Multi-Dimensional QSAR in Drug Discovery: Probing Ligand Alignment and Induced Fit - Application to GPCRs and Nuclear Receptors

2005 ◽  
Vol 1 (3) ◽  
pp. 307-324 ◽  
Author(s):  
Markus Lill ◽  
Max Dobler ◽  
Angelo Vedani
Keyword(s):  
Drug Discovery ◽  
Nuclear Receptors ◽  
Induced Fit ◽  
Ligand Alignment

scholarly journals ONRLDB—manually curated database of experimentally validated ligands for orphan nuclear receptors: insights into new drug discovery

Database ◽  
2015 ◽  
Vol 2015 ◽  
pp. bav112 ◽  
Author(s):  
Ravikanth Nanduri ◽  
Isha Bhutani ◽  
Arun Kumar Somavarapu ◽  
Sahil Mahajan ◽  
Raman Parkesh ◽  
...  
Keyword(s):  
Drug Discovery ◽  
Nuclear Receptors ◽  
Orphan Nuclear Receptors ◽  
New Drug

A Molecular Guidance System Based Upon Target Genes, Nuclear Receptors and Ligands Applied to Drug Discovery and Prediction of Toxicity

2008 ◽  
Vol 8 (12) ◽  
pp. 1252-1264 ◽  
Author(s):  
Virendra Mahesh ◽  
Neil Sidell ◽  
Douglas Ewing ◽  
Edwin Bransome Jr. ◽  
Lawrence Hendry
Keyword(s):  
Drug Discovery ◽  
Nuclear Receptors ◽  
Target Genes ◽  
Guidance System ◽  
Molecular Guidance

Induced Fit Simulations on Nuclear Receptors

2011 ◽  
Vol 11 (2) ◽  
pp. 133-147 ◽  
Author(s):  
Monika Nocker ◽  
Pietro Cozzini
Keyword(s):  
Nuclear Receptors ◽  
Induced Fit

scholarly journals Advancing Computer-Aided Drug Discovery (ACADD): In-Silico Approach towards Nuclear Receptors by Big Data

2021 ◽  
pp. 40-46
Author(s):  
K. Palaniammal ◽  
M. Saravana Roentgen Mani ◽  
R. Mohan Kumar
Keyword(s):  
Big Data ◽  
Biological Activity ◽  
Drug Discovery ◽  
Binding Energy ◽  
Nuclear Receptors ◽  
In Silico ◽  
Structural Parameters ◽  
Receptor Interaction ◽  
Drug Discovery And Development ◽  
Computer Aided

The progression of drug discovery and development is time consuming and costly. Advancing Computer-aided drug discovery (ACADD) is an effective tool in reducing the time and cost of research and development. This study deals with the evaluation of the nuclear receptors for the in-silico biological activity using ligand betulinic acid and dexamethasone. Docking results showed that binding energy was -74.190 kcal/mol when compared with that of the standard (-51.551 kcal/mol). Interaction energy -44.16 & -25.14 kcal/mol) of the ligands also coincide with the binding energy. These ligands have shown the best ligand-receptor interaction based on their structural parameters.

scholarly journals ROR nuclear receptors: structures, related diseases, and drug discovery

2014 ◽  
Vol 36 (1) ◽  
pp. 71-87 ◽  
Author(s):  
Yan Zhang ◽  
Xiao-yu Luo ◽  
Dong-hai Wu ◽  
Yong Xu
Keyword(s):  
Drug Discovery ◽  
Nuclear Receptors
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