Parallel screening and activity profiling with HIV protease inhibitor pharmacophore models

J Chem Inf Model. 2007 Mar-Apr;47(2):563-71. doi: 10.1021/ci600321m.

Abstract

Parallel Screening has been introduced as an in silico method to predict the potential biological activities of compounds by screening them with a multitude of pharmacophore models. This study presents an early application example employing a Pipeline Pilot-based screening platform for automatic large-scale virtual activity profiling. An extensive set of HIV protease inhibitor pharmacophore models was used to screen a selection of active and inactive compounds. Furthermore, we aimed to address the usually critically eyed point, whether it is possible in a parallel screening system to differentiate between similar molecules/molecules acting on closely related proteins, and therefore we incorporated a collection of other protease inhibitors including aspartic protease inhibitors. The results of the screening experiments show a clear trend toward most extensive retrieval of known active ligands, followed by the general protease inhibitors and lowest recovery of inactive compounds.

MeSH terms

  • Computational Biology
  • HIV Protease / chemistry*
  • HIV Protease / metabolism
  • HIV Protease Inhibitors / chemistry*
  • Models, Molecular*
  • Protein Structure, Tertiary

Substances

  • HIV Protease Inhibitors
  • HIV Protease