Model type
Study-specific predictive method; this record is the paper-specific evaluated configuration.
Configuration
Single best solver
The single-best-solver baseline selects one docking algorithm for every instance in a fixed benchmark.
Sources
Molecular embedding-based algorithm selection in protein-ligand docking · Introduction (paragraph 2); Introduction (paragraph 3)How it worksEvaluated procedure (conceptual)
Conceptual input–method–output guide. Check the procedure text and linked evaluation for fitted components, additional inputs and exact settings.
Sources
Molecular embedding-based algorithm selection in protein-ligand docking · Materials and methods/Scoring function/Physicochemical plausibility (paragraph 2); Materials and methods/Datasets and preprocessing/Extra benchmarks (paragraph 3)At a glance
Biological inputs
A fixed candidate-solver set and the benchmark’s solver-selection data
Sources
Molecular embedding-based algorithm selection in protein-ligand docking · Introduction (paragraph 3); Introduction (paragraph 2)Outputs
One constant algorithm choice
Sources
Molecular embedding-based algorithm selection in protein-ligand docking · Materials and methods/Scoring function/Physicochemical plausibility (paragraph 2); Materials and methods/Experimental setup/Reporting protocol (paragraph 2)limited source coverage · Automated source review, 2026-09-16. All specifications and missing details
Evaluations and results
Release 2026-09-17-d277315f7d76 · 1 evaluation · 1 metric row. Different protocols are not a single leaderboard.
| Metric and finding | Coverage and uncertainty | Evidence |
|---|---|---|
| Single best solver: Physically valid protein–ligand pose selection Configuration: Single best solverTask: Physically valid protein–ligand pose selectionDataset: PoseBusters Single best solver baseline under the same averaged five-fold selection test. Independent external evaluation · Evaluation metadata: needs review | ||
| 34.34 RMSD ≤1 Å and PB-valid success Unit: % · Direction: unknown | Uncertainty: not reported in legacy extract Scored: Not reported · Eligible: Not reported | source checkedMolecular embedding-based algorithm selection in protein-ligand docking · Table 3, PoseBusters / Mixed / AutoDock row, SBS success column Source checking is not independent reproduction. |
How it works
How the evaluated method works
Choose the algorithm with the best aggregate performance in the protocol’s selection data, then use that same solver on all evaluated cases.
Sources
Molecular embedding-based algorithm selection in protein-ligand docking · Materials and methods/Scoring function/Physicochemical plausibility (paragraph 2); Materials and methods/Datasets and preprocessing/Extra benchmarks (paragraph 3)What was evaluated
The linked evaluation record identifies Single best solver: Physically valid protein–ligand pose selection. Its dataset, split, adaptation and evidence origin remain attached to the reported results.
Sources
Molecular embedding-based algorithm selection in protein-ligand docking · The named evaluation’s methods and comparison table; exact preserved evaluation IDs: evaluation-lit-b3-045Strengths and limitations
Strengths and considerations
- Measures whether per-instance selection improves over one consistently chosen solver.
Sources
Molecular embedding-based algorithm selection in protein-ligand docking · Introduction (paragraph 2); Materials and methods/Experimental setup/Reporting protocol (paragraph 2)
Limitations and conditions
- The identity of the winning solver depends on the benchmark and protocol; it is not a universal best docking method.
Sources
Molecular embedding-based algorithm selection in protein-ligand docking · Materials and methods/Experimental setup/Reporting protocol (paragraph 1); Introduction (paragraph 3)
Profile review details
Primary full text and the available official implementation/model documentation were inspected. Explanatory claims are source-backed; unresolved exact-configuration metadata is labelled explicitly. This is automated review, not a human review or independent benchmark reproduction.
