title: Public (Q)SAR Services, Integrated Modeling Environments, and Model Repositories on the Web: State of the Art and Perspectives for Future Development.
abstract: Thousands of (Quantitative) Structure-Activity Relationships (Q)SAR models have been described in peer-reviewed publications; however, this way of sharing seldom makes models available for the use by the research community outside of the developer's laboratory. Conversely, on-line models allow broad dissemination and application representing the most effective way of sharing the scientific knowledge. Approaches for sharing and providing on-line access to models range from web services created by individual users and laboratories to integrated modeling environments and model repositories. This emerging transition from the descriptive and informative, but "static", and for the most part, non-executable print format to interactive, transparent and functional delivery of "living" models is expected to have a transformative effect on modern experimental research in areas of scientific and regulatory use of (Q)SAR models.
authors: Institute of Structural Biology, Helmholtz Zentrum München -, German Research Center for Environmental Health (GmbH), Institute of Structural Biology, Ingolstädter Landstraße 1, D-, 85764, Neuherberg, Germany.|BigChem GmbH, Ingolstädter Landstraße 1, b. 60w, D-, 85764, Neuherberg, Germany.
authors: Igor V
authors: IV
authors: Tetko
authors: Institute of Chemistry, University of Tartu, Ravila 14A, Tartu, 50411, Estonia.
authors: Uko
authors: U
authors: Maran
authors: Laboratory for Molecular Modeling, Division of Chemical Biology and Medicinal Chemistry, UNC Eshelman School of Pharmacy, University of North Carolina, Chapel Hill, NC, 27599, USA.|Butlerov Institute of Chemistry, Kazan Federal University, Kremlyovskaya St. 18, 420008, Kazan, Russia.
authors: Alexander
authors: A
authors: Tropsha
mesh_terms: D016208:Databases, Factual; D020407:Internet; D008962:Models, Theoretical; D021281:Quantitative Structure-Activity Relationship
keywords: QSAR; QSPR; chemoinformatics; model repositories; on-line modeling environments; web-based models