QSAR Builder

Quantitative Structure-Activity Relationship (QSAR) models are statistical models relating chemical structures to observed biological activitiies. A model is defined in this tab as a pair of features (e.g., ECFP6 fingerprints) and a machine learning algoritm (e.g., Random Forest). A QSAR model can be built by selecting a dataset, feature set, and machine learning algorithm and pressing the "Build QSAR" button. Depending on numerous factors, modeling training can take a while.