Register the compounds in the attached SDF file into the Sapio CompoundParts registry.

Find all experiments in the Sapio ELN that synthesized batches of Aspirin. Compare all the experimental parameters including reagents, solvents and conditions to understand which ones produced the best yield. See if any one user is producing better yields than the others.

Look for any new compound submissions from any of my CMOs in my email and register the new ones in the CompoundPart registry – you can use the ‘dtag with assay’ field map to help you map the names and assay data into the records

Use Sapio Elain’s DeepChem agent to calculate the toxicity profile of the compounds in Sapio Experiment with ID 8839171. Produce an HTML report of the tox profile.

Find me all my project data in Sapio for the DTSM project – this will be compounds in the compounds parts registry that have a DTSM prefix in the name. Create a report on the SAR trends within this data specifically for the EGFR, PKCA and CDK2 assays. Assay data is on a scale of higher numbers are more active. Which are the best 10 diverse CDK2 selective compounds to take forward. Produce an HTML report summarizing the data, the SAR and the selected compounds to proceed

Use Sapio ELaiN to call its agent OpenEYE FASTRocs+ to find compounds that are 3D shape similar to the compound Gleevec that is in the table in experiment with experiment ID 9052299. Make sure that ELaiN uses the active 3D conformation of Gleevec which is in the CompoundPart record for that compound when it calls FastROCS.

The OpenEye job will run in the background. Wait until it finishes and then summarize the results which will be in a table in the experiment in an HTML report.  Focus on a comparison of the shape similarity vs the 2D similarity, and highlight the top 10 compound to follow up on, based on a high shape similarity but structural 2D dissimilarity to the competitor compound Gleevec.