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QSAR Modeling: Where Have You Been? Where Are You Going To?

Artem CherkasovVancouver Prostate Centre, University of British Columbia, Vancouver, British Columbia, V6H3Z6, CanadaEugene MuratovDepartment of Molecular Structure and Cheminformatics, A. V. Bogatsky Physical-Chemical Institute, National Academy of Sciences of Ukraine, Odessa, 65080, UkraineDenis FourchesLaboratory for Molecular Modeling, UNC Eshelman School of Pharmacy, University of North Carolina, Chapel Hill, North Carolina 27599, United StatesAlexandre VarnekDepartment of Chemistry, L. Pasteur University of Strasbourg, Strasbourg, 67000, FranceIgor I. BaskinDepartment of Physics, Lomonosov Moscow State University, Moscow, 119991, RussiaM CroninSchool of Pharmacy and Biomolecular Sciences, Liverpool John Moores University, Liverpool L33AF, U.KJohn C. DeardenSchool of Pharmacy and Biomolecular Sciences, Liverpool John Moores University, Liverpool L33AF, U.KPaola GramaticaDepartment of Structural and Functional Biology, University of Insubria, Varese, 21100, ItalyYvonne C. MartinRoberto TodeschiniMilano Chemometrics and QSAR Research Group, University of Milano-Bicocca, Milan, 20126, ItalyViviana ConsonniMilano Chemometrics and QSAR Research Group, University of Milano-Bicocca, Milan, 20126, ItalyV. Е. Kuz’minDepartment of Molecular Structure and Cheminformatics, A. V. Bogatsky Physical-Chemical Institute, National Academy of Sciences of Ukraine, Odessa, 65080, UkraineRichard D. CramerRomualdo BenigniEnvironment and Health Department, Istituto Superiore di Sanità, Rome, 00161, ItalyChihae YangJames F. RathmanAltamira LLC, Columbus, Ohio 43235, United StatesLothar TerflothMolecular Networks GmbH, 91052 Erlangen, GermanyJohann GasteigerMolecular Networks GmbH, 91052 Erlangen, GermanyAnn RichardNational Center for Computational Toxicology, U.S. Environmental Protection Agency, Research Triangle Park, North Carolina 27519, United StatesAlexander TropshaLaboratory for Molecular Modeling, UNC Eshelman School of Pharmacy, University of North Carolina, Chapel Hill, North Carolina 27599, United States

2013en

ABI

Annotatsiya

Quantitative structure-activity relationship modeling is one of the major computational tools employed in medicinal chemistry. However, throughout its entire history it has drawn both praise and criticism concerning its reliability, limitations, successes, and failures. In this paper, we discuss (i) the development and evolution of QSAR; (ii) the current trends, unsolved problems, and pressing challenges; and (iii) several novel and emerging applications of QSAR modeling. Throughout this discussion, we provide guidelines for QSAR development, validation, and application, which are summarized in best practices for building rigorously validated and externally predictive QSAR models. We hope that this Perspective will help communications between computational and experimental chemists toward collaborative development and use of QSAR models. We also believe that the guidelines presented here will help journal editors and reviewers apply more stringent scientific standards to manuscripts reporting new QSAR studies, as well as encourage the use of high quality, validated QSARs for regulatory decision making.

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Identifikatorlar

DOI: 10.1021/jm4004285

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