About: Outliers detection in the statistical accuracy test of a pK(a) prediction

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	The regression diagnostics algorithm REGDIA in S-Plus is introduced to examine the accuracy of pKa 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. Outliers in pKa relate to molecules which are poorly characterized by the considered pKa program. Of the seven most efficient diagnostic plots (the Williams graph, Graph of predicted residuals, Pregibon graph, Gray L-R graph, The six statistical characteristics, Fexp, R2, R2P, MEP, AIC, and s in pKa units. The proposed accuracy test of the REGDIA program can also be extended to test other predicted values, as log P, log D, aqueous solubility or some physicochemical properties. The regression diagnostics algorithm REGDIA in S-Plus is introduced to examine the accuracy of pKa 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. Outliers in pKa relate to molecules which are poorly characterized by the considered pKa program. Of the seven most efficient diagnostic plots (the Williams graph, Graph of predicted residuals, Pregibon graph, Gray L-R graph, The six statistical characteristics, Fexp, R2, R2P, MEP, AIC, and s in pKa units. The proposed accuracy test of the REGDIA program can also be extended to test other predicted values, as log P, log D, aqueous solubility or some physicochemical properties. (en)
Title	Outliers detection in the statistical accuracy test of a pK(a) prediction Outliers detection in the statistical accuracy test of a pK(a) prediction (en)
skos:prefLabel	Outliers detection in the statistical accuracy test of a pK(a) prediction Outliers detection in the statistical accuracy test of a pK(a) prediction (en)
skos:notation	RIV/00216275:25310/10:39881457!RIV11-MZ0-25310___
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(NR9055), Z(MSM 253100002), Z(MSM0021627502)
http://linked.open...iv/cisloPeriodika	2
http://linked.open...vai/riv/dodaniDat	2011
http://linked.open...aciTvurceVysledku	Meloun, Milan
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Univerzita Pardubice / Fakulta chemicko-technologická
http://linked.open...dnocenehoVysledku	277742
http://linked.open...ai/riv/idVysledku	RIV/00216275:25310/10:39881457
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Williams graph; Goodness-of-fit; Residuals; Outliers; Dissociation constants; pKa prediction (en)
http://linked.open.../riv/klicoveSlovo	Goodness-of-fit Outliers Dissociation constants Residuals Williams graph pKa prediction
http://linked.open...odStatuVydavatele	NL - Nizozemsko
http://linked.open...ontrolniKodProRIV	[5568AC575E0B]
http://linked.open...i/riv/nazevZdroje	Journal of Mathematical Chemistry
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	3 (xsd:int)
http://linked.open...vavai/riv/projekt	Influence of smoking and its cessation on endocrine system
http://linked.open...UplatneniVysledku	2010
http://linked.open...v/svazekPeriodika	47
http://linked.open...iv/tvurceVysledku	Kupka, Karel Meloun, Milan Bordovská, Sylva
http://linked.open...ain/vavai/riv/wos	000273480100019
http://linked.open...n/vavai/riv/zamer	http://linked.opendata.cz/resource/domain/vavai/zamer/MSM%20253100002 Pokročilé analytické a separační metody a jejich aplikace v diagnostice a technologii živých a neživých materiálů
issn	0259-9791
number of pages	19 (xsd:int)
http://localhost/t...ganizacniJednotka	25310
is http://linked.open...avai/riv/vysledek of	Outliers detection in the statistical accuracy test of a pK(a) prediction Outliers detection in the statistical accuracy test of a pK(a) prediction Outliers detection in the statistical accuracy test of a pK(a) prediction

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