Multivariate quantitative structure-activity relationships (QSAR

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J . Chem. If. Comput. Sci. 1983, 23, 6-13

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Multivariate Quantitative Structure-Activity Relationships (QSAR): Conditions for Their Applicability SVANTE WOLD*+ and WILLIAM J. DUNN III* Research Group for Chemometrics, Institute of Chemistry, Umeg University, S-901 87 Umeg, Sweden, and Department of Medicinal Chemistry, College of Pharmacy, University of Illinois at the Medical Center, Chicago, Illinois 60680 Received May 26, 1982 For a QSAR, as well as any other scientific model, to have predictive relevance, the number of estimated parameters (P)must be substantially smaller than the effective number of degrees of freedom (DOF) in the data. Conditions related to the rule P