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An integrated computational workflow for efficient and quantitative modeling of renin inhibitors.

An integrated computational workflow for efficient and quantitative modeling of renin inhibitors.

Authors :
Subramanian G
Rao SN
Source :
Bioorganic & medicinal chemistry [Bioorg Med Chem] 2012 Jan 15; Vol. 20 (2), pp. 851-8. Date of Electronic Publication: 2011 Dec 07.
Publication Year :
2012

Abstract

A new integrated computational workflow that couples the strength of the molecular overlay methods to achieve rapid and automated alignments along with 3D-QSAR techniques like CoMFA and CoMSIA for quantitative binding affinity prediction is presented. The results obtained from such techniques are compared with rule-based Topomer CoMFA method, where possible. The developed 3D-QSAR models were prospectively used to predict the affinities of new compounds designed through R-group deconvolution starting from the core chemical scaffold and subsequent virtual combinatorial library enumeration. The general applicability of the seamless in silico modeling workflow is demonstrated using several datasets reported for small molecule inhibitors of renin.<br /> (Copyright © 2011 Elsevier Ltd. All rights reserved.)

Details

Language :
English
ISSN :
1464-3391
Volume :
20
Issue :
2
Database :
MEDLINE
Journal :
Bioorganic & medicinal chemistry
Publication Type :
Academic Journal
Accession number :
22200345
Full Text :
https://doi.org/10.1016/j.bmc.2011.11.063