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<p class="Articletitle"><em>In silico de novo</em> Design of NNRTIs of HIV-1: Functional Group Based Computational Molecular Modeling Approach</p>

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Title Statement <p class="Articletitle"><em>In silico de novo</em> Design of NNRTIs of HIV-1: Functional Group Based Computational Molecular Modeling Approach</p>
 
Added Entry - Uncontrolled Name SAPRE, NITIN ; Shri G.S. Institute of Technology and Sciences, Indore (MP) 452003 INDIA
RAGHUVANSHI, URMILA ; Shri G.S. Institute of Technology and Sciences, Indore (MP) 452003 INDIA
 
Uncontrolled Index Term Theoretical & Computational Chemistry
De Novo Design, Molecular Modeling, NNRTIs; Back Propagation Neural Networks (BPNN); Support Vector Machine (SVM); Multiple Linear Regression (MLR)
 
Summary, etc. Seven novel lead compounds, acting as NNRTIs of HIV-1, are extracted from a database of, <em>in silico de novo </em>designed, 500 compounds. Functional group based computational molecular modelling techniques are used for such design of Acylthiocarbamate derivatives. Effect of structural characteristics on the antiviral activity of these derivatives has also been studied. Statistical regression techniques namely, Non-linear (Back Propagation Neural Network, Support Vector Machine) and linear (Multiple Linear) chemometric regression methods are used in developing the relationships of Kier-Hall Electrotopological State Indices (E<sub>RingA, </sub>E<sub>O8, </sub>E<sub>N9, </sub>E<sub>O14, </sub>E<sub>S16, </sub>E<sub>N17, </sub>E<sub>O19, </sub>E<sub>R, and </sub>E<sub>R1</sub>) with the HIV-1 antiviral activity. The results of assessment of relative potentials of these methods suggest that BPNN (r<sup>2</sup> = 0.845, MSE = 0.142, q<sup>2 </sup>= 0.818) describes the relationship between the descriptors and antiviral activity in a better manner than SVM<strong>-</strong>ε-radial (r<sup>2</sup> = 0.844, MSE = 0.144, q<sup>2 </sup>= 0.807) and MLR (r<sup>2</sup> = 0.836, MSE = 0.150, q<sup>2 </sup>= 0.805).
 
Publication, Distribution, Etc. Indian Journal of Chemistry -Section A (IJCA)
2020-10-14 10:10:40
 
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http://op.niscair.res.in/index.php/IJCA/article/view/25394
 
Data Source Entry Indian Journal of Chemistry -Section A (IJCA); ##issue.vol## 59, ##issue.no## 10 (2020): INDIAN JOURNAL OF CHEMISTRY - SECTION A
 
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Nonspecific Relationship Entry http://op.niscair.res.in/index.php/IJCA/article/download/25394/465479172
http://op.niscair.res.in/index.php/IJCA/article/download/25394/465479173
http://op.niscair.res.in/index.php/IJCA/article/download/25394/465479174
http://op.niscair.res.in/index.php/IJCA/article/download/25394/465479175
http://op.niscair.res.in/index.php/IJCA/article/download/25394/465479176
http://op.niscair.res.in/index.php/IJCA/article/download/25394/465479177
http://op.niscair.res.in/index.php/IJCA/article/download/25394/465479178
http://op.niscair.res.in/index.php/IJCA/article/download/25394/465479179
 
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