Stable record: reported-model-028e4bb9baa074Specifications
Inputs, training, access and other details
Explanatory profile: limited source coverage · Automated source review, 2026-09-16. Review applies to the cited claims; unresolved fields are listed below. Numerical results retain their own review status.
| Property | Description and evidence |
|---|---|
| Model type | Study-specific predictive method; this record is the paper-specific evaluated configuration.SourcesMolecular embedding-based algorithm selection in protein-ligand docking · Materials and methods/Scoring function/Physicochemical plausibility (paragraph 2); Materials and methods/Datasets and preprocessing/Extra benchmarks (paragraph 3) |
| Architecture / procedure | Choose the algorithm with the best aggregate performance in the protocol’s selection data, then use that same solver on all evaluated cases.SourcesMolecular embedding-based algorithm selection in protein-ligand docking · Materials and methods/Scoring function/Physicochemical plausibility (paragraph 2); Materials and methods/Datasets and preprocessing/Extra benchmarks (paragraph 3) |
| Biological inputs | A fixed candidate-solver set and the benchmark’s solver-selection dataSourcesMolecular embedding-based algorithm selection in protein-ligand docking · Introduction (paragraph 3); Introduction (paragraph 2) |
| Outputs | One constant algorithm choiceSourcesMolecular embedding-based algorithm selection in protein-ligand docking · Materials and methods/Scoring function/Physicochemical plausibility (paragraph 2); Materials and methods/Experimental setup/Reporting protocol (paragraph 2) |
| Parameters | Not applicable: this is a selection reference, not a neural model. · Not applicableSourcesMolecular embedding-based algorithm selection in protein-ligand docking · Materials and methods/Datasets and preprocessing/Dataset (paragraph 2); Results/Benchmark performance/In-domain learning (paragraph 2) |
| Known versions / configuration | Single best solver is the comparison-table label; that label does not specify an immutable weight revision. · Not reported in inspected sourcesSourcesMolecular embedding-based algorithm selection in protein-ligand docking · Model identification in the comparison table and corresponding Methods; immutable checkpoint revision is not supplied by the table label. |
| Training data / fitting | Select one solver using aggregate training-set performance, then reuse it across test instances; the policy does not train a molecular representation.SourcesMolecular embedding-based algorithm selection in protein-ligand docking · Materials and methods/Datasets and preprocessing/Extra benchmarks (paragraph 7); Materials and methods/Datasets and preprocessing/Dataset (paragraph 1) |
| Context limits | Not applicable to a sequence-token limit; applicability follows the selected docking solver and input instance. · Not applicableSourcesMolecular embedding-based algorithm selection in protein-ligand docking · Introduction (paragraph 2); Discussion/When is MolAS useful in practice? (paragraph 1) |
| Access | Official study implementation and usage documentation: https://github.com/BradWangW/MolAS/blob/a6c417216ddb992f7dc513d511d0429aece4bd61/README.md. This pinned documentation revision is not automatically the evaluated weight revision.SourcesBradWangW/MolAS README.md · README.md; installation, model download and usage instructions |
| Code licence | MIT (study repository code at the cited revision; this does not establish every dependency or historical checkpoint licence).SourcesBradWangW/MolAS LICENSE · LICENSE; complete licence text |
| Weights licence | Not applicable. · Not applicableSourcesMolecular embedding-based algorithm selection in protein-ligand docking · Back/Availability notes (paragraph 1); Appendix/Appendix/Supplemental results/Top-k overlap across post-processing settings (paragraph 1) |
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
| Property and statement | Original source and location | Review and provenance |
|---|---|---|
| Diagram caption Conceptual input–method–output guide. Check the procedure text and linked evaluation for fitted components, additional inputs and exact settings. Individual claims | Molecular embedding-based algorithm selection in protein-ligand docking Materials and methods/Scoring function/Physicochemical plausibility (paragraph 2); Materials and methods/Datasets and preprocessing/Extra benchmarks (paragraph 3) Version: PMC archival version PMC13104262.1 | source checked automated source review · 2026-09-16 Audit detailsPrimary full text and the available official implementation/model documentation were inspected. Explanatory claims are source-backed; unresolved exact-configuration metadata is labelled explicitly. This is automated review, not a human review or independent benchmark reproduction. Field: Source artifact SHA-256: Hash scope: Hash scope not separately documented; inspect source record |
