Classification study of solvation free energies of organic molecules using machine learning techniques
N. S. Hari Narayana Moorthy, Sílvia A. Martins, Sérgio Filipe Sousa, Maria J. Ramos, Pedro Alexandrino Fernandes · RSC Advances · 2014
Classification models to predict the solvation free energies of organic molecules were developed using decision tree, random forest and support vector machine approaches and with MACCS fingerprints, MOE and PaDEL descriptors.