Statistical parameters

Partial Least Squares (PLS)

Partial Least Squares (PLS)

MolOptimiser utility

MolOptimiser utility

ISIDA Fragments

ISIDA Fragments

Machine learning methods

Machine learning methods

LIBRARY meta-learning

LIBRARY meta-learning

Random forest (Weka implementation)

Random forest (Weka implementation)

J48 decision tree (Weka implementation)

J48 decision tree (Weka implementation)