CORAL: Model for octanol/water partition coefficient

• SMILES are used as representation of the molecular structure for QSPR.
• QSPR for octanol/water partition coefficient is built up.
• The Monte Carlo method is used as a tool to build up the QSPR model.

A new model for a large dataset on octanol/water partition coefficient (log P, n = 10005) has been built with the CORAL software (http://www.insilico.eu/coral). The simplified molecular input-line entry system (SMILES) is used to represent the molecular structure. Building up the model includes three phases: (i) distribution of available data into the sub-training set (n = 2634), calibration set (n = 2528), test set (n = 2410), and validation set (n = 2433). No data on compounds distributed into the validation set is involved in building up model: these compounds are used solely to check up predictive potential of the built model. The statistical characteristics of the model for external validation set are the following: r2 = 0.89, s = 0.59. The mechanistic interpretation of the model is discussed.

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