A new model for a large dataset on octanol/water partition coefficient (logP, 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.
- CORAL software
- Monte Carlo method
- Octanol/water partition coefficient
ASJC Scopus subject areas
- Chemical Engineering(all)
- Physical and Theoretical Chemistry
- Physics and Astronomy(all)