Simplified molecular-input line-entry system based quantitative structure–activity relationship (QSAR) models for serotonin 3 (5-HT<sub>3</sub>) receptor
IR@NISCAIR: CSIR-NISCAIR, New Delhi - ONLINE PERIODICALS REPOSITORY (NOPR)
View Archive Info| Field | Value | |
| Title |
Simplified molecular-input line-entry system based quantitative structure–activity relationship (QSAR) models for serotonin 3 (5-HT<sub>3</sub>) receptor
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| Creator |
Begum, Sanija
Achary, P Ganga Raju Toropov, Andrey A Toropova, Alla P |
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| Subject |
Quantitative structure–activity relationship
5-HT<sub>3</sub> SMILES CNS Monte Carlo method |
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| Description |
1322-1327
Anxiety, emesis and cognition are regulated significantly by the Serotonin 3 (5-HT<sub>3</sub>) 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-HT<sub>3</sub>) 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 <em><sup>c</sup>r<sub>p</sub><sup>2</sup></em>, <em>r<sub>m</sub><sup>2</sup></em> , <em>r<sup>*</sup><sub>m</sub><sup>2</sup></em> , average<em> r<sub>m</sub><sup>2</sup></em> needs to be more than 0.5 and for <em>∆r<sub>m</sub><sup>2</sup></em> 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 <em><sup>c</sup>r<sub>p</sub><sup>2</sup></em>, <em>r<sub>m</sub><sup>2</sup></em>, <em>r<sup>*</sup><sub>m</sub><sup>2</sup></em>, average<em> r<sub>m</sub><sup>2 </sup></em>test and have proved their robustness. |
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| Date |
2018-10-11T10:13:32Z
2018-10-11T10:13:32Z 2018-10 |
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| Type |
Article
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| Identifier |
0975-0983(Online); 0376-4699(Print)
http://nopr.niscair.res.in/handle/123456789/45174 |
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| Language |
en_US
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| Rights |
<img src='http://nopr.niscair.res.in/image/cc-license-sml.png'> <a href='http://creativecommons.org/licenses/by-nc-nd/2.5/in' target='_blank'>CC Attribution-Noncommercial-No Derivative Works 2.5 India</a>
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| Publisher |
NISCAIR-CSIR, India
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| Source |
IJC-B Vol.57B(10) [October 2018]
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