Dryad allows scientists to quickly analyze their potential small molecules with the power of AI.
It also has powerful visual analysis features built in that enable drug discovery scientists to visually explore the results of model predictions and shortlist compounds that look promising.
In order to do this first click on the Analyze tab in the Dryad application which should look like this:
Now click on the ‘Add Compounds’ button on the bottom right of your screen which should bring up a screen like so:
Now you can drag and drop your list of small molecules into the area above or click on it to browse to the file on your local computer. It needs to be a CSV file with at least one column containing the SMILES string of the compound to be analyzed. Here is an example file:
Once you upload the CSV file you should be allowed to choose the column that contains. Select the column containing the SMILE strings in the CSV file you uploaded like so:
After you select the right column click on ‘Go Next’ to go to the next stage of the analyze workflow.
In this stage of the workflow you will be asked to choose from a list of pre-built AI models, in the example above we are choosing the BBB (Blood Brain Barrier) model. Drag and drop the model name over to the selected side on the right. You can click on the ‘x’ to remove the choice and start over if needed.
Once you are happy with your model selection click on ‘Go Next’ again. This time you will be presented with a preview of the analysis to be run on your uploaded compounds like so:
If everything looks good, go ahead and click the ‘Start Compound Analysis’ button to start the analysis. If everything goes right, you should be taken back to the analysis listing screen and a new row will appear that says ‘ready to analyze’ in green like so: