rewirebio.iobenchmarks
Evaluation

Continued row with 1 sample(s): time per compound (Shen et al. 2025 Table 5)

Published result; transcribed, not reproduced.

Evaluation results

1 evaluation · 6 results. Different protocols are not a single leaderboard.

Protocol: Co-folding time per compound on five DEKOIS 2.0 targets (Shen et al. 2025 Table 5) · Dataset: DEKOIS 2.0 speed subset, five targets with 400 decoys each

Sorted by Runtime (Average total time per compound on one NVIDIA H100 80 GB, averaged over the five targets) (lower is better). The best value in each column is highlighted. Decimals are rounded for display; each value links to the printed value and its source.

Tested configurationRuntime (Average total time per compound on one NVIDIA H100 80 GB, averaged over the five targets)Runtime (Average total time per compound on one NVIDIA H100 80 GB, DEKOIS 2.0 target a2a)Runtime (Average total time per compound on one NVIDIA H100 80 GB, DEKOIS 2.0 target ar)Runtime (Average total time per compound on one NVIDIA H100 80 GB, DEKOIS 2.0 target cdk2)Runtime (Average total time per compound on one NVIDIA H100 80 GB, DEKOIS 2.0 target ctsk)Runtime (Average total time per compound on one NVIDIA H100 80 GB, DEKOIS 2.0 target hdac2)
Protenix, 1 sample, timed per compoundEvaluation12.420.19.4610.58.4913.4
All 6 result rows with coverage, uncertainty and sources
Filter evaluations

Applied filters: All linked evaluations

Exact evaluated configurations and original reported results
Tested configurationProtocol and datasetFindingEvidence and details
Configuration: Protenix, 1 sample, timed per compoundProtocol: Co-folding time per compound on five DEKOIS 2.0 targets (Shen et al. 2025 Table 5)
Dataset: DEKOIS 2.0 speed subset, five targets with 400 decoys each
20.1 Runtime (Average total time per compound on one NVIDIA H100 80 GB, DEKOIS 2.0 target a2a)
second · lower

Uncertainty: Not reported by the source: The source prints no interval or spread for this value

Coverage: Not reported scored / Not reported eligible

Author-reported evaluation · Source checked
Methods, coverage and source

Continued row with 1 sample(s): time per compound (Shen et al. 2025 Table 5)

hitdisc-20261022-protocol-shen-speed

Aggregation: Not reported

Shen et al. 2025, Chemical Science (Europe PMC full text) · Table 5, row '(row continued, sample count 1)' (Number of samples = 1), column 'a2a'
Configuration: Protenix, 1 sample, timed per compoundProtocol: Co-folding time per compound on five DEKOIS 2.0 targets (Shen et al. 2025 Table 5)
Dataset: DEKOIS 2.0 speed subset, five targets with 400 decoys each
9.46 Runtime (Average total time per compound on one NVIDIA H100 80 GB, DEKOIS 2.0 target ar)
second · lower

Uncertainty: Not reported by the source: The source prints no interval or spread for this value

Coverage: Not reported scored / Not reported eligible

Author-reported evaluation · Source checked
Methods, coverage and source

Continued row with 1 sample(s): time per compound (Shen et al. 2025 Table 5)

hitdisc-20261022-protocol-shen-speed

Aggregation: Not reported

Shen et al. 2025, Chemical Science (Europe PMC full text) · Table 5, row '(row continued, sample count 1)' (Number of samples = 1), column 'ar'
Configuration: Protenix, 1 sample, timed per compoundProtocol: Co-folding time per compound on five DEKOIS 2.0 targets (Shen et al. 2025 Table 5)
Dataset: DEKOIS 2.0 speed subset, five targets with 400 decoys each
12.4 Runtime (Average total time per compound on one NVIDIA H100 80 GB, averaged over the five targets)
second · lower

Uncertainty: Not reported by the source: The source prints no interval or spread for this value

