We are excited to announce the initial release of the ADMETox plugin that predicts ADMET (absorption, distribution, metabolism, excretion, and toxicity) properties for chemical structures.
The binary files of all the models have been obtained from the publicly accessible ADMETlab repository and are open-source.
With ADMETox, you can easily:
- obtain predictions for either a single structure and for the entire column;
- get a well-designed and easily navigable forms for every structure in your dataset;
- get a deeper understanding of what each of values mean with the help of our tooltips and color coding tools.
To evaluate predictions for a single molecule, click on it and expand the ADME/Tox pane in the Context Panel.
To calculate properties for the entire column, go to the top menu and select Chem | ADME/Tox | Calculations. The corresponding predictions will be added to the table as numerical columns, so you can visualize or filter them using the built-in tools.
To see detailed information on a structure in a well-formed and color-coded form, select Chem | ADME/Tox | Add form… from the top menu. The form gets updated as you move between rows.
With ADMETox, we believe that evaluating molecule properties has never been easier or more accessible. We hope this package will assist in advancing drug development and research efforts!