| Diagram steps ["A fixed candidate-solver set and the benchmark’s solver-selection data","Single best solver","One constant algorithm choice"] Individual claims | Molecular embedding-based algorithm selection in protein-ligand docking Materials and methods/Scoring function/Physicochemical plausibility (paragraph 2); Materials and methods/Datasets and preprocessing/Extra benchmarks (paragraph 3) Version: PMC archival version PMC13104262.1 | source checked automated source review · 2026-09-16 Audit detailsPrimary full text and the available official implementation/model documentation were inspected. Explanatory claims are source-backed; unresolved exact-configuration metadata is labelled explicitly. This is automated review, not a human review or independent benchmark reproduction. Field: Source artifact SHA-256: Hash scope: Hash scope not separately documented; inspect source record |
| Diagram title Evaluated procedure (conceptual) Individual claims | Molecular embedding-based algorithm selection in protein-ligand docking Materials and methods/Scoring function/Physicochemical plausibility (paragraph 2); Materials and methods/Datasets and preprocessing/Extra benchmarks (paragraph 3) Version: PMC archival version PMC13104262.1 | source checked automated source review · 2026-09-16 Audit detailsPrimary full text and the available official implementation/model documentation were inspected. Explanatory claims are source-backed; unresolved exact-configuration metadata is labelled explicitly. This is automated review, not a human review or independent benchmark reproduction. Field: Source artifact SHA-256: Hash scope: Hash scope not separately documented; inspect source record |
| Model type Study-specific predictive method; this record is the paper-specific evaluated configuration. Individual claims | Molecular embedding-based algorithm selection in protein-ligand docking Materials and methods/Scoring function/Physicochemical plausibility (paragraph 2); Materials and methods/Datasets and preprocessing/Extra benchmarks (paragraph 3) Version: PMC archival version PMC13104262.1 | source checked automated source review · 2026-09-16 Audit detailsPrimary full text and the available official implementation/model documentation were inspected. Explanatory claims are source-backed; unresolved exact-configuration metadata is labelled explicitly. This is automated review, not a human review or independent benchmark reproduction. Field: Source artifact SHA-256: Hash scope: Hash scope not separately documented; inspect source record |
| Architecture / procedure Choose the algorithm with the best aggregate performance in the protocol’s selection data, then use that same solver on all evaluated cases. Individual claims | Molecular embedding-based algorithm selection in protein-ligand docking Materials and methods/Scoring function/Physicochemical plausibility (paragraph 2); Materials and methods/Datasets and preprocessing/Extra benchmarks (paragraph 3) Version: PMC archival version PMC13104262.1 | source checked automated source review · 2026-09-16 Audit detailsPrimary full text and the available official implementation/model documentation were inspected. Explanatory claims are source-backed; unresolved exact-configuration metadata is labelled explicitly. This is automated review, not a human review or independent benchmark reproduction. Field: Source artifact SHA-256: Hash scope: Hash scope not separately documented; inspect source record |
| Weights licence Not applicable. Individual claims | Molecular embedding-based algorithm selection in protein-ligand docking Back/Availability notes (paragraph 1); Appendix/Appendix/Supplemental results/Top-k overlap across post-processing settings (paragraph 1) Version: PMC archival version PMC13104262.1 | inapplicable automated source review · 2026-09-16 Audit detailsPrimary full text and the available official implementation/model documentation were inspected. Explanatory claims are source-backed; unresolved exact-configuration metadata is labelled explicitly. This is automated review, not a human review or independent benchmark reproduction. Field: Source artifact SHA-256: Hash scope: Hash scope not separately documented; inspect source record |