Coverage: Not reported scored / Not reported eligible

Author-reported evaluation · Source checked
Methods, coverage and source

Continued row with 1 sample(s): time per compound (Shen et al. 2025 Table 5)

hitdisc-20261022-protocol-shen-speed

Aggregation: Not reported

Shen et al. 2025, Chemical Science (Europe PMC full text) · Table 5, row '(row continued, sample count 1)' (Number of samples = 1), column 'Average'
Configuration: Protenix, 1 sample, timed per compoundProtocol: Co-folding time per compound on five DEKOIS 2.0 targets (Shen et al. 2025 Table 5)
Dataset: DEKOIS 2.0 speed subset, five targets with 400 decoys each
10.5 Runtime (Average total time per compound on one NVIDIA H100 80 GB, DEKOIS 2.0 target cdk2)
second · lower

Uncertainty: Not reported by the source: The source prints no interval or spread for this value

Coverage: Not reported scored / Not reported eligible

Author-reported evaluation · Source checked
Methods, coverage and source

Continued row with 1 sample(s): time per compound (Shen et al. 2025 Table 5)

hitdisc-20261022-protocol-shen-speed

Aggregation: Not reported

Shen et al. 2025, Chemical Science (Europe PMC full text) · Table 5, row '(row continued, sample count 1)' (Number of samples = 1), column 'cdk2'
Configuration: Protenix, 1 sample, timed per compoundProtocol: Co-folding time per compound on five DEKOIS 2.0 targets (Shen et al. 2025 Table 5)
Dataset: DEKOIS 2.0 speed subset, five targets with 400 decoys each
8.49 Runtime (Average total time per compound on one NVIDIA H100 80 GB, DEKOIS 2.0 target ctsk)
second · lower

Uncertainty: Not reported by the source: The source prints no interval or spread for this value

Coverage: Not reported scored / Not reported eligible

Author-reported evaluation · Source checked
Methods, coverage and source

Continued row with 1 sample(s): time per compound (Shen et al. 2025 Table 5)

hitdisc-20261022-protocol-shen-speed

Aggregation: Not reported

Shen et al. 2025, Chemical Science (Europe PMC full text) · Table 5, row '(row continued, sample count 1)' (Number of samples = 1), column 'ctsk'
Configuration: Protenix, 1 sample, timed per compoundProtocol: Co-folding time per compound on five DEKOIS 2.0 targets (Shen et al. 2025 Table 5)
Dataset: DEKOIS 2.0 speed subset, five targets with 400 decoys each
13.4 Runtime (Average total time per compound on one NVIDIA H100 80 GB, DEKOIS 2.0 target hdac2)
second · lower

Uncertainty: Not reported by the source: The source prints no interval or spread for this value

Coverage: Not reported scored / Not reported eligible

Author-reported evaluation · Source checked
Methods, coverage and source

Continued row with 1 sample(s): time per compound (Shen et al. 2025 Table 5)

hitdisc-20261022-protocol-shen-speed

Aggregation: Not reported

Shen et al. 2025, Chemical Science (Europe PMC full text) · Table 5, row '(row continued, sample count 1)' (Number of samples = 1), column 'hdac2'

Source checking is not independent reproduction. Release 2026-10-22-1b7cf027e4f6.

Research readiness

0 of 4 readiness checks met. These checks assess whether the evidence supports a reproducible investigation; a source-checked score alone does not meet them.

Readiness checks, gaps and artifacts

Release 2026-10-22-1b7cf027e4f6 · Evidence verified: Not verified

Evidence incomplete

Replay metrics

Exact outcomes, predictions, identifiers and evaluator are connected.

Missing or unresolved evidence

  • No verified artifact manifest is linked to this exact record.
  • File checksums match the recorded files: not yet verified
  • Predictions are matched to the right samples: not yet verified
  • Score meaning and direction are confirmed: not yet verified
  • Metrics are recomputed from the saved predictions: not yet verified

Verified: Not verified

Evidence incomplete

Investigate discrepancies

Replay evidence includes annotations and an assessment of dependence. Unknown independence permits descriptive analysis only.

