Reports #

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 #

pKa Predictor tested on an AstraZeneca set of strongest basic pKa values.

pKa predictor report

Solubility predictor #

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.

• Full logS report
• Filtered subset logS report

hERG predictor #

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.

hERG accuracy report