Identification of novel histone deacetylase 1 inhibitors by combined pharmacophore modeling, 3D-QSAR analysis, in silico screening and Density Functional Theory (DFT) approaches

2016 ◽  
Vol 1125 ◽  
pp. 391-404 ◽  
Author(s):  
Sanjay K. Choubey ◽  
Richard Mariadasse ◽  
Santhosh Rajendran ◽  
Jeyakanthan Jeyaraman
Keyword(s):  
Density Functional Theory ◽  
Histone Deacetylase ◽  
In Silico ◽  
Density Functional ◽  
3D Qsar ◽  
Pharmacophore Modeling ◽  
In Silico Screening ◽  
Functional Theory ◽  
Qsar Analysis ◽  
Histone Deacetylase 1

scholarly journals 3D QSAR Pharmacophore Modeling, in Silico Screening, and Density Functional Theory (DFT) Approaches for Identification of Human Chymase Inhibitors

2011 ◽  
Vol 12 (12) ◽  
pp. 9236-9264 ◽  
Author(s):  
Mahreen Arooj ◽  
Sundarapandian Thangapandian ◽  
Shalini John ◽  
Swan Hwang ◽  
Jong Keun Park ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
In Silico ◽  
Density Functional ◽  
3D Qsar ◽  
Pharmacophore Modeling ◽  
In Silico Screening ◽  
Functional Theory

Discovery of new β-D-galactosidase inhibitors via pharmacophore modeling and QSAR analysis followed by in silico screening

2010 ◽  
Vol 32 (3) ◽  
pp. 463-482 ◽  
Author(s):  
Ahmed Mutanabbi Abdula ◽  
Reema Abu Khalaf ◽  
Mohammad S. Mubarak ◽  
Mutasem O. Taha
Keyword(s):  
In Silico ◽  
Pharmacophore Modeling ◽  
In Silico Screening ◽  
Qsar Analysis

In Silico Alkaline Hydrolysis of Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine: Density Functional Theory Investigation

2016 ◽  
Vol 50 (18) ◽  
pp. 10039-10046 ◽  
Author(s):  
Liudmyla K. Sviatenko ◽  
Leonid Gorb ◽  
Frances C. Hill ◽  
Danuta Leszczynska ◽  
Manoj K. Shukla ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Alkaline Hydrolysis ◽  
In Silico ◽  
Density Functional ◽  
Functional Theory ◽  
Hydrolysis Of
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