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Number of results

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

Content

Title variants

Languages of publication

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
  • 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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