Missing or unresolved evidence

  • No verified artifact manifest is linked to this exact record.
  • File checksums match the recorded files: not yet verified
  • Predictions are matched to the right samples: not yet verified
  • Score meaning and direction are confirmed: not yet verified
  • Metrics are recomputed from the saved predictions: not yet verified
  • Sample annotations are recorded: not yet verified
  • Dependence between samples is assessed: not yet verified

Verified: Not verified

Evidence incomplete

Run locally

A pinned recipe describes the inputs, environment and resource requirements.

Missing or unresolved evidence

  • No verified artifact manifest is linked to this exact record.
  • File checksums match the recorded files: not yet verified
  • Predictions are matched to the right samples: not yet verified
  • Score meaning and direction are confirmed: not yet verified
  • A pinned run recipe exists: not yet verified
  • Compute requirements are estimated: not yet verified

Verified: Not verified

Evidence incomplete

Validate independently

Separate data and exposure records support an independent test.

Missing or unresolved evidence

  • No verified artifact manifest is linked to this exact record.
  • File checksums match the recorded files: not yet verified
  • Predictions are matched to the right samples: not yet verified
  • Score meaning and direction are confirmed: not yet verified
  • Independent validation data exist: not yet verified
  • Overlap with training data is checked: not yet verified

Verified: Not verified

Readiness describes the evidence in this release. Availability on your computer is checked separately when an investigation runs. Existing data exposure can prevent independent validation even when files are available.

Artifacts and reproduction

No verified artifact manifest is connected to this record yet. The gaps above identify what is needed before analysis can begin.

Evaluation procedure

Co-folding time per compound on five DEKOIS 2.0 targets (Shen et al. 2025 Table 5)

Configuration
Protenix, 1 sample, timed per compound
Protocol
Co-folding time per compound on five DEKOIS 2.0 targets (Shen et al. 2025 Table 5)
Dataset
DEKOIS 2.0 speed subset, five targets with 400 decoys each
origin
Author-reported evaluation
configuration
Not reported
protocol id
hitdisc-20261022-protocol-shen-speed
dataset version
DEKOIS 2.0 as distributed at http://www.dekois.com
split
Five representative targets with 400 randomly selected decoys each
population
Five DEKOIS 2.0 targets (a2a, ar, cdk2, ctsk, hdac2), 400 decoys per target
inputs
Pre-computed MSAs and ligand SMILES
adaptation
None; default or recommended settings
metric implementation
Total time for a target divided by its number of compounds
aggregation
Per target, and the average over the five targets
budget
One NVIDIA H100 with 80 GB of memory

Metadata review: source checked. Unreported conditions prevent automatic comparisons.

Reproduction

Split
Five representative targets with 400 randomly selected decoys each
Adaptation
None; default or recommended settings
Scoring implementation
Total time for a target divided by its number of compounds

No execution recipe has been verified for this exact configuration and evaluation. A benchmark's general instructions may use different inputs, splits or model settings.

Reproducing this published result requires matching its model configuration, data, split and scorer. Source checking or a successful smoke test does not establish score reproduction.

Evidence

Source checking verifies the cited claim or transcription. It does not establish independent reproduction.

Evidence table

Inspect claims, sources and review details

Trace each statement to its source and review. A context-only reference supports the record generally; it does not verify an individual field. Source checking does not reproduce an experiment.

One row per statement and cited source. Multiple citations are not independent evaluations. Shared locators are labelled explicitly.

19 evidence rows matching the loaded filters

Claims, original sources and review scope · Release 2026-10-22-1b7cf027e4f6
Property and statementOriginal source and locationReview and provenance
Comparison: adaptation
None; default or recommended settings
Context-only references
Shen et al. 2025, Chemical Science (Europe PMC full text)

Original source ↗

Table 5, row '(row continued, sample count 1)', column 'Number of samples' = 1

Version: PMC12704515 (Chem Sci, published 2025-12-11)
Retrieved: 2026-10-22T11:52:32Z

not individually reviewed

No individual claim review recorded

author reported

Audit details

Field: attributes.comparison.adaptation

Source artifact SHA-256: 11a4cee97057d9e72f9393024d22fdd169e3134f493367eee2f7869facf9ccf8

