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

Tímea Polgár, Csaba Magyar, István Simon, György M. Keserü

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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
Issue number6
Publication statusPublished - Nov 1 2007


ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)
  • Computer Science Applications
  • Library and Information Sciences

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