caa a22 4500 467939020 CHVBK 20180406153006.0 cr unu---uuuuu 170328e20061001xx s 000 0 eng 10.1007/s10822-006-9087-6 doi (NATIONALLICENCE)springer-10.1007/s10822-006-9087-6 PHASE: a new engine for pharmacophore perception, 3D QSAR model development, and 3D database screening: 1. Methodology and preliminary results [Elektronische Daten] [Steven Dixon, Alexander Smondyrev, Eric Knoll, Shashidhar Rao, David Shaw, Richard Friesner] Summary: We introduce PHASE, a highly flexible system for common pharmacophore identification and assessment, 3D QSAR model development, and 3D database creation and searching. The primary workflows and tasks supported by PHASE are described, and details of the underlying scientific methodologies are provided. Using results from previously published investigations, PHASE is compared directly to other ligand-based software for its ability to identify target pharmacophores, rationalize structure-activity data, and predict activities of external compounds. Springer Science+Business Media, LLC, 2006 Pharmacophore perception nationallicence 3D QSAR nationallicence 3D databases nationallicence Ligand-based design nationallicence Dixon Steven Schrödinger, Inc., 120 W. 45th St., 29th Floor, 10036, New York, NY, USA aut Smondyrev Alexander Schrödinger, Inc., 120 W. 45th St., 29th Floor, 10036, New York, NY, USA aut Knoll Eric Schrödinger, Inc., 120 W. 45th St., 29th Floor, 10036, New York, NY, USA aut Rao Shashidhar Schrödinger, Inc., 120 W. 45th St., 29th Floor, 10036, New York, NY, USA aut Shaw David Schrödinger, Inc., 120 W. 45th St., 29th Floor, 10036, New York, NY, USA aut Friesner Richard Schrödinger, Inc., 120 W. 45th St., 29th Floor, 10036, New York, NY, USA aut Journal of Computer-Aided Molecular Design Kluwer Academic Publishers 20/10-11(2006-10-01), 647-671 0920-654X 20:10-11<647 2006 20 10822 https://doi.org/10.1007/s10822-006-9087-6 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10822-006-9087-6 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Dixon Steven Schrödinger, Inc., 120 W. 45th St., 29th Floor, 10036, New York, NY, USA aut NATIONALLICENCE 700 1- Smondyrev Alexander Schrödinger, Inc., 120 W. 45th St., 29th Floor, 10036, New York, NY, USA aut NATIONALLICENCE 700 1- Knoll Eric Schrödinger, Inc., 120 W. 45th St., 29th Floor, 10036, New York, NY, USA aut NATIONALLICENCE 700 1- Rao Shashidhar Schrödinger, Inc., 120 W. 45th St., 29th Floor, 10036, New York, NY, USA aut NATIONALLICENCE 700 1- Shaw David Schrödinger, Inc., 120 W. 45th St., 29th Floor, 10036, New York, NY, USA aut NATIONALLICENCE 700 1- Friesner Richard Schrödinger, Inc., 120 W. 45th St., 29th Floor, 10036, New York, NY, USA aut NATIONALLICENCE 773 0- Journal of Computer-Aided Molecular Design Kluwer Academic Publishers 20/10-11(2006-10-01), 647-671 0920-654X 20:10-11<647 2006 20 10822 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer