We test the performance of our calculators on experimental datasets to ensure the quality of prediction. The result of these tests are available as performance reports.
pKa Predictor tested on an AstraZeneca set of strongest basic pKa values.
Solubility Predictor tested on the full and a filtered subset (multi-component, charged molecules and structures containing rare elements were eliminated) of the HongPing Zhao’s solubility dataset.
ChemAxon’s hERG Predictor can predict hERG pActivity values based on a model that was built on a wide variety of publicly available data sources.