A QSAR study for modeling of thyroid receptors β1 selective ligands by application of adaptive neuro‐fuzzy inference system and radial basis function

Abstract

A quantitative structure-activity relationship study of thyroid hormone receptors b1 is described in this paper. We used adaptive neuro-fuzzy inference system (ANFIS) and radial basis function (RBF) methods coupling to genetic algorithm (GA) to predict binding affinity of some ligands with b1 thyroid receptors. A set of 83 selective ligands with known affinity of thyroid receptors b1 (pIC 50 ) were selected, and a large number of molecular descriptors were calculated for each molecule by DRAGON. Seven most relevant descriptors were selected by GA-stepwise partial least squares as variable selection tool. The best descriptors (SCBO and EEig08x) and (SCBO, EEig08x, and BEHe1) were applied to train the ANFIS and RBF models, respectively. Then the number and shape of related functions were optimized. The ability and robustness of the GA-ANFIS, GA-RBF, and GA-multiple linear regression (MLR) models in predicting the pIC 50 of thyroid receptors b1 are illustrated by internal validation technique of leave one out and also heuristic and randomized techniques as external validation methods. The results have indicated that the proposed models of ANFIS and RBF in this work are superior to MLR method because of generation of simpler models with only two and three descriptors, respectively. Figure 4. Results of experimental pIC 50 and predicted pIC 50 for the test set of random-3 selection in ANFIS, RBF, and MLR final models.Figure 3. Normality test on residuals of random-3 selection in ANFIS model. QSAR study of TRb1 selective ligands

Chemometrics tools in QSAR/QSPR studies: A historical perspective

“…More theoretical details about ANFIS could be find in the corresponding literature [450,453]. ANFIS has been shown good ability as a modeling tool in different QSARs/QSPRs [184,[454][455][456][457][458][459].…”

A perspective on the growth of chemometrics in Iran: a glance into activities between 2005 and 2012

“…Different papers were published by Iranian chemists who used AI during 2005–2012 years . Some of them are reviewed here.…”

“…Azimi et al . applied an adaptive neuro‐fuzzy inference system and radial basis functions for the modeling of thyroid receptors β1 selective ligands .…”

CORAL: Prediction of binding affinity and efficacy of thyroid hormone receptor ligands

“…The half maximal inhibitory concentration is traditional measure of biological activity of analogies of thyroid hormones [6]. Quantitative structure e activity relationships (QSARs) are widely used to predict the endpoints related to biological behaviour of analogies of thyroid hormones [7].…”