ChemAxon Calculators Team

Welcome to the ChemAxon Calculators Team’s page! On this page you can find collected links related to the Calculator Plugins, the product developed by our team.

Our new projects

The following links provide information about our new projects related to the Calculators.

Trainer Engine

The Trainer Engine is our new tool for creating training models and using them for physico-chemical property prediction. For details follow the user guide.

Playground project

Playground is is our new web application to access the ChemAxon Calculators in an interactive and easy-to-use way. Take a look at the following pages for more information:

• User guide
• Demo page

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. See the details of our hERG model below:

• User guide

Older demo pages

These pages allow you to try our calculators and their different features. You can

• go to one of our old demo pages and try the basic functionalities of our most popular predictors.
• try our Solubility Trainer UI prototype for training our basic predictor models using your experimental datasets.

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 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
• Our tautomerization models behind the JChem search tested on an in-house library.

Publications

We collected some materials related to the ChemAxon Calculators here that might be interesting for you:

• blogpost: How do predicted pKa and solubility values compare to reality?