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Evaluation

Vina · Paper-specific Plinder-L95 stereochemistry assessment; Table 1 all entries · Plinder-L95

Paper-specific Plinder-L95 stereochemistry assessment; Table 1 all entries; Plinder-L95. Source checked, not independently reproduced.

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Release 2026-09-29-06401fd5b220 · Evidence verified: Not verified

Evidence incomplete

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  • metric replay: verification is missing

Verified: Not verified

Evidence incomplete

Investigate discrepancies

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  • annotations: verification is missing
  • dependence: verification is missing

Verified: Not verified

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Evaluation results

1 evaluation · 4 results. Different protocols are not a single leaderboard.

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Exact evaluated configurations and original reported results
Tested configurationProtocol and datasetFindingEvidence and details
Configuration: VinaProtocol: Paper-specific Plinder-L95 stereochemistry assessment; Table 1 all entries · Plinder-L95 · docking with ground-truth-centred search box
Dataset subset: Plinder-L95
100% chirality
percent · higher

Uncertainty: Not reported

Coverage: Not reported scored / Not reported eligible

Independent external evaluation · Source checked
Methods, coverage and source

Vina · Paper-specific Plinder-L95 stereochemistry assessment; Table 1 all entries · Plinder-L95

Paper-specific Plinder-L95 stereochemistry assessment; Table 1 all entries

Aggregation: percentage of molecules with consistent chirality

Improving Stereochemical Limitations in Protein–Ligand Complex Structure Prediction · Table 1 (XML tbl1); row Vina; column chirality; footnote a
Configuration: VinaProtocol: Paper-specific Plinder-L95 stereochemistry assessment; Table 1 all entries · Plinder-L95 · docking with ground-truth-centred search box
Dataset subset: Plinder-L95
0 angle_rmsd
degree · lower

Uncertainty: Not reported

Coverage: Not reported scored / Not reported eligible

Independent external evaluation · Source checked
Methods, coverage and source

Vina · Paper-specific Plinder-L95 stereochemistry assessment; Table 1 all entries · Plinder-L95

Paper-specific Plinder-L95 stereochemistry assessment; Table 1 all entries

Aggregation: unreported in Table 1 footnote

Improving Stereochemical Limitations in Protein–Ligand Complex Structure Prediction · Table 1 (XML tbl1); row Vina; column angle_rmsd; footnote a
Configuration: VinaProtocol: Paper-specific Plinder-L95 stereochemistry assessment; Table 1 all entries · Plinder-L95 · docking with ground-truth-centred search box
Dataset subset: Plinder-L95
0 bond_rmsd
angstrom · lower

Uncertainty: Not reported

Coverage: Not reported scored / Not reported eligible

Independent external evaluation · Source checked
Methods, coverage and source

Vina · Paper-specific Plinder-L95 stereochemistry assessment; Table 1 all entries · Plinder-L95

Paper-specific Plinder-L95 stereochemistry assessment; Table 1 all entries

Aggregation: median

Improving Stereochemical Limitations in Protein–Ligand Complex Structure Prediction · Table 1 (XML tbl1); row Vina; column bond_rmsd; footnote a
Configuration: VinaProtocol: Paper-specific Plinder-L95 stereochemistry assessment; Table 1 all entries · Plinder-L95 · docking with ground-truth-centred search box
Dataset subset: Plinder-L95
2.21 ligand_rmsd
angstrom · lower

Uncertainty: Not reported

Coverage: Not reported scored / Not reported eligible

Independent external evaluation · Source checked
Methods, coverage and source

Vina · Paper-specific Plinder-L95 stereochemistry assessment; Table 1 all entries · Plinder-L95

Paper-specific Plinder-L95 stereochemistry assessment; Table 1 all entries

Aggregation: median

Improving Stereochemical Limitations in Protein–Ligand Complex Structure Prediction · Table 1 (XML tbl1); row Vina; column ligand_rmsd; footnote a

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

Evaluation procedure

Paper-specific Plinder-L95 stereochemistry assessment; Table 1 all entries

Configuration
Vina
Protocol
Paper-specific Plinder-L95 stereochemistry assessment; Table 1 all entries · Plinder-L95 · docking with ground-truth-centred search box
Dataset subset
Plinder-L95
origin
Independent external evaluation
configuration
Not reported
protocol id
acquired-protocol-d4acaf69f73675e7a672
dataset version
ACS Omega 2025 version of record; PMC12658688 XML retrieved 2026-09-19
split
all entries (includes Before and After training cutoff subsets)
population
Plinder-L95
inputs
docking with ground-truth-centred search box
adaptation
unreported
aggregation
metric-specific; inspect each result

Metadata review: discovered. Unreported conditions prevent automatic comparisons.

