Computer-Aided Drug Design at UNAM

Epigenetic Target Profiler v1.0

Input page

The input page allows you to submit a query molecule either by writing/pasting the SMILES in the input text box, or by using the JSME molecular editor on the right for drawing/importing any molecular structure. To obtain the SMILES from a drawn structure, you should click on the "Get SMILES" button. Once the input text box is filled, clik on the "Predict Targets" button.

Results page

In the results page, the chemical structure of the query as submitted is displayed in the left box. The right box shows the chemical structure of the query as processed by the models (following the same preparation procedure as the training data).

A table shows the epigenetic targets for which the comopound is predicted to have an activity value lower than 10 micromolar in terms of IC50, EC50, Kd or Ki. Results are ranked by the reliability of the predictions (Q1 - Q4).

Predictions of the individual models for the 55 epigenetic targets can be downloaded as CSV file by clicking on the "Donwload CSV" button below the table.