A Comparative Study of Deep Learning and Classical Modeling Approaches for Protein–Ligand Binding Pose and Affinity Prediction in Coronavirus Main Proteases
2025 · version of record · Peer-reviewed
What this source contributed
Records in this release that cite this source. A record can cite several sources.
Results
Values as the source printed them. Compare results only under compatible protocols, datasets and metrics.
| Model or configuration | Metric | Value | Dataset | Evaluation |
|---|---|---|---|---|
| Boltz-2 | Pearson | 0.800 unitless | SARS-CoV-2 Mpro ligands | Boltz-2: Ligand potency prediction using generated poses |
| DiffDock | Pearson | 0.695 unitless | SARS-CoV-2 Mpro ligands | DiffDock: Ligand potency prediction using generated poses |
Claims
Statements this source supports, each with where in the source it was checked.
- Boltz-2: family Boltz-2: Family Boltz-2 (Methods: Deep Learning-Based Modeling with Boltz-2)
- Reported Pearson R for Boltz-2: Printed value 0.800 (Table 3, Boltz-2 row, Pearson’s R column)
- Reported Pearson R for DiffDock: Printed value 0.695 (Table 3, DiffDock row, Pearson’s R column)
Models, benchmarks and other records
Configurations (2)
Tasks (1)
Datasets (1)
Evaluations (2)
Evidence
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Evidence table
Inspect claims, sources and review details
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One row per statement and cited source. Multiple citations are not independent evaluations. Shared locators are labelled explicitly.
18 evidence rows matching the loaded filters
| Property and statement | Original source and location | Review and provenance |
|---|---|---|
| Artifact retrieved at 2026-09-16T10:41:16.557756+00:00 Source metadata | A Comparative Study of Deep Learning and Classical Modeling Approaches for Protein–Ligand Binding Pose and Affinity Prediction in Coronavirus Main Proteases No field-specific location recorded Version: version of record | catalogued No individual claim review recorded Audit detailsField: Source artifact SHA-256: Hash scope: Hash scope not separately documented; inspect source record |
| Artifact SHA-256 c356a1c65a0033e5ae18a05d4afab5495856c5b6869328ff49e13547a4801a57 Source metadata | A Comparative Study of Deep Learning and Classical Modeling Approaches for Protein–Ligand Binding Pose and Affinity Prediction in Coronavirus Main Proteases No field-specific location recorded Version: version of record | catalogued No individual claim review recorded Audit detailsField: Source artifact SHA-256: Hash scope: Hash scope not separately documented; inspect source record |
| Artifact url https://www.ebi.ac.uk/europepmc/webservices/rest/PMC12801289/fullTextXML Source metadata | A Comparative Study of Deep Learning and Classical Modeling Approaches for Protein–Ligand Binding Pose and Affinity Prediction in Coronavirus Main Proteases No field-specific location recorded Version: version of record | catalogued No individual claim review recorded Audit detailsField: Source artifact SHA-256: Hash scope: Hash scope not separately documented; inspect source record |
| Doi 10.1021/acs.jcim.5c02481 Source metadata | A Comparative Study of Deep Learning and Classical Modeling Approaches for Protein–Ligand Binding Pose and Affinity Prediction in Coronavirus Main Proteases No field-specific location recorded Version: version of record | catalogued No individual claim review recorded Audit detailsField: Source artifact SHA-256: Hash scope: Hash scope not separately documented; inspect source record |
| Missing metadata: licence: reason unextracted Source metadata | A Comparative Study of Deep Learning and Classical Modeling Approaches for Protein–Ligand Binding Pose and Affinity Prediction in Coronavirus Main Proteases No field-specific location recorded Version: version of record | catalogued No individual claim review recorded Audit detailsField: Source artifact SHA-256: Hash scope: Hash scope not separately documented; inspect source record |
| Publication status peer_reviewed Source metadata | A Comparative Study of Deep Learning and Classical Modeling Approaches for Protein–Ligand Binding Pose and Affinity Prediction in Coronavirus Main Proteases No field-specific location recorded Version: version of record | catalogued No individual claim review recorded Audit detailsField: Source artifact SHA-256: Hash scope: Hash scope not separately documented; inspect source record |
| Retrieved at 2026-09-15T23:25:00Z Source metadata | A Comparative Study of Deep Learning and Classical Modeling Approaches for Protein–Ligand Binding Pose and Affinity Prediction in Coronavirus Main Proteases No field-specific location recorded Version: version of record | catalogued No individual claim review recorded Audit detailsField: Source artifact SHA-256: Hash scope: Hash scope not separately documented; inspect source record |
| Scope decision included Source metadata | A Comparative Study of Deep Learning and Classical Modeling Approaches for Protein–Ligand Binding Pose and Affinity Prediction in Coronavirus Main Proteases No field-specific location recorded Version: version of record | catalogued No individual claim review recorded Audit detailsField: Source artifact SHA-256: Hash scope: Hash scope not separately documented; inspect source record |
| Url https://pmc.ncbi.nlm.nih.gov/articles/PMC12801289/ Source metadata | A Comparative Study of Deep Learning and Classical Modeling Approaches for Protein–Ligand Binding Pose and Affinity Prediction in Coronavirus Main Proteases No field-specific location recorded Version: version of record | catalogued No individual claim review recorded Audit detailsField: Source artifact SHA-256: Hash scope: Hash scope not separately documented; inspect source record |
| Version version of record Source metadata | A Comparative Study of Deep Learning and Classical Modeling Approaches for Protein–Ligand Binding Pose and Affinity Prediction in Coronavirus Main Proteases No field-specific location recorded Version: version of record | catalogued No individual claim review recorded Audit detailsField: Source artifact SHA-256: Hash scope: Hash scope not separately documented; inspect source record |
Sources and history
Release 2026-11-02-a7f03c9e55a5 · Record review: discovered
Primary paper retained with its original identifier. Metadata inherited from the literature collection; individual result checks are separate.
Technical metadata and extraction receipts
Stable ID: mpro-pose-affinity-2025
- areas
- molecular-interactions
- url
- https://pmc.ncbi.nlm.nih.gov/articles/PMC12801289/
- version
- version of record
- retrieved at
- 2026-09-15T23:25:00Z
- doi
- 10.1021/acs.jcim.5c02481
- publication status
- peer_reviewed
- year
- 2025
- artifact sha256
- c356a1c65a0033e5ae18a05d4afab5495856c5b6869328ff49e13547a4801a57
- artifact url
- https://www.ebi.ac.uk/europepmc/webservices/rest/PMC12801289/fullTextXML
- artifact retrieved at
- 2026-09-16T10:41:16.557756+00:00
- scope decision
- included
- missing metadata
- licence: reason: unextracted