QSAR studies on estimation of monoamine oxidase-A inhibitory activity using topological descriptors

Quantitative structure activity relationship analysis has been performed with 32 synthetically derived analogues for their inhibitory effects on monoamine oxidase-A using two-dimensional topological descriptors. The topological descriptors used being total structure connectivity index, mean square distance index, mean wiener index, all-path wiener index, kier flexibility index, eccentric index and superpendentic index. The statistical analysis has shown that excellent results are obtained by using multiple linear regression method. The best model was selected based on the highest R (2) value (0.904). The results are discussed critically using variety of statistical parameters such as squared correlation coefficient (R (2)), adjusted R (2), predicted residual sum of square (PRESS) and Pogliani's quality factor (Q). The models were validated by using the method of leave-one and leave-many out cross-validation methods.