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Title: Simplified molecular-input line-entry system based quantitative structure–activity relationship (QSAR) models for serotonin 3 (5-HT3) receptor
Authors: Begum, Sanija
Achary, P Ganga Raju
Toropov, Andrey A
Toropova, Alla P
Keywords: Quantitative structure–activity relationship;5-HT3;SMILES;CNS;Monte Carlo method
Issue Date: Oct-2018
Publisher: NISCAIR-CSIR, India
Abstract: 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 crp2, rm2 , r*m2 , average rm2 needs to be more than 0.5 and for ∆rm2 if it is less than 0.2 then such models can be robust. All the five reported QSAR models have passed the external validation criteria test such as crp2, rm2, r*m2, average rm2 test and have proved their robustness.
Page(s): 1322-1327
ISSN: 0975-0983(Online); 0376-4699(Print)
Appears in Collections:IJC-B Vol.57B(10) [October 2018]

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