caa a22 4500 467938814 CHVBK 20180406153006.0 cr unu---uuuuu 170328e20061201xx s 000 0 eng 10.1007/s10822-006-9066-y doi (NATIONALLICENCE)springer-10.1007/s10822-006-9066-y High-throughput structure-based pharmacophore modelling as a basis for successful parallel virtual screening [Elektronische Daten] [Theodora Steindl, Daniela Schuster, Gerhard Wolber, Christian Laggner, Thierry Langer] In order to assess bioactivity profiles for small organic molecules we propose to use parallel pharmacophore-based virtual screening. Our aim is to provide a fast, reliable and scalable system that allows for rapid in silico activity profile prediction of virtual molecules. In this proof of principle study, carried out with the new structure-based pharmacophore modelling tool LigandScout and the high-performance database mining platform Catalyst, we present a model work for the application of parallel pharmacophore-based virtual screening on a set of 50 structure-based pharmacophore models built for various viral targets and 100 antiviral compounds. The latter were screened against all pharmacophore models in order to determine if their known biological targets could be correctly predicted via an enrichment of corresponding pharmacophores matching these ligands. The results demonstrate that the desired enrichment, i.e. a successful activity profiling, was achieved for approximately 90% of all input molecules. Additionally, we discuss descriptors for output validation, as well as various aspects influencing the analysis of the obtained activity profiles, and the effect of the searching mode utilized for screening. The results of the study presented here clearly indicate that pharmacophore-based parallel screening comprises a reliable in silico method to predict the potential biological activities of a compound or a compound library by screening it against a series of pharmacophore queries. Springer Science+Business Media B.V., 2006 Bioactivity profiling nationallicence Virtual screening nationallicence Pharmacophore modelling nationallicence LigandScout nationallicence Structure-based pharmacophores nationallicence Database mining nationallicence Parallel screening nationallicence Steindl Theodora Inte:Ligand GmbH, Clemens Maria Hofbauer-Gasse 6, 2344, Maria Enzersdorf, Austria aut Schuster Daniela Institute of Pharmacy, Computer Aided Molecular Design Group, and Centre of Molecular Biosciences, University of Innsbruck, Innrain 52c, 6020, Innsbruck, Austria aut Wolber Gerhard Inte:Ligand GmbH, Clemens Maria Hofbauer-Gasse 6, 2344, Maria Enzersdorf, Austria aut Laggner Christian Institute of Pharmacy, Computer Aided Molecular Design Group, and Centre of Molecular Biosciences, University of Innsbruck, Innrain 52c, 6020, Innsbruck, Austria aut Langer Thierry Inte:Ligand GmbH, Clemens Maria Hofbauer-Gasse 6, 2344, Maria Enzersdorf, Austria aut Journal of Computer-Aided Molecular Design Kluwer Academic Publishers 20/12(2006-12-01), 703-715 0920-654X 20:12<703 2006 20 10822 https://doi.org/10.1007/s10822-006-9066-y text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10822-006-9066-y text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Steindl Theodora Inte:Ligand GmbH, Clemens Maria Hofbauer-Gasse 6, 2344, Maria Enzersdorf, Austria aut NATIONALLICENCE 700 1- Schuster Daniela Institute of Pharmacy, Computer Aided Molecular Design Group, and Centre of Molecular Biosciences, University of Innsbruck, Innrain 52c, 6020, Innsbruck, Austria aut NATIONALLICENCE 700 1- Wolber Gerhard Inte:Ligand GmbH, Clemens Maria Hofbauer-Gasse 6, 2344, Maria Enzersdorf, Austria aut NATIONALLICENCE 700 1- Laggner Christian Institute of Pharmacy, Computer Aided Molecular Design Group, and Centre of Molecular Biosciences, University of Innsbruck, Innrain 52c, 6020, Innsbruck, Austria aut NATIONALLICENCE 700 1- Langer Thierry Inte:Ligand GmbH, Clemens Maria Hofbauer-Gasse 6, 2344, Maria Enzersdorf, Austria aut NATIONALLICENCE 773 0- Journal of Computer-Aided Molecular Design Kluwer Academic Publishers 20/12(2006-12-01), 703-715 0920-654X 20:12<703 2006 20 10822 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer