title: The index of ideality of correlation: A criterion of predictability of QSAR models for skin permeability?
abstract: New criterion of the predictive potential of quantitative structure-property/activity relationships (QSPRs/QSARs) is suggested. This criterion is calculated with utilization of the correlation coefficient between experimental and calculated values of endpoint for the calibration set, with taking into account the positive and negative dispersions between experimental and calculated values. The utilization of this criterion improves the predictive potential of QSAR models of dermal permeability coefficient, logKp (cm/h).
authors.affiliation: IRCCS, Istituto di Ricerche Farmacologiche Mario Negri, Via La Masa 19, 20156 Milan, Italy. Electronic address: alla.toropova@marionegri.it.
authors.forename: Alla P
authors.initials: AP
authors.lastname: Toropova
authors.affiliation: IRCCS, Istituto di Ricerche Farmacologiche Mario Negri, Via La Masa 19, 20156 Milan, Italy.
authors.forename: Andrey A
authors.initials: AA
authors.lastname: Toropov
mesh_terms: D006801:Humans; D009010:Monte Carlo Method; D010539:Permeability; D021281:Quantitative Structure-Activity Relationship; D012869:Skin Absorption; D012984:Software
keywords: CORAL software; Human skin permeability; Index of ideality of correlation; Monte Carlo method; Predictive potential; QSAR