Chemical Physics Letters, Vol.701, 137-146, 2018
Application of the Monte Carlo method for building up models for octanol-water partition coefficient of platinum complexes
Predictive model of logP for Pt(II) and Pt(IV) complexes built up with the Monte Carlo method using the CORAL software has been validated with six different splits into the training and validation sets. The improving of the predictive potential of models for six different splits has been obtained using so-called index of ideality of correlation. The suggested models give possibility to extract molecular features, which cause the increase or vice versa decrease of the logP. (C) 2018 Elsevier B.V. All rights reserved.
Keywords:QSPR;Octanol/water partition coefficient;Pt(II) and Pt(IV) complexes;Index of ideality of correlation;Monte Carlo method