| Biological inputs A fixed candidate-solver set and the benchmark’s solver-selection data Individual claims | Molecular embedding-based algorithm selection in protein-ligand docking Introduction (paragraph 3); Introduction (paragraph 2) Version: PMC archival version PMC13104262.1 | source checked automated source review · 2026-09-16 Audit detailsPrimary full text and the available official implementation/model documentation were inspected. Explanatory claims are source-backed; unresolved exact-configuration metadata is labelled explicitly. This is automated review, not a human review or independent benchmark reproduction. Field: Source artifact SHA-256: Hash scope: Hash scope not separately documented; inspect source record |
| Outputs One constant algorithm choice Individual claims | Molecular embedding-based algorithm selection in protein-ligand docking Materials and methods/Scoring function/Physicochemical plausibility (paragraph 2); Materials and methods/Experimental setup/Reporting protocol (paragraph 2) Version: PMC archival version PMC13104262.1 | source checked automated source review · 2026-09-16 Audit detailsPrimary full text and the available official implementation/model documentation were inspected. Explanatory claims are source-backed; unresolved exact-configuration metadata is labelled explicitly. This is automated review, not a human review or independent benchmark reproduction. Field: Source artifact SHA-256: Hash scope: Hash scope not separately documented; inspect source record |
| Parameters Not applicable: this is a selection reference, not a neural model. Individual claims | Molecular embedding-based algorithm selection in protein-ligand docking Materials and methods/Datasets and preprocessing/Dataset (paragraph 2); Results/Benchmark performance/In-domain learning (paragraph 2) Version: PMC archival version PMC13104262.1 | inapplicable automated source review · 2026-09-16 Audit detailsPrimary full text and the available official implementation/model documentation were inspected. Explanatory claims are source-backed; unresolved exact-configuration metadata is labelled explicitly. This is automated review, not a human review or independent benchmark reproduction. Field: Source artifact SHA-256: Hash scope: Hash scope not separately documented; inspect source record |
| Known versions / configuration Single best solver is the comparison-table label; that label does not specify an immutable weight revision. Individual claims | Molecular embedding-based algorithm selection in protein-ligand docking Model identification in the comparison table and corresponding Methods; immutable checkpoint revision is not supplied by the table label. Version: PMC archival version PMC13104262.1 | unreported automated source review · 2026-09-16 Audit detailsPrimary full text and the available official implementation/model documentation were inspected. Explanatory claims are source-backed; unresolved exact-configuration metadata is labelled explicitly. This is automated review, not a human review or independent benchmark reproduction. Field: Source artifact SHA-256: Hash scope: Hash scope not separately documented; inspect source record |
Sources and history
Release 2026-09-17-d277315f7d76 · Record review: needs review
3 source records and release history
- Molecular embedding-based algorithm selection in protein-ligand docking · Original source · PMC archival version PMC13104262.1
- BradWangW/MolAS README.md · Original source · a6c417216ddb992f7dc513d511d0429aece4bd61
- BradWangW/MolAS LICENSE · Original source · a6c417216ddb992f7dc513d511d0429aece4bd61
Technical metadata and extraction receipts
Stable ID: reported-model-028e4bb9baa074
- areas
- molecular-interactions
- entity level
- method
- version
- Not reported
- reported name
- Single best solver
- historical missing metadata
- version: not_reported_in_legacy_extract; checkpoint revision: not_reported_in_legacy_extract; training data: not_reported_in_legacy_extract; licence: not_reported_in_legacy_extract
- metadata review scope
- historical_missing_metadata preserves the original discovery state. Current descriptive evidence and missingness are recorded in profile.facts; numerical-result review is separate.
- legacy kinds
- model
- entity classification
- review date: 2026-09-17; rationale: This source-scoped entry preserves the method/configuration actually named in an evaluation. It is neither a global family identity nor proof of an immutable checkpoint; the linked evaluation retains adaptation, fitting and scoring details.; source ids: molas-2026; source locator: Materials and methods/Scoring function/Physicochemical plausibility (paragraph 2); Materials and methods/Datasets and preprocessing/Extra benchmarks (paragraph 3) | Introduction (paragraph 2); Introduction (paragraph 3); ambiguities: Configuration means the source-labelled evaluated identity. It does not establish missing checkpoint hashes, default settings or equivalence to same-named records in other papers.