Simplified molecular-input line-entry system based quantitative structure-activity relationship (QSAR) models for serotonin 3 (5-HT3) receptor

摘要

Anxiety, emesis and cognition are regulated significantly by the Serotonin 3 (5-HT3) receptor, which are present in the central nervous system (CNS). Quantitative structure-activity relationship (QSAR) models have been built for the prediction of inhibitor constant (-log Ki) with the help 50 potent antagonists for the 5-hydroxytryptamine (5-HT3) receptor. The -log (Ki) values have been modelled with simplified molecular input line entry system (SMILES) based molecular structures. The external validation characteristics such as, the randomization parameters like (c)r(p)(2), r(m)(2), r(*)m(2) average r(m)2 needs to be more than 0.5 and for Delta r(m)(2) if it is less than 0.2 then such models can be robust. All five reported QSAR models have passed the external validation criteria test such as (c)r(p)(2), r(m)(2), r(*)m(2), average r(m)(2) test and have proved their robustness.