Hash scope: Hash scope not separately documented; inspect source record

Comparison: aggregation
Per target, and the average over the five targets
Context-only references
Shen et al. 2025, Chemical Science (Europe PMC full text)

Original source ↗

Table 5, row '(row continued, sample count 1)', column 'Number of samples' = 1

Version: PMC12704515 (Chem Sci, published 2025-12-11)
Retrieved: 2026-10-22T11:52:32Z

not individually reviewed

No individual claim review recorded

author reported

Audit details

Field: attributes.comparison.aggregation

Source artifact SHA-256: 11a4cee97057d9e72f9393024d22fdd169e3134f493367eee2f7869facf9ccf8

Hash scope: Hash scope not separately documented; inspect source record

Comparison: budget
One NVIDIA H100 with 80 GB of memory
Context-only references
Shen et al. 2025, Chemical Science (Europe PMC full text)

Original source ↗

Table 5, row '(row continued, sample count 1)', column 'Number of samples' = 1

Version: PMC12704515 (Chem Sci, published 2025-12-11)
Retrieved: 2026-10-22T11:52:32Z

not individually reviewed

No individual claim review recorded

author reported

Audit details

Field: attributes.comparison.budget

Source artifact SHA-256: 11a4cee97057d9e72f9393024d22fdd169e3134f493367eee2f7869facf9ccf8

Hash scope: Hash scope not separately documented; inspect source record

Comparison: dataset version
DEKOIS 2.0 as distributed at http://www.dekois.com
Context-only references
Shen et al. 2025, Chemical Science (Europe PMC full text)

Original source ↗

Table 5, row '(row continued, sample count 1)', column 'Number of samples' = 1

Version: PMC12704515 (Chem Sci, published 2025-12-11)
Retrieved: 2026-10-22T11:52:32Z

not individually reviewed

No individual claim review recorded

author reported

Audit details

Field: attributes.comparison.dataset_version

Source artifact SHA-256: 11a4cee97057d9e72f9393024d22fdd169e3134f493367eee2f7869facf9ccf8

Hash scope: Hash scope not separately documented; inspect source record

Comparison: inputs
Pre-computed MSAs and ligand SMILES
Context-only references
Shen et al. 2025, Chemical Science (Europe PMC full text)

Original source ↗

Table 5, row '(row continued, sample count 1)', column 'Number of samples' = 1

Version: PMC12704515 (Chem Sci, published 2025-12-11)
Retrieved: 2026-10-22T11:52:32Z

not individually reviewed

No individual claim review recorded

author reported

Audit details

Field: attributes.comparison.inputs

Source artifact SHA-256: 11a4cee97057d9e72f9393024d22fdd169e3134f493367eee2f7869facf9ccf8

Hash scope: Hash scope not separately documented; inspect source record

Comparison: metric implementation
Total time for a target divided by its number of compounds
Context-only references
Shen et al. 2025, Chemical Science (Europe PMC full text)

Original source ↗

Table 5, row '(row continued, sample count 1)', column 'Number of samples' = 1

Version: PMC12704515 (Chem Sci, published 2025-12-11)
Retrieved: 2026-10-22T11:52:32Z

not individually reviewed

No individual claim review recorded

author reported

Audit details

Field: attributes.comparison.metric_implementation

Source artifact SHA-256: 11a4cee97057d9e72f9393024d22fdd169e3134f493367eee2f7869facf9ccf8

Hash scope: Hash scope not separately documented; inspect source record

Comparison: population
Five DEKOIS 2.0 targets (a2a, ar, cdk2, ctsk, hdac2), 400 decoys per target
Context-only references
Shen et al. 2025, Chemical Science (Europe PMC full text)

Original source ↗

Table 5, row '(row continued, sample count 1)', column 'Number of samples' = 1

Version: PMC12704515 (Chem Sci, published 2025-12-11)
Retrieved: 2026-10-22T11:52:32Z

not individually reviewed

No individual claim review recorded

author reported

Audit details

Field: attributes.comparison.population

Source artifact SHA-256: 11a4cee97057d9e72f9393024d22fdd169e3134f493367eee2f7869facf9ccf8