Reproduction

Split
all entries (includes Before and After training cutoff subsets)
Adaptation
unreported
Scoring implementation
Not reported

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.

26 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.comparison.adaptation
unreported
Context-only references
Improving Stereochemical Limitations in Protein–Ligand Complex Structure Prediction

Original source ↗

Table 1 (XML tbl1); row Vina; column ligand_rmsd; footnote a

Version: version of record
Retrieved: 2026-09-16T10:41:16.555674+00:00

missing or unspecified

No individual claim review recorded

independent paper

Audit details

Field: attributes.comparison.adaptation

Source artifact SHA-256: 78a77b9a0ab8bfa371f5b9baef3f443f4590d6e71cf864d67e90e9ebdfa7fc1b

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

Inspected artifact

attributes.comparison.aggregation
metric-specific; inspect each result
Context-only references
Improving Stereochemical Limitations in Protein–Ligand Complex Structure Prediction

Original source ↗

Table 1 (XML tbl1); row Vina; column ligand_rmsd; footnote a

Version: version of record
Retrieved: 2026-09-16T10:41:16.555674+00:00

not individually reviewed

No individual claim review recorded

independent paper

Audit details

Field: attributes.comparison.aggregation

Source artifact SHA-256: 78a77b9a0ab8bfa371f5b9baef3f443f4590d6e71cf864d67e90e9ebdfa7fc1b

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

Inspected artifact

attributes.comparison.dataset_version
ACS Omega 2025 version of record; PMC12658688 XML retrieved 2026-09-19
Context-only references
Improving Stereochemical Limitations in Protein–Ligand Complex Structure Prediction

Original source ↗

Table 1 (XML tbl1); row Vina; column ligand_rmsd; footnote a

Version: version of record
Retrieved: 2026-09-16T10:41:16.555674+00:00

not individually reviewed

No individual claim review recorded

independent paper

Audit details

Field: attributes.comparison.dataset_version

Source artifact SHA-256: 78a77b9a0ab8bfa371f5b9baef3f443f4590d6e71cf864d67e90e9ebdfa7fc1b

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

Inspected artifact

attributes.comparison.inputs
docking with ground-truth-centred search box
Context-only references
Improving Stereochemical Limitations in Protein–Ligand Complex Structure Prediction

Original source ↗

Table 1 (XML tbl1); row Vina; column ligand_rmsd; footnote a

Version: version of record
Retrieved: 2026-09-16T10:41:16.555674+00:00

not individually reviewed

No individual claim review recorded

independent paper

Audit details

Field: attributes.comparison.inputs

Source artifact SHA-256: 78a77b9a0ab8bfa371f5b9baef3f443f4590d6e71cf864d67e90e9ebdfa7fc1b

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

Inspected artifact

attributes.comparison.population
Plinder-L95
Context-only references
Improving Stereochemical Limitations in Protein–Ligand Complex Structure Prediction

Original source ↗

Table 1 (XML tbl1); row Vina; column ligand_rmsd; footnote a

Version: version of record
Retrieved: 2026-09-16T10:41:16.555674+00:00

not individually reviewed

No individual claim review recorded

independent paper

Audit details

Field: attributes.comparison.population

Source artifact SHA-256: 78a77b9a0ab8bfa371f5b9baef3f443f4590d6e71cf864d67e90e9ebdfa7fc1b

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

Inspected artifact

attributes.comparison.protocol_id
acquired-protocol-d4acaf69f73675e7a672
Context-only references
Improving Stereochemical Limitations in Protein–Ligand Complex Structure Prediction

Original source ↗

Table 1 (XML tbl1); row Vina; column ligand_rmsd; footnote a

Version: version of record
Retrieved: 2026-09-16T10:41:16.555674+00:00

not individually reviewed

No individual claim review recorded

independent paper

Audit details

Field: attributes.comparison.protocol_id

Source artifact SHA-256: 78a77b9a0ab8bfa371f5b9baef3f443f4590d6e71cf864d67e90e9ebdfa7fc1b

