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American Chemical Society, Journal of Chemical Information and Modeling, 6(47), p. 2366-2373, 2007

DOI: 10.1021/ci700223p

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Impact of Ligand Protonation on Virtual Screening against β-Secretase (BACE1)

Journal article published in 2007 by Tímea Polgár, Csaba Magyar, István Simon ORCID, György M. Keserü
This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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Abstract

Structure-based virtual screens were carried out against beta-secretase (BACE1) to investigate the impact of ligand protonation on screening efficacy. A comparative evaluation of the performance and its dependence on ligand protonation states docking by Surflex, eHiTS, GOLD, and FlexX-Pharm was performed. Virtual screening performed by FlexX-Pharm (EF(1%)=69) and Surflex (EF(1%)=58) provided the best efficiency. Screening protocols by FlexX-Pharm and GOLD were affected by ligand protonation, while performance of Surflex did not depend on ligand protonation.