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J Mol Graph Model. 2010 Nov;29(3):425-35. doi: 10.1016/j.jmgm.2010.08.003. Epub 2010 Aug 27.

Development of accurate binding affinity predictions of novel renin inhibitors through molecular docking studies.

Author information

1
University of Athens, Department of Chemistry, Zographou 15771, Athens, Greece.

Abstract

In this study, an attempt was made to explore a possible correlation between different docking scoring functions (Glide InducedFit docking score and GOLD's GoldScore and ChemScore) and binding energy values of a set of renin inhibitors, using linear regression model. The renin inhibitors under study are characterized by known bound to the receptor crystal structures possessing a great variety of pharmacophore groups and a wide range of IC₅₀ values. Linear regression models were derived to relate the docking scoring function and pIC₅₀ values of renin inhibitors under study. The developed derived models are seeking to be helpful for the rational design of new, more potent renin inhibitors.

PMID:
20855222
DOI:
10.1016/j.jmgm.2010.08.003
[Indexed for MEDLINE]

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