title: Parallel screening and activity profiling with HIV protease inhibitor pharmacophore models.
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.
authors: Institute of Pharmacy, Computer Aided Molecular Design Group, University of Innsbruck, Innrain 52c and Center for Molecular Biosciences Innsbruck (CMBI), Peter-Mair-Strasse 1, A-6020 Innsbruck, Austria. theodora.steindl@uibk.ac.at
authors: Theodora M
authors: TM
authors: Steindl
authors: Daniela
authors: D
authors: Schuster
authors: Christian
authors: C
authors: Laggner
authors: Karen
authors: K
authors: Chuang
authors: Rémy D
authors: RD
authors: Hoffmann
authors: Thierry
authors: T
authors: Langer
mesh_terms: D019295:Computational Biology; D016333:HIV Protease / Q000737:chemistry* / Q000378:metabolism; D017320:HIV Protease Inhibitors / Q000737:chemistry*; D008958:Models, Molecular; D017434:Protein Structure, Tertiary
chemical_list: D017320:HIV Protease Inhibitors; D016333:HIV Protease