural Networks, Computer; D021281:Quantitative Structure-Activity Relationship; D012995:Solubility
chemical_list: D002257:Carbonic Anhydrase Inhibitors; D024402:Carbonic Anhydrase II