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SMILES-based quantitative structure-property relationships for half-wave potential of N-benzylsalicylthioamides
K. Nesmerak, AA. Toropov, AP. Toropova, P. Kohoutova, K. Waisser,
Language English Country France
Document type Journal Article, Research Support, Non-U.S. Gov't
- MeSH
- Quantitative Structure-Activity Relationship * MeSH
- Monte Carlo Method MeSH
- Molecular Structure MeSH
- Thioamides chemical synthesis chemistry pharmacology MeSH
- Publication type
- Journal Article MeSH
- Research Support, Non-U.S. Gov't MeSH
Optimal descriptors calculated with Simplified Molecular Input Line Entry System (SMILES) notation have been used in quantitative structure-property relationships (QSPR) of half-wave potential of N-benzylsalicylthioamides. The QSPR developed is one-variable model based on the optimal descriptors calculated with the Monte Carlo method. The approach has been checked up with three random splits into the training and test sets. Mechanistic interpretations (structural alerts related to the half-wave potential) of the model are discussed.
References provided by Crossref.org
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