Model type
Classical molecular docking software
Method
AutoDock Vina
AutoDock Vina searches for ligand conformations and poses in a molecular docking problem.
Sources
ccsb-scripps/AutoDock-Vina: README.md · README.md: introduction, feature list, license and CitationsHow it worksAutoDock Vina workflow
Conceptual summary of the documented data flow; optional inputs and configured downstream stages must be reported for a reproducible evaluation.
Sources
ccsb-scripps/AutoDock-Vina: README.md · README.md: introduction, feature list, license and CitationsAt a glance
Inputs
Prepared receptor and ligand structures with the configured search space and scoring function.
Sources
ccsb-scripps/AutoDock-Vina: README.md · README.md: introduction, feature list, license and CitationsOutputs
Candidate docking poses and corresponding docking scores.
Sources
ccsb-scripps/AutoDock-Vina: README.md · README.md: introduction, feature list, license and CitationsSource reviewed · Automated source review, 2026-09-16. All specifications and missing details
Evaluations and results
Release 2026-09-17-d277315f7d76 · 0 evaluations · 0 metric rows. Different protocols are not a single leaderboard.
No evaluations linked in this release.
How it works
How it works
AutoDock Vina searches for ligand conformations and poses in a molecular docking problem. Scoring functions coupled to gradient-based conformational optimization and search. The documented inputs are prepared receptor and ligand structures with the configured search space and scoring function. The output consists of candidate docking poses and corresponding docking scores.
Sources
ccsb-scripps/AutoDock-Vina: README.md · README.md: introduction, feature list, license and CitationsVersions and reproducibility
AutoDock Vina; README cites the 1.2.0 feature expansion separately from the original 2010 method. Molecular geometry and search-box constraints rather than a sequence context window.
Sources
ccsb-scripps/AutoDock-Vina: README.md · README.md: introduction, feature list, license and CitationsStrengths and limitations
Strengths supported by sources
- Supports Vina and AutoDock4 scoring, multiple-ligand/batch workflows, macrocycles and Python bindings.
Sources
ccsb-scripps/AutoDock-Vina: README.md · README.md: introduction, feature list, license and Citations
Limitations and conditions
- The chosen scoring function, molecular preparation and search configuration form part of the method. A docking score is a computational quantity rather than an experimental affinity measurement.
Sources
ccsb-scripps/AutoDock-Vina: README.md · README.md: introduction, feature list, license and Citations
Profile review details
Inspected pinned official documentation, relevant implementation files and named primary-paper sections. Claims are limited to those artifacts. Remaining field extraction and identity conflicts are explicit; no new performance claims, model runs or human review are implied.
Stable record: discovery-model-autodock-vinaSpecifications
Inputs, training, access and other details
Explanatory profile: source reviewed · 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 | Classical molecular docking softwareSourcesccsb-scripps/AutoDock-Vina: README.md · README.md: introduction, feature list, license and Citations |
| Architecture | Scoring functions coupled to gradient-based conformational optimization and search.Sourcesccsb-scripps/AutoDock-Vina: README.md · README.md: introduction, feature list, license and Citations |
| Inputs | Prepared receptor and ligand structures with the configured search space and scoring function.Sourcesccsb-scripps/AutoDock-Vina: README.md · README.md: introduction, feature list, license and Citations |
| Outputs | Candidate docking poses and corresponding docking scores.Sourcesccsb-scripps/AutoDock-Vina: README.md · README.md: introduction, feature list, license and Citations |
| Parameters | Inapplicable as a neural parameter count; scoring/search parameters are separately configured. · Not applicableSourcesccsb-scripps/AutoDock-Vina: README.md · README.md: introduction, feature list, license and Citations |
| Known versions | AutoDock Vina; README cites the 1.2.0 feature expansion separately from the original 2010 method.Sourcesccsb-scripps/AutoDock-Vina: README.md · README.md: introduction, feature list, license and Citations |
| Training data | Not a pretrained neural model. The selected scoring function and parametrization define the procedural baseline.Sourcesccsb-scripps/AutoDock-Vina: README.md · README.md: introduction, feature list, license and Citations |
| Training cutoff | Inapplicable to neural pretraining; reference-database and input-data dates must be recorded for each run. · Not applicableSourcesccsb-scripps/AutoDock-Vina: README.md · README.md: introduction, feature list, license and Citations |
| Context limits | Molecular geometry and search-box constraints rather than a sequence context window.Sourcesccsb-scripps/AutoDock-Vina: README.md · README.md: introduction, feature list, license and Citations |
| Weights licence | Inapplicable: no neural model-weight checkpoint. · Not applicableSourcesccsb-scripps/AutoDock-Vina: README.md · README.md: introduction, feature list, license and Citations |
| Access | Official project documentation and implementation: https://github.com/ccsb-scripps/AutoDock-VinaSourcesccsb-scripps/AutoDock-Vina: README.md · README.md: introduction, feature list, license and Citations |
| Code licence | Apache-2.0Sourcesccsb-scripps/AutoDock-Vina: LICENSE · LICENSE: licence text |
| Assumptions | Not extracted or verified for this record. |
Applicable tests and references
Applicability is distinct from a completed evaluation.
