. . "Outliers detection in the statistical accuracy test of a stability constants prediction"@en . . . "Outliers detection in the statistical accuracy test of a stability constants prediction"@en . "US - Spojen\u00E9 st\u00E1ty americk\u00E9" . "Outliers detection in the statistical accuracy test of a stability constants prediction" . "RIV/00216305:26210/10:PU90745!RIV12-MSM-26210___" . "1"^^ . "pKa prediction, Dissociation constants, Outliers, Residuals, Goodness of fit, Williams graph"@en . "3"^^ . "Meloun, Milan" . "Kupka, Karel" . "0259-9791" . . "Outliers detection in the statistical accuracy test of a stability constants prediction" . "19"^^ . . . . . . . . "P(1M06047)" . "RIV/00216305:26210/10:PU90745" . "277743" . "[2C1B1ECF7A47]" . "The regression diagnostics algorithm REGDIA in S-Plus is introduced to examine the accuracy of pK a predicted with four programs: PALLAS, MARVIN, PERRIN and SYBYL. On basis of a statistical analysis of residuals, outlier diagnostics are proposed. Residual analysis of the ADSTAT program is based on examining goodness-of-fit via graphical diagnostics of 15 exploratory data analysis plots, such as bar plots, box-and-whisker plots, dot plots, midsum plots, symmetry plots, kurtosis plots, differential quantile plots, quantile-box plots, frequency polygons, histograms, quantile plots, quantile-quantile plots, rankit plots, scatter plots, and autocorrelation plots."@en . "2" . . . "26210" . "47" . "JOURNAL OF MATHEMATICAL CHEMISTRY" . . "The regression diagnostics algorithm REGDIA in S-Plus is introduced to examine the accuracy of pK a predicted with four programs: PALLAS, MARVIN, PERRIN and SYBYL. On basis of a statistical analysis of residuals, outlier diagnostics are proposed. Residual analysis of the ADSTAT program is based on examining goodness-of-fit via graphical diagnostics of 15 exploratory data analysis plots, such as bar plots, box-and-whisker plots, dot plots, midsum plots, symmetry plots, kurtosis plots, differential quantile plots, quantile-box plots, frequency polygons, histograms, quantile plots, quantile-quantile plots, rankit plots, scatter plots, and autocorrelation plots." . . . "Brodovsk\u00E1, Sylva" . .