New hybrid genetic based Support Vector Regression as QSAR approach for analyzing flavonoids-GABA(A) complexes.
Several studies were conducted in past years which used the evolutionary process of Genetic Algorithms for optimizing the Support Vector Regression parameter values although, however, few of them were devoted to the simultaneously optimization of the type of kernel function involved in the established model. The present work introduces a new hybrid genetic-based Support Vector Regression approach, whose statistical quality and predictive capability is afterward analyzed and compared to other standard chemometric techniques, such as Partial Least Squares, Back-Propagation Artificial Neural Networks, and Support Vector Machines based on Cross-Validation. For this purpose, we employ a data set of experimentally determined binding affinity constants toward the benzodiazepine binding site of the GABA (A) receptor complex on 78 flavonoid ligands.
Goodarzi
Mohammad
M
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas INIFTA (UNLP, CCT La Plata-CONICET), Diag. 113 y 64, C.C. 16, Suc.4, 1900 La Plata, Argentina.
Duchowicz
Pablo R
PR
Wu
Chih H
CH
Fernández
Francisco M
FM
Castro
Eduardo A
EA
D000465:Algorithms; D001185:Artificial Intelligence; D005419:Flavonoids / Q000737:chemistry* / Q000378:metabolism*; D005823:Genetics; D017711:Nonlinear Dynamics; D011485:Protein Binding; D021281:Quantitative Structure-Activity Relationship; D011963:Receptors, GABA-A / Q000737:chemistry* / Q000378:metabolism*; D012044:Regression Analysis
D005419:Flavonoids; D011963:Receptors, GABA-A