Industries · Pharma & life sciences
Pharma & life sciences
Written for
Discovery chemistry, structural biology and formulation science: long-acting injectables and excipients.
The decision
Which pocket to target before the assay campaign; which carrier or excipient to take to the bench.
How it is done today
Assay campaigns per target; formulation screens by trial and error.
When it goes wrong An assay campaign per target takes months; a failed formulation screen costs a bench quarter.
Applications
| Application | You give | You get | Status |
|---|---|---|---|
| Allosteric site prediction from the structure file Proof AUC 0.89; energetics within 1.4% · Read the case | A PDB or mmCIF file | A ranked residue list from structure alone | Live on quantum hardware |
| Formulation and excipient candidate ranking Proof Live with a formulation partner on long-acting injectables · Read the case | Candidate carriers or excipients | The ordering and the smallest difference between neighbours it resolves | Live on quantum hardware |
| Drug-candidate and fragment energetics | Candidate fragments or active spaces | Binding energetics, with the smallest difference it resolves stated | Ready · computed, hardware next |
| Protein–ligand interaction energetics | The complex | Interaction energetics, with the smallest difference it resolves stated | Ready · computed, hardware next |
| Clinical and hospital shift scheduling | Staff, shifts and rules | A rota | Deployed through the platform network |
| Medical-imaging classification | Labelled images | A classifier and its accuracy | Deployed through the platform network |
What changes for you
- A ranked site list from structure alone, with no assay data.
- Formulation candidates ranked before the bench.
- The scope is stated: it does not rank drug candidates, and on the public benchmark the current best method still leads.
First engagement
You send One structure file, PDB or mmCIF.
You get back The ranked sites. Two weeks.
Proof · Allosteric site prediction
Research result
AUC 0.89
on an independent biological benchmark, for allosteric sites read from the structure file alone; site energetics within 1.4% of reference
Baseline Exact reference energies; an independent biological benchmark set
Platform Quantum hardware plus simulation
Decision
Which pocket to target before the assay
What is modelled
Site energetics of the protein, from the structure file alone, with no assay data.
Operational outcome
- Ranked candidate sites before the assay
- Site energetics within 1.4% of reference
- Fewer assays on sites that will not bind
Problem size Whole-protein structure files · per-site energetics · Scope A site-prediction method; it does not rank drug candidates, and on the public benchmark the current best method still leads.
Benchmark
Published reference Peptides of 14–16 residues folded on 46–61 trapped-ion qubits reach the classical reference energy on some instances. arXiv:2604.26861
Merlin AUC 0.89 · site energetics within 1.4% of reference
Baseline Exact references; an independent biological benchmark
Further results in this industry
- On the independent public benchmark the current best method still leads; the result is a method result, ready for a pilot on client structures.
Case studies
Pharma · life sciencesQuantum hardware · Simulation
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.
Materials · chemicals, mobility, aerospace, pharmaQuantum hardware · Simulation
The same measurement that ranked four photoresist formulations in the right order on a quantum processor applies to battery and lightweight materials, airframe and propulsion materials, formulation additives and excipients: candidates ranked with the energy gap each ranking rests on, before synthesis.
Other industries
Semiconductors & advanced materials · Energy & utilities · Chemicals & process manufacturing · Mobility & automotive · Telecom · Finance · Security & critical infrastructure · Aerospace & sovereign programmes