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  • 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
http://linked.open...avai/riv/aktivity
  • P(NR9055), Z(MSM0021627502)
http://linked.open...iv/cisloPeriodika
  • 1111
http://linked.open...vai/riv/dodaniDat
http://linked.open...aciTvurceVysledku
http://linked.open.../riv/druhVysledku
http://linked.open...iv/duvernostUdaju
http://linked.open...titaPredkladatele
http://linked.open...dnocenehoVysledku
  • 446631
http://linked.open...ai/riv/idVysledku
  • RIV/00216275:25310/07:00006027
http://linked.open...riv/jazykVysledku
http://linked.open.../riv/klicovaSlova
  • Spectrophotometric titration; dissociation constant; protonation; silybin; SPECFIT; SQUAD; INDICES; PALLAS; MARVIN (en)
http://linked.open.../riv/klicoveSlovo
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
http://linked.open...ichTvurcuVysledku
http://linked.open...cetTvurcuVysledku
http://linked.open...vavai/riv/projekt
http://linked.open...UplatneniVysledku
http://linked.open...v/svazekPeriodika
  • 1111
http://linked.open...iv/tvurceVysledku
  • Meloun, Milan
  • Vrána, Aleš
  • Syrový, Tomáš
http://linked.open...n/vavai/riv/zamer
issn
  • 0022-3549
number of pages
http://localhost/t...ganizacniJednotka
  • 25310
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