title: SMILES-based quantitative structure-property relationships for half-wave potential of N-benzylsalicylthioamides.
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.
authors.affiliation: Charles University in Prague, Faculty of Science, Department of Analytical Chemistry, Hlavova 8, 128 43 Prague 2, Czech Republic.
authors.forename: Karel
authors.initials: K
authors.lastname: Nesmerak
authors.forename: Andrey A
authors.initials: AA
authors.lastname: Toropov
authors.forename: Alla P
authors.initials: AP
authors.lastname: Toropova
authors.forename: Petra
authors.initials: P
authors.lastname: Kohoutova
authors.forename: Karel
authors.initials: K
authors.lastname: Waisser
mesh_terms: D015394:Molecular Structure; D009010:Monte Carlo Method; D021281:Quantitative Structure-Activity Relationship; D013854:Thioamides / Q000138:chemical synthesis / Q000737:chemistry / Q000494:pharmacology*
chemical_list: D013854:Thioamides
keywords: CORAL software; Half-wave potential; N-benzylsalicylthioamide; QSPR; SMILES