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Journal
2011 | 9 | 5 | 846-854
Article title

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

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EN
Abstracts
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. [...]
Publisher

Journal
Year
Volume
9
Issue
5
Pages
846-854
Physical description
Dates
published
1 - 10 - 2011
online
24 - 7 - 2011
Contributors
  • 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
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Document Type
Publication order reference
Identifiers
YADDA identifier
bwmeta1.element.-psjd-doi-10_2478_s11532-011-0064-0
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