Building Quantitative Structure-Activity Relationship Models Using Bayesian Additive Regression Trees.

Quantitative structure-activity relationship (QSAR) is a very commonly used technique for predicting the biological activity of a molecule using information contained in the molecular descriptors. The large number of compounds and descriptors and the sparseness of descriptors pose important challenges to traditional statistical methods and machine learning (ML) algorithms (such as random forest (RF)) used in this field. Recently, Bayesian Additive Regression Trees (BART), a flexible Bayesian nonparametric regression approach, has been demonstrated to be competitive with widely used ML approaches.