rewire.itbenchmarks
Dataset

PDBbind core v2016

Research readiness

These checks assess whether the evidence supports a reproducible investigation. A source-checked score alone does not meet these requirements.

Release 2026-09-29-06401fd5b220 · 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.
  • artifact hashes: verification is missing
  • join integrity: verification is missing
  • score semantics: verification is missing
  • metric replay: verification is missing

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.
  • artifact hashes: verification is missing
  • join integrity: verification is missing
  • score semantics: verification is missing
  • metric replay: verification is missing
  • annotations: verification is missing
  • dependence: verification is missing

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.
  • artifact hashes: verification is missing
  • join integrity: verification is missing
  • score semantics: verification is missing
  • recipe pinned: verification is missing
  • resource estimate: verification is missing

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.
  • artifact hashes: verification is missing
  • join integrity: verification is missing
  • score semantics: verification is missing
  • independent validation: verification is missing
  • overlap checked: verification is missing

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.

Read reviewed discrepancy investigations

Evaluation results

2 evaluations · 2 results. Different protocols are not a single leaderboard.

Filter evaluations

Applied filters: All linked evaluations

Exact evaluated configurations and original reported results
Tested configurationProtocol and datasetFindingEvidence and details
Configuration: DEELIGTask: Protein–ligand binding affinity prediction
Dataset: PDBbind core v2016
0.889 Pearson R
unitless · unknown

Uncertainty: Not reported

Coverage: Not reported scored / Not reported eligible

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

DEELIG: Protein–ligand binding affinity prediction

Source paper reports DEELIG on PDBbind core set.

Aggregation: Not reported

DEELIG: A Deep Learning Approach to Predict Protein-Ligand Binding Affinity · Table 2, DEELIG row, PDBbind v2016 column
Configuration: TOPBP (Complex)Task: Protein–ligand binding affinity prediction
Dataset: PDBbind core v2016
0.861 Pearson R
unitless · unknown

Uncertainty: Not reported

Coverage: Not reported scored / Not reported eligible

Result quoted from another source · Source checked
Methods, coverage and source

TOPBP (Complex): Protein–ligand binding affinity prediction

Source table compiles a previously published comparator; protocol equivalence is not established.

Aggregation: Not reported

DEELIG: A Deep Learning Approach to Predict Protein-Ligand Binding Affinity · Table 2, TOPBP (Complex) row, PDBbind v2016 column

Source checking is not independent reproduction. Release 2026-09-29-06401fd5b220.

Dataset and evaluation context

A dataset supplies biological observations. The evaluation protocol defines how those observations are split, used and scored.

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.

4 evidence rows matching the loaded filters

Claims, original sources and review scope · Release 2026-09-29-06401fd5b220
Property and statementOriginal source and locationReview and provenance
attributes.split
Not reported
Context-only references
DEELIG: A Deep Learning Approach to Predict Protein-Ligand Binding Affinity

Original source ↗

No field-specific location recorded

Version: PMC archival version PMC8274096.1
Retrieved: 2026-09-16T10:33:55.586Z

missing or unspecified

No individual claim review recorded

Audit details

Field: attributes.split

Source artifact SHA-256: 5a7620c18d0622561004e1e25b5cfaf7399e93df3547eeefdd4cf6d300bb8aba

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

Inspected artifact

attributes.version
v2016
Context-only references
DEELIG: A Deep Learning Approach to Predict Protein-Ligand Binding Affinity

Original source ↗

No field-specific location recorded

Version: PMC archival version PMC8274096.1
Retrieved: 2026-09-16T10:33:55.586Z

not individually reviewed

No individual claim review recorded

Audit details

Field: attributes.version

Source artifact SHA-256: 5a7620c18d0622561004e1e25b5cfaf7399e93df3547eeefdd4cf6d300bb8aba

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

Inspected artifact

description
No value recorded
Context-only references
DEELIG: A Deep Learning Approach to Predict Protein-Ligand Binding Affinity

Original source ↗

No field-specific location recorded

Version: PMC archival version PMC8274096.1
Retrieved: 2026-09-16T10:33:55.586Z

missing or unspecified

No individual claim review recorded

Audit details

Field: description

Source artifact SHA-256: 5a7620c18d0622561004e1e25b5cfaf7399e93df3547eeefdd4cf6d300bb8aba

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

Inspected artifact

name
PDBbind core v2016
Context-only references
DEELIG: A Deep Learning Approach to Predict Protein-Ligand Binding Affinity

Original source ↗

No field-specific location recorded

Version: PMC archival version PMC8274096.1
Retrieved: 2026-09-16T10:33:55.586Z

not individually reviewed

No individual claim review recorded

Audit details

Field: name

Source artifact SHA-256: 5a7620c18d0622561004e1e25b5cfaf7399e93df3547eeefdd4cf6d300bb8aba

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

Inspected artifact

Sources and history

View linked audit checks and correction history

Release 2026-09-29-06401fd5b220 · Record review: needs review

1 source records and release historyDownload this release
Technical metadata and extraction receipts

Stable ID: reported-dataset-327cfcdae0c937

areas
molecular-interactions
version
v2016
split
Not reported
missing metadata
split: not_reported_in_legacy_extract; accession: not_reported_in_legacy_extract
entity classification
review date: 2026-09-17; rationale: This record identifies a biological data collection or source-labelled evaluation cohort. Keep its dataset identity; split, assay, taxonomic level, candidate restrictions and comparison context remain attributes rather than automatically becoming new entity kinds.; source ids: deelig-2021; source locator: Methods: Novel data set; Data set refinement; model input construction; cached text lines 10–17, 41; task metric definitions and corresponding results table; matching task comparison table/ablation captions; ambiguities: None recorded
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