The decision on the table
Allosteric sites, the places away from the active site where a drug can still switch a protein, are usually found by assay campaigns that take months and are run on every target in turn.
Pharma · life sciences
Find where a protein can be drugged before the assay
Candidate allosteric sites read from a structure file alone, with the site model validated against exact references. A method result: no drug-ranking gain is claimed.
Headline result
Within 1.4% of exact
Input is a structure file; no assay data required
Measured on quantum hardwareClassical computation
What we did, with proprietary methods
We read the protein’s contact network as a coupled system and ranked residues by how strongly they carry the response, from a PDB or mmCIF structure alone. The site model was checked against exact references and against known biology.
What it was worth
Input is a structure file; no assay data required
A ranked list of candidate sites from structure alone
- Baseline
- An assay campaign per target
- Condition
- Input is a structure file; no assay data required
A site model you can check
- Baseline
- Pairwise contact models, which miss collective effects
- Condition
- The model agrees with its exact reference within 1.4%
What happened next
The site model passed its exact-reference check, within 1.4%. On the independent public benchmark it does not lead the current best method, so it ships as a method result, with no drug-ranking gain claimed.
Decision it enabled
A ranked list of candidate sites from structure alone
Instead of: An assay campaign per target
Verified by · Device result + simulation, checked against exact references.
How we know
- 01Collective-response model within 1.4% of exact at the validated size (quantum hardware plus simulation).
- 02Area under the curve up to 0.89 against known biology.
- 03On the independent public benchmark we do not lead the current best method; we state that plainly.
- 04Not claimed: a drug-ranking gain.
StatusMeasured on quantum hardwareClassical computationMeasured on quantum hardware and in simulation, validated against exact references. Method result only.
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