Effect of pH and ligand charge state on BACE-1 fragment docking performance

Abstract

In this work we propose a protocol for estimating the effect of pH on the docking performance to BACE-1, which affords the charge state of the inhibitor as well as the protonation state of all ionisable residues in the protein at a given pH value. To the best of our knowledge, this is the first report of a protocol predicting the BACE-1 ligand docking poses… (More)
DOI: 10.1007/s10822-013-9653-7

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