Use cases
Drug discovery software, and what four teams do with the answer
Four teams, four different reasons to screen a compound before it reaches a plate. The read-out is the same; what changes is the decision it feeds.
Medicinal chemist, 20 to 200 people
Biotech antibacterial program
Four hundred analogs on paper, plate capacity for twelve a month, and a program review in three weeks.
The run
- 01 Upload the series as an SDF and run it against ESKAPE.
- 02 Sort by how much of the panel each compound holds, then by confidence.
- 03 Read the attributed losses: the ones dying to efflux are a chemistry problem, the ones dying to a target mutation are a scaffold problem.
- 04 Take the top twelve to the plate and take the attribution to the review.
What comes out
A plate list with a written reason next to every inclusion and every exclusion.
- Usual plan
- Discovery
- Unit of work
- Compound times strain
- Status
- Prediction, research use only
Microbiology or assay lead
Discovery CRO
Client submissions arrive with no triage, so half the panel time goes on compounds that were never going to work on Gram-negatives.
The run
- 01 Screen the submission before quoting.
- 02 Quote a panel that matches the realistic activity range instead of a default set.
- 03 Send the client the predicted matrix alongside the quote so the scope conversation is about data.
- 04 Run the plate, then compare the measured result against the prediction for your own calibration.
What comes out
Fewer wasted wells, quotes that survive scrutiny, and a defensible reason to propose a different panel.
- Usual plan
- Program
- Unit of work
- Compound times strain
- Status
- Prediction, research use only
Principal investigator, small budget
Academic AMR lab
A handful of natural product or peptide leads, assay time that has to be applied for, and no informatics staff.
The run
- 01 Screen each lead against the panel that matches the grant question.
- 02 Use the analog lookup to find what has already been reported nearby, before writing the background section.
- 03 Take the two leads with the best predicted Gram-negative coverage into the assay application.
- 04 Cite the prediction as triage, never as a result.
What comes out
An application that shows the shortlist was reasoned, not arbitrary.
- Usual plan
- Lab
- Unit of work
- Compound times strain
- Status
- Prediction, research use only
Extract chemistry and dereplication
Natural product screening
Extract libraries are full of known actives rediscovered for the fifth time, and the cost of finding that out is a full assay.
The run
- 01 Screen the isolated structure as soon as it is elucidated.
- 02 Check the analog list: if the closest published neighbour is a known antibiotic class, that is your dereplication signal.
- 03 Prioritise the structures whose neighbourhood is genuinely empty, and accept that those come back at confidence one.
- 04 Send only those to the panel.
What comes out
Rediscovery caught at the structure, not at the plate.
- Usual plan
- Discovery
- Unit of work
- Compound times strain
- Status
- Prediction, research use only
For heads of discovery
The budget case, as arithmetic you can check
No invented numbers here. Put your own figures in the left column and the comparison holds or it does not.
One confirmatory MIC panel at a CRO
Hundreds of dollars, about a week of calendar time
The thing a screen is trying to avoid spending twice
Discovery plan
$499 a month, 2,000 screens
Less than one such panel per month
A series carried three months too long
Chemistry time, plate time, and a program slot
The failure a named mechanism is meant to prevent
A wrong prediction
One plate, caught immediately
Cheap, which is why the confidence level matters more than the number
Governance is usually the second question: SSO, roles, an audit log, a DPA, and a written commitment that submitted structures are never used to train anything. The security page has all of it in one table.
Reference reading for each case
- MRSA The Gram-positive benchmark
- Carbapenem resistance Where CRO panels get expensive
- Antimicrobial peptides Common in academic and natural product work
- High throughput screening Hit rates and the cost of a plate run
- Platform Panels, exports and the API
- FAQ Prediction versus measurement, and the rest
Start with the compound your team disagrees about
Run a screen on the homepage without an account. When the read-out is useful, create one and bring the rest of the series.
What you are agreeing to
- Your compounds stay yours
- Never used for model training
- Deletable on request
- No card required to run a screen