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rdf:type
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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)
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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)
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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)
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skos:notation
| - RIV/00216275:25310/10:39881457!RIV11-MZ0-25310___
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http://linked.open...avai/riv/aktivita
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http://linked.open...avai/riv/aktivity
| - P(NR9055), Z(MSM 253100002), Z(MSM0021627502)
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http://linked.open...iv/cisloPeriodika
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http://linked.open...vai/riv/dodaniDat
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http://linked.open...aciTvurceVysledku
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http://linked.open.../riv/druhVysledku
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http://linked.open...iv/duvernostUdaju
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http://linked.open...titaPredkladatele
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http://linked.open...dnocenehoVysledku
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http://linked.open...ai/riv/idVysledku
| - RIV/00216275:25310/10:39881457
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http://linked.open...riv/jazykVysledku
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http://linked.open.../riv/klicovaSlova
| - Williams graph; Goodness-of-fit; Residuals; Outliers; Dissociation constants; pKa prediction (en)
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http://linked.open.../riv/klicoveSlovo
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http://linked.open...odStatuVydavatele
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http://linked.open...ontrolniKodProRIV
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http://linked.open...i/riv/nazevZdroje
| - Journal of Mathematical Chemistry
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http://linked.open...in/vavai/riv/obor
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http://linked.open...ichTvurcuVysledku
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http://linked.open...cetTvurcuVysledku
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http://linked.open...vavai/riv/projekt
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http://linked.open...UplatneniVysledku
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http://linked.open...v/svazekPeriodika
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http://linked.open...iv/tvurceVysledku
| - Kupka, Karel
- Meloun, Milan
- Bordovská, Sylva
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http://linked.open...ain/vavai/riv/wos
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http://linked.open...n/vavai/riv/zamer
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issn
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number of pages
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http://localhost/t...ganizacniJednotka
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