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

作者：Politi Aggeliki; Durdagi Serdar; Moutevelis Minakakis Panagiota; Kokotos George; Mavromoustakos Thomas^*

来源：Journal of Molecular Graphics and Modelling, 2010, 29(3): 425-435.

DOI：10.1016/j.jmgm.2010.08.003

• Renin-angiotensin system
• Drug design
• Molecular docking
• GoldScore
• ChemScore
• Glide IFD
• Renin inhibitors

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 pIC(50) 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.

• 出版日期2010-11