Inhibitor ranking through QM based chelation calculations for virtual screening of HIV-1 RNase H inhibition.

ABSTRACT: Quantum mechanical (QM) calculations have been used to predict the binding affinity of a set of ligands towards HIV-1 RT associated RNase H (RNH). The QM based chelation calculations show improved binding affinity prediction for the inhibitors compared to using an empirical scoring function. Furthermore, full protein fragment molecular orbital (FMO) calculations were conducted and subsequently analysed for individual residue stabilization/destabilization energy contributions to the overall binding affinity in order to better understand the true and false predictions. After a successful assessment of the methods based on the use of a training set of molecules, QM based chelation calculations were used as filter in virtual screening of compounds in the ZINC database. By this, we find, compar

SUBMITTER: Poongavanam V 

PROVIDER: S-EPMC4045755 | biostudies-literature | 2014

REPOSITORIES: biostudies-literature