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Czasopismo
2011 | 9 | 5 | 846-854
Tytuł artykułu

QSAR modeling of anxiolytic activity taking into account the presence of keto- and enol-tautomers by balance of correlations with ideal slopes

Treść / Zawartość
Warianty tytułu
Języki publikacji
EN
Abstrakty
EN
Optimal descriptors calculated with simplified molecular input line entry system (SMILES) have been examined as a tool for prediction of anxiolytic activity. Descriptors calculated with SMILES (a) of keto-isomers; (b) of enol-isomers; and (c) of both keto-isomers together with enol-isomers have been studied. Three approaches have been compared: 1. classic’ training-test’ system 2. balance of correlations and 3. balance of correlations with ideal slopes. The best statistical characteristics for the external validation set took place for optimal descriptors calculated with SMILES of both keto-form and enol-form (i.e., molecular structure was represented in the format: ’sMILES of keto-form. SMILES of enol-form’) by means of balance of correlations with ideal slopes. The predictive potential of this model was checked with three random splits. [...]
Wydawca

Czasopismo
Rocznik
Tom
9
Numer
5
Strony
846-854
Opis fizyczny
Daty
wydano
2011-10-01
online
2011-07-24
Twórcy
  • Institute of Pharmacological Researches “Mario Negri”, 20156, Milan, Italy
  • Institute of Pharmacological Researches “Mario Negri”, 20156, Milan, Italy, aatoropov@yahoo.com
  • Institute of Pharmacological Researches “Mario Negri”, 20156, Milan, Italy
  • Department of Electronics and Information, Polytechnical Institute of Milan, 20133, Milan, Italy
  • Interdisciplinary Nanotoxicity Center, Department of Civil and Environmental Engineering, Jackson State University, Jackson, MS, 39217-0510, USA
  • Interdisciplinary Nanotoxicity Center, Department of Chemistry and Biochemistry, Jackson State University, Jackson, MS, 39217, USA
Bibliografia
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Typ dokumentu
Bibliografia
Identyfikatory
Identyfikator YADDA
bwmeta1.element.-psjd-doi-10_2478_s11532-011-0064-0
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