Quantitative structure–activity relationship study of serotonin (5-HT 7) receptor inhibitors using modified ant colony algorithm and adaptive neuro-fuzzy interference system (ANFIS)

Abstract

Quantitative structure–activity relationship (QSAR) approach was carried out for the prediction of inhibitory activity of some novel quinazolinone derivatives on serotonin (5-HT 7) using modified ant colony (ACO) method and adaptive neuro-fuzzy interference system (ANFIS) combined with shuffling cross-validation technique. A modified ACO algorithm is utilized to select the most important variables in QSAR modeling and then these variables were used as inputs of ANFIS to predict 5-HT 7 receptor binding activities of quinazolinone derivatives. The best descriptors describing the inhibition mechanism are Q max, Se, Hy, PJI3 and DELS which are among electronic, constitutional, geometric and empirical descriptors. The statistical parameters of R 2 and root mean square error are 0.775 and 0.360, respectively. The ability and robustness of modified ACO-ANFIS model in predicting inhibition behavior of quinazolinone derivatives ( pIC 50) are illustrated by validation techniques of leave-one-out and leave-multiple-out cross-validations and also by Y-randomization technique. Comparison of the modified ACO-ANFIS method with two other methods, that is, stepwise MLR-ANFIS and GA-PLS-ANFIS were also studied and the results indicated that the proposed model in this work is superior over the others.