Application of genetic algorithm-support vector machine (GA-SVM) for prediction of BK-channels activity

作者：Pourbasheer Eslam; Riahi Siavash^*; Ganjali Mohammad Reza; Norouzi Parviz

来源：European Journal of Medicinal Chemistry, 2009, 44(12): 5023-5028.

DOI：10.1016/j.ejmech.2009.09.006

• BK-channels activity
• QSAR
• Support vector machine
• Genetic algorithms
• Chemometrics

The support vector machine (SVM), which is a novel algorithm from the machine learning community, was used to develop quantitative structure-activity relationship (QSAR) for BK-channel activators. The data set was divided into 57 molecules of training and 14 molecules of test sets. A large number of descriptors were calculated and genetic algorithm (GA) was used to select variables that resulted in the best-fitted for models. A comparison between the obtained results using SVM with those of multi-parameter linear regression (MLR) revealed that SVM model was much better than MLR model. The improvements are due to the fact that the activity of the compounds demonstrates non-linear correlations with the selected descriptors. Also distances between Oxygen and Chlorine atoms, the mass, the van der Waals volume, the electronegativity, and the polarizability, of the molecules are the main independent factors contributing to the BK-channels activity of the studied compounds.

• 出版日期2009-12