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Updated: May 9, 2026

Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates
Published on: February 15, 2016
SMILES-based quantitative structure-property relationships for half-wave potential of N-benzylsalicylthioamides
Karel Nesmerak1, Andrey A Toropov, Alla P Toropova
1Charles University in Prague, Faculty of Science, Department of Analytical Chemistry, Hlavova 8, 128 43 Prague 2, Czech Republic.
Abstract:
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.
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