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

J Chem Inf Model. 2007 Nov-Dec;47(6):2366-73. doi: 10.1021/ci700223p. Epub 2007 Oct 18.

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.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Algorithms
  • Amyloid Precursor Protein Secretases / chemistry*
  • Amyloid Precursor Protein Secretases / metabolism*
  • Aspartic Acid Endopeptidases / chemistry*
  • Aspartic Acid Endopeptidases / metabolism*
  • Binding Sites
  • Crystallography, X-Ray
  • Drug Evaluation, Preclinical
  • Ligands
  • Models, Molecular
  • Protein Structure, Tertiary
  • Protons*
  • Software

Substances

  • Ligands
  • Protons
  • Amyloid Precursor Protein Secretases
  • Aspartic Acid Endopeptidases