Benchmark result
Results for the agreed compounds, assessed against the metrics set at the start.
Services · Benchmark studies
Test the physics on your own series.
A paid benchmark is a bounded free energy and structural study on compounds you already know. We agree the scientific question and the metrics first, then test what the methods can resolve on your program.
01 Buyer fit
A live series and a decision that matters.
A benchmark is for a discovery team that wants evidence on its own chemistry before putting a method into production.
- You have a molecular system and compounds with reference data.
- You need to rank molecules, explain a series or resolve a structural question.
- Your scientists can judge the result and decide what should happen next.
- You want a defined study rather than an open consulting brief.
The scope stays with one series and one agreed scientific question. It is usually completed in four to six weeks.
02 Study shape
Decide the test before computation begins.
Scope, inputs and evaluation are explicit, so the result can support a real program decision.
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Frame the question
We agree the compounds, available structures, experimental references, methods and metrics that will be used to assess the study.
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Run the bounded study
Free energy calculations and structural analysis are run for the agreed scope. Software versions, inputs, parameters and outputs are recorded as part of the study.
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Review the evidence
We assess the result against the agreed metrics and show where the evidence is useful, where it is uncertain and what it means for the next molecular decision.
03 Deliverables
The result and the record behind it.
Structural analysis
Structures and scientific interpretation relevant to the question being tested.
Calculation record
The software versions, inputs, parameters and outputs used in the study.
Next decision
A recommendation on whether the evidence supports moving the program into production use.
04 After the benchmark
Move one program into production.
If the evidence supports it, the next step is one Active Program in PlayMolecule® AI. That is one live discovery program with its own molecules, structures, workflows, datasets and analysis workspace.
The team uses the methods on live decisions, then expands across more workflows, scientists or programs after adoption. Scientific support is available during the benchmark and activation. Your team retains the scientific judgement and control of each program decision.
If the benchmark supports production use, the study fee can be credited against a licence signed within six months.
See the path into production05 Procurement
Use an established vendor process.
Acellera is a registered provider on Scientist.com and Science Exchange. Organisations that buy research through either marketplace can procure a benchmark through their existing process.
Start with your series
What decision do you need the physics to improve?
Tell us about the system, the compounds and the evidence you already have. We will determine whether a bounded benchmark is a useful next step.
Benchmark your series