New Hybrid Genetic Based Support Vector Regression as QSAR Approach for Analyzing Flavonoids–GABA(A) Complexes

GOODARZI, M.; DUCHOWICZ, P. R.; WU, C. H.; FERNANDEZ, F. M.; CASTRO, E. A.

JOURNAL OF CHEMICAL INFORMATION AND MODELING

AMER CHEMICAL SOC

Año: 2009 vol. 49 p. 1475 - 1485

1549-9596

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.