Impact of ligand protonation on virtual screening against β-secretase (BACE1)

Tímea Polgár, C. Magyar, I. Simon, György M. Keserü

Research output: Contribution to journalArticle

38 Citations (Scopus)

Abstract

Structure-based virtual screens were carried out against β-secretase (BACE1) to investigate me 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.

Original languageEnglish
Pages (from-to)2366-2373
Number of pages8
JournalJournal of Chemical Information and Modeling
Volume47
Issue number6
DOIs
Publication statusPublished - Nov 2007

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Amyloid Precursor Protein Secretases
Protonation
Screening
Ligands
Peptide Elongation Factor 1
performance
efficiency
evaluation

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Theory and Mathematics
  • Computer Science Applications
  • Information Systems

Cite this

Impact of ligand protonation on virtual screening against β-secretase (BACE1). / Polgár, Tímea; Magyar, C.; Simon, I.; Keserü, György M.

In: Journal of Chemical Information and Modeling, Vol. 47, No. 6, 11.2007, p. 2366-2373.

Research output: Contribution to journalArticle

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