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Antibacterial

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.

Run a screen

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

  1. 01 Upload the series as an SDF and run it against ESKAPE.
  2. 02 Sort by how much of the panel each compound holds, then by confidence.
  3. 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.
  4. 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
Compound library screening software

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

  1. 01 Screen the submission before quoting.
  2. 02 Quote a panel that matches the realistic activity range instead of a default set.
  3. 03 Send the client the predicted matrix alongside the quote so the scope conversation is about data.
  4. 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
Antibacterial screening API

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

  1. 01 Screen each lead against the panel that matches the grant question.
  2. 02 Use the analog lookup to find what has already been reported nearby, before writing the background section.
  3. 03 Take the two leads with the best predicted Gram-negative coverage into the assay application.
  4. 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
Antimicrobial peptide prediction tool

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

  1. 01 Screen the isolated structure as soon as it is elucidated.
  2. 02 Check the analog list: if the closest published neighbor is a known antibiotic class, that is your dereplication signal.
  3. 03 Prioritize the structures whose neighborhood is genuinely empty, and accept that those come back at confidence one.
  4. 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
MIC prediction software

Cost per compound

What each team pays to screen one compound

One screen is one compound against the panel you choose. Divide the plan price by its monthly allowance and you get the number a budget holder actually compares with a plate: the cost of deciding whether a compound deserves one.

Lab

Academic AMR lab, 1 to 2 chemists

$0.60

per compound, billed monthly

Plan price
$149 a month
Screens a month
250
Largest batch
50 compounds
Billed yearly
$0.30 per compound

Discovery

Biotech antibacterial program

$0.25

per compound, billed monthly

Plan price
$499 a month
Screens a month
2,000
Largest batch
1,000 compounds
Billed yearly
$0.12 per compound

Program

Multi-program biotech or discovery CRO

$0.15

per compound, billed monthly

Plan price
$1,490 a month
Screens a month
10,000
Largest batch
10,000 compounds
Billed yearly
$0.07 per compound

The figures above assume the whole allowance gets used, which a team running a series every week does and an academic lab with three leads does not. That is why the academic case sits on Lab: the plan is sized to the question, not to the volume. The drug discovery software cost comparison puts these numbers next to what a modeling seat costs a year, and the antibacterial screening software pricing breakdown covers the rest of the category.

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.

See the tiers

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

Start with the compound your team disagrees about

Run a screen on the homepage without an account. When the read-out is useful, create your account and run the whole series.

Run a screen first

What you are agreeing to

  • Your compounds stay yours
  • Never used for model training
  • Deletable on request
  • No card needed to create your account

Screen your own compound.
No card required.