QSAR Builder

Quantitative Structure–Activity Relationship (QSAR) models relate chemical structures to observed biological activities. A model is defined by a feature set (e.g., ECFP6) and a learning algorithm (e.g., Random Forest). Select a dataset, features, and algorithm, then click Build QSAR. Training may take time. Performance metrics will appear below under Trained Models, and saved models are available in QSAR Predictor.

Please upload a dataset using Cheminformatics → Upload or Retrieve Dataset to build QSAR model(s).