In the present work we report a quantitative structure-activity relationship (QSAR) study on S1P1 receptor’s agonists that have therapeutic potential for autoimmune disorders such as Multiple Sclerosis (MS). Such studies play an important role in drug design and lead optimization by developing a mathematical relationship between the chemical structures of compounds and their biological activities.
We used both linear and nonlinear techniques such as MLR and ANN respectively to model these compounds together with techniques such as Stepwise-MLR, GA-MLR and GA-ANN in the variable selection step as it is an important step in every QSAR study. Since topological descriptors are well...