LAUSR

Binding mode prediction and MD/MMPBSA-based free energy ranking for agonists of REV-ERBα/NCoR

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1 Published in 2017 at "Journal of Computer-Aided Molecular Design"

DOI: 10.1007/s10822-017-0040-7

Abstract: The knowledge of the free energy of binding of small molecules to a macromolecular target is crucial in drug design as is the ability to predict the functional consequences of binding. We highlight how a… read more here.

Keywords: mode prediction; ncor; rev erb; binding mode ... See more keywords