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PHASE: a new engine for pharmacophore perception, 3D QSAR model development, and 3D database screening: 1. Methodology and preliminary results.

Steven L Dixon·Alexander M Smondyrev·Eric H Knoll·Shashidhar N Rao·David E Shaw·Richard A Friesner
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Abstract

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.

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Computer SimulationComputer-Aided DesignDatabases, ProteinDrug DesignDrug Evaluation, PreclinicalFolic Acid AntagonistsHumansIn Vitro TechniquesLigandsModels, MolecularProtein ConformationQuantitative Structure-Activity RelationshipSoftwareTetrahydrofolate DehydrogenaseJournal Article

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Steven L Dixon, Alexander M Smondyrev, Eric H Knoll, Shashidhar N Rao, David E Shaw, Richard A Friesner. 2006-11-24. PHASE: a new engine for pharmacophore perception, 3D QSAR model development, and 3D database screening: 1. Methodology and preliminary results.. https://doi.org/10.1007/s10822-006-9087-6

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