SMILES-based quantitative structure–property relationships for half-wave potential of N-benzylsalicylthioamides

• Quantitative models for half-wave potential (HWP) are suggested.
• HWP is important in the interactions of substance with biological systems.
• The molecular structure was represented by SMILES.
• Three random splits into the training and test sets were examined.
• The predictability of the approach is quite good for all three splits.

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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