About: Recent Pprogress in the pKa Estimation of Druglike Molecules by the Nonlinear Regression of Multiwavelength Spectrophotometric pH-titration Data

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Description	Recent development in the computational diagnostic tools for the pKa estimation of druglike molecules carried out by the nonlinear regression of multiwavelength spectrophotometric pH-titration data are demonstrated on the protonation equilibria of silybin. Most indicesbased methods in the factor analysis of spectra predict the correct number of components even in the presence of a minor one or in cases of overlapping equilibria when the signal-to-error ratio SER is higher than 10. The Wernimont-Kankare procedure in the INDICES program performs a reliable determination of the instrumental standard deviation of the spectrophotometer used sinst(A) and correctly predicts the number of light-absorbing components present. It can also solve an ill-defined problem with severe colinearity in the data set, with very small changes in spectra and overlapping equilibria. The mixed dissociation constants of the drug silybin at ionic strength I = 0.03 and a temperature of 25oC were determined using two different pro Recent development in the computational diagnostic tools for the pKa estimation of druglike molecules carried out by the nonlinear regression of multiwavelength spectrophotometric pH-titration data are demonstrated on the protonation equilibria of silybin. Most indicesbased methods in the factor analysis of spectra predict the correct number of components even in the presence of a minor one or in cases of overlapping equilibria when the signal-to-error ratio SER is higher than 10. The Wernimont-Kankare procedure in the INDICES program performs a reliable determination of the instrumental standard deviation of the spectrophotometer used sinst(A) and correctly predicts the number of light-absorbing components present. It can also solve an ill-defined problem with severe colinearity in the data set, with very small changes in spectra and overlapping equilibria. The mixed dissociation constants of the drug silybin at ionic strength I = 0.03 and a temperature of 25oC were determined using two different pro (en) Jsou uvedeny nově zaváděné diagnostické počítačové pomůcky k odhadu pK léčiv při nelineární regresi pH spekter a demonstrovány na protonačních rovnováhách vícesytné kyseliny léčiva silybinu. I když většina metod faktorové analýzy k určení hodnosti absorbanční matice čili počtu světlo-absorbujících částic potřebuje hodnotu SER (signal k šumu přístroje) větší než 10, Wernimont-Kankareho metoda v programu INDICES bezpečně i zde určila počet částic rovnovážného systému. Disociační konstanty byly odhadnuty nelineární regresí spekter programem SQUAD a SPECFIT32. Věrohodnost odhadů disociačních konstant byla posuzována na základě testu těsnosti proložení vypočtených spekter experimentálními body, na základě dekonvoluce spekter a na základě faktorové analýzy. Nalezené hodnoty byly v dobré shodě s predikovanými hodnotami ze strukturního vzorce programy PALLAS a MARVIN. (cs)
Title	Recent Pprogress in the pKa Estimation of Druglike Molecules by the Nonlinear Regression of Multiwavelength Spectrophotometric pH-titration Data Recent Pprogress in the pKa Estimation of Druglike Molecules by the Nonlinear Regression of Multiwavelength Spectrophotometric pH-titration Data (en) Poslední vývoj metod odhadu pK léčiv nelineární regresí pH titračních spekter (cs)
skos:prefLabel	Recent Pprogress in the pKa Estimation of Druglike Molecules by the Nonlinear Regression of Multiwavelength Spectrophotometric pH-titration Data Recent Pprogress in the pKa Estimation of Druglike Molecules by the Nonlinear Regression of Multiwavelength Spectrophotometric pH-titration Data (en) Poslední vývoj metod odhadu pK léčiv nelineární regresí pH titračních spekter (cs)
skos:notation	RIV/00216275:25310/07:00006027!RIV08-MSM-25310___
http://linked.open.../vavai/riv/strany	11-12
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(NR9055), Z(MSM0021627502)
http://linked.open...iv/cisloPeriodika	1111
http://linked.open...vai/riv/dodaniDat	2008
http://linked.open...aciTvurceVysledku	Syrový, Tomáš 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	446631
http://linked.open...ai/riv/idVysledku	RIV/00216275:25310/07:00006027
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Spectrophotometric titration; dissociation constant; protonation; silybin; SPECFIT; SQUAD; INDICES; PALLAS; MARVIN (en)
http://linked.open.../riv/klicoveSlovo	INDICES PALLAS protonation SPECFIT SQUAD Spectrophotometric titration dissociation constant silybin MARVIN
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[30C9B8810F73]
http://linked.open...i/riv/nazevZdroje	Journal of Pharmaceutical Science
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	2 (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	2007
http://linked.open...v/svazekPeriodika	1111
http://linked.open...iv/tvurceVysledku	Meloun, Milan Vrána, Aleš Syrový, Tomáš
http://linked.open...n/vavai/riv/zamer	Pokročilé analytické a separační metody a jejich aplikace v diagnostice a technologii živých a neživých materiálů
issn	0022-3549
number of pages	12 (xsd:int)
http://localhost/t...ganizacniJednotka	25310
is http://linked.open...avai/riv/vysledek of	Recent Pprogress in the pKa Estimation of Druglike Molecules by the Nonlinear Regression of Multiwavelength Spectrophotometric pH-titration Data Recent Pprogress in the pKa Estimation of Druglike Molecules by the Nonlinear Regression of Multiwavelength Spectrophotometric pH-titration Data Recent Pprogress in the pKa Estimation of Druglike Molecules by the Nonlinear Regression of Multiwavelength Spectrophotometric pH-titration Data

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