SMILES-based QSPR model for half-wave potentials of 1-phenyl-5-benzyl-sulfanyltetrazoles using CORAL
2012
Abstrakt
The CORAL software (http://www.insilico.eu/coral) was used to build up the SMILES-based quantitative structure-property relationship (QSPR) for half-wave potential of 1-phenyl-5-benzyl-sulfanyltetrazoles. The QSPR developed is one-variable model based on the optimal descriptors calculated with the Monte Carlo method.
The approach has been checked with three random splits into the training and test sets. Mechanistic interpretations (structural alerts related to the endpoint) of the model are discussed.