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

Inspected artifact

attributes.comparison.split
all entries (includes Before and After training cutoff subsets)
Context-only references
Improving Stereochemical Limitations in Protein–Ligand Complex Structure Prediction

Original source ↗

Table 1 (XML tbl1); row Vina; column ligand_rmsd; footnote a

Version: version of record
Retrieved: 2026-09-16T10:41:16.555674+00:00

not individually reviewed

No individual claim review recorded

independent paper

Audit details

Field: attributes.comparison.split

Source artifact SHA-256: 78a77b9a0ab8bfa371f5b9baef3f443f4590d6e71cf864d67e90e9ebdfa7fc1b

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

Inspected artifact

attributes.conditions.checkpoint_hash
Not reported
Context-only references
Improving Stereochemical Limitations in Protein–Ligand Complex Structure Prediction

Original source ↗

Table 1 (XML tbl1); row Vina; column ligand_rmsd; footnote a

Version: version of record
Retrieved: 2026-09-16T10:41:16.555674+00:00

missing or unspecified

No individual claim review recorded

independent paper

Audit details

Field: attributes.conditions.checkpoint_hash

Source artifact SHA-256: 78a77b9a0ab8bfa371f5b9baef3f443f4590d6e71cf864d67e90e9ebdfa7fc1b

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

Inspected artifact

attributes.conditions.comparison_compatibility
mixed_input_information; descriptive source table only, no ranked fair-comparison claim
Context-only references
Improving Stereochemical Limitations in Protein–Ligand Complex Structure Prediction

Original source ↗

Table 1 (XML tbl1); row Vina; column ligand_rmsd; footnote a

Version: version of record
Retrieved: 2026-09-16T10:41:16.555674+00:00

not individually reviewed

No individual claim review recorded

independent paper

Audit details

Field: attributes.conditions.comparison_compatibility

Source artifact SHA-256: 78a77b9a0ab8bfa371f5b9baef3f443f4590d6e71cf864d67e90e9ebdfa7fc1b

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

Inspected artifact

attributes.conditions.dataset_size
6600
Context-only references
Improving Stereochemical Limitations in Protein–Ligand Complex Structure Prediction

Original source ↗

Table 1 (XML tbl1); row Vina; column ligand_rmsd; footnote a

Version: version of record
Retrieved: 2026-09-16T10:41:16.555674+00:00

not individually reviewed

No individual claim review recorded

independent paper

Audit details

Field: attributes.conditions.dataset_size

Source artifact SHA-256: 78a77b9a0ab8bfa371f5b9baef3f443f4590d6e71cf864d67e90e9ebdfa7fc1b

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: discovered

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

Stable ID: acquired-evaluation-f15257b79e88aa6259e0

origin
independent_paper
protocol
Paper-specific Plinder-L95 stereochemistry assessment; Table 1 all entries
source locator
Table 1 (XML tbl1); row Vina; column ligand_rmsd; footnote a
conditions
checkpoint hash: Not reported; comparison compatibility: mixed_input_information; descriptive source table only, no ranked fair-comparison claim; dataset size: 6600; eligible count: Not reported; input information: Vina receives ground-truth ligand-centred 30 angstrom cubic search box and exhaustiveness 16; neural co-folding methods receive shared MMSeqs2 v15 MSAs; input conditions differ.; model configuration: Boltz recycle=10, diffusion samples=5; AF3 and DiffDock default parameters; restraint variants as table condition.; plinder release: unextracted; restraint parameters: Not reported; scored count: Not reported; selection: monomer proteins; single nonpolymeric ligand with sp3-carbon chiral center; allowed elements C,N,O,F,P,S,Cl,Br,I; RDKit conformer generation; ligand Tanimoto clustering 0.95; training overlap: All-entry summary includes structures before 2021-09-30; do not label held-out generalization.
comparison
protocol id: acquired-protocol-d4acaf69f73675e7a672; dataset version: ACS Omega 2025 version of record; PMC12658688 XML retrieved 2026-09-19; split: all entries (includes Before and After training cutoff subsets); population: Plinder-L95; inputs: docking with ground-truth-centred search box; adaptation: unreported; aggregation: metric-specific; inspect each result
missing metadata
checkpoint revision: unreported; scored count: unreported
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