Hash scope: Hash scope not separately documented; inspect source record

Comparison: protocol id
hitdisc-20261022-protocol-shen-speed
Context-only references
Shen et al. 2025, Chemical Science (Europe PMC full text)

Original source ↗

Table 5, row '(row continued, sample count 1)', column 'Number of samples' = 1

Version: PMC12704515 (Chem Sci, published 2025-12-11)
Retrieved: 2026-10-22T11:52:32Z

not individually reviewed

No individual claim review recorded

author reported

Audit details

Field: attributes.comparison.protocol_id

Source artifact SHA-256: 11a4cee97057d9e72f9393024d22fdd169e3134f493367eee2f7869facf9ccf8

Hash scope: Hash scope not separately documented; inspect source record

Comparison: split
Five representative targets with 400 randomly selected decoys each
Context-only references
Shen et al. 2025, Chemical Science (Europe PMC full text)

Original source ↗

Table 5, row '(row continued, sample count 1)', column 'Number of samples' = 1

Version: PMC12704515 (Chem Sci, published 2025-12-11)
Retrieved: 2026-10-22T11:52:32Z

not individually reviewed

No individual claim review recorded

author reported

Audit details

Field: attributes.comparison.split

Source artifact SHA-256: 11a4cee97057d9e72f9393024d22fdd169e3134f493367eee2f7869facf9ccf8

Hash scope: Hash scope not separately documented; inspect source record

Inference hardware
A single NVIDIA H100 with 80 GB of memory
Context-only references
Shen et al. 2025, Chemical Science (Europe PMC full text)

Original source ↗

Table 5, row '(row continued, sample count 1)', column 'Number of samples' = 1

Version: PMC12704515 (Chem Sci, published 2025-12-11)
Retrieved: 2026-10-22T11:52:32Z

not individually reviewed

No individual claim review recorded

author reported

Audit details

Field: attributes.inference_hardware

Source artifact SHA-256: 11a4cee97057d9e72f9393024d22fdd169e3134f493367eee2f7869facf9ccf8

Hash scope: Hash scope not separately documented; inspect source record

How to read the evidence

Sources and history

Release 2026-10-22-1b7cf027e4f6 · Record review: source checked

1 source record and release historyDownload this release (gzip)
Technical metadata and extraction receipts

Stable ID: hitdisc-20261022-eval-speed-speed-protenix-1

areas
molecular-interactions
contexts
research
origin
author_reported
protocol
hitdisc-20261022-protocol-shen-speed
comparison
protocol id: hitdisc-20261022-protocol-shen-speed; dataset version: DEKOIS 2.0 as distributed at http://www.dekois.com; split: Five representative targets with 400 randomly selected decoys each; population: Five DEKOIS 2.0 targets (a2a, ar, cdk2, ctsk, hdac2), 400 decoys per target; inputs: Pre-computed MSAs and ligand SMILES; adaptation: None; default or recommended settings; metric implementation: Total time for a target divided by its number of compounds; aggregation: Per target, and the average over the five targets; budget: One NVIDIA H100 with 80 GB of memory
source locator
Table 5, row '(row continued, sample count 1)', column 'Number of samples' = 1
review
method: scope-review; automated-source-review; reviewer: claude; reviewer note: Claude review agent, independent of the extraction agent; no human review claimed; date: 2026-10-22; method note: Read the record against the pinned sources and against docs/use-cases.md and docs/record-contract.md.; note: Record checked against the pinned source and the record contract. Transcription checked; not reproduced and not reviewed by a human scientist.; artifact sha256: 11a4cee97057d9e72f9393024d22fdd169e3134f493367eee2f7869facf9ccf8; retrieval url: https://www.ebi.ac.uk/europepmc/webservices/rest/PMC12704515/fullTextXML; receipt: data/omics/use-case-coverage-hitdisc-20261022/review.json
inference hardware
A single NVIDIA H100 with 80 GB of memory
retrospective
true
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