- PoseBusters · Proposed association
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.
20 evidence rows matching the loaded filters
| Property and statement | Original source and location | Review and provenance |
|---|---|---|
| Diagram caption Conceptual summary of the documented data flow; optional inputs and configured downstream stages must be reported for a reproducible evaluation. Individual claims | ccsb-scripps/AutoDock-Vina: README.md README.md: introduction, feature list, license and Citations Version: 3c65c0b3e6c2c1d183f6a175ecb65e3c5ba91645 | source checked automated source review · 2026-09-16 Audit detailsInspected pinned official documentation, relevant implementation files and named primary-paper sections. Claims are limited to those artifacts. Remaining field extraction and identity conflicts are explicit; no new performance claims, model runs or human review are implied. Field: Source artifact SHA-256: Hash scope: SHA-256 of retrieved original artifact bytes Format: original_artifact |
| Diagram steps ["Prepared receptor and ligand","Conformational search","Docking score","Ranked candidate poses"] Individual claims | ccsb-scripps/AutoDock-Vina: README.md README.md: introduction, feature list, license and Citations Version: 3c65c0b3e6c2c1d183f6a175ecb65e3c5ba91645 | source checked automated source review · 2026-09-16 Audit detailsInspected pinned official documentation, relevant implementation files and named primary-paper sections. Claims are limited to those artifacts. Remaining field extraction and identity conflicts are explicit; no new performance claims, model runs or human review are implied. Field: Source artifact SHA-256: Hash scope: SHA-256 of retrieved original artifact bytes Format: original_artifact |
| Diagram title AutoDock Vina workflow Individual claims | ccsb-scripps/AutoDock-Vina: README.md README.md: introduction, feature list, license and Citations Version: 3c65c0b3e6c2c1d183f6a175ecb65e3c5ba91645 | source checked automated source review · 2026-09-16 Audit detailsInspected pinned official documentation, relevant implementation files and named primary-paper sections. Claims are limited to those artifacts. Remaining field extraction and identity conflicts are explicit; no new performance claims, model runs or human review are implied. Field: Source artifact SHA-256: Hash scope: SHA-256 of retrieved original artifact bytes Format: original_artifact |
| Model type Classical molecular docking software Individual claims | ccsb-scripps/AutoDock-Vina: README.md README.md: introduction, feature list, license and Citations Version: 3c65c0b3e6c2c1d183f6a175ecb65e3c5ba91645 | source checked automated source review · 2026-09-16 Audit detailsInspected pinned official documentation, relevant implementation files and named primary-paper sections. Claims are limited to those artifacts. Remaining field extraction and identity conflicts are explicit; no new performance claims, model runs or human review are implied. Field: Source artifact SHA-256: Hash scope: SHA-256 of retrieved original artifact bytes Format: original_artifact |
| Architecture Scoring functions coupled to gradient-based conformational optimization and search. Individual claims | ccsb-scripps/AutoDock-Vina: README.md README.md: introduction, feature list, license and Citations Version: 3c65c0b3e6c2c1d183f6a175ecb65e3c5ba91645 | source checked automated source review · 2026-09-16 Audit detailsInspected pinned official documentation, relevant implementation files and named primary-paper sections. Claims are limited to those artifacts. Remaining field extraction and identity conflicts are explicit; no new performance claims, model runs or human review are implied. Field: Source artifact SHA-256: Hash scope: SHA-256 of retrieved original artifact bytes Format: original_artifact |
| Access Official project documentation and implementation: https://github.com/ccsb-scripps/AutoDock-Vina Individual claims | ccsb-scripps/AutoDock-Vina: README.md README.md: introduction, feature list, license and Citations Version: 3c65c0b3e6c2c1d183f6a175ecb65e3c5ba91645 | source checked automated source review · 2026-09-16 Audit detailsInspected pinned official documentation, relevant implementation files and named primary-paper sections. Claims are limited to those artifacts. Remaining field extraction and identity conflicts are explicit; no new performance claims, model runs or human review are implied. Field: Source artifact SHA-256: Hash scope: SHA-256 of retrieved original artifact bytes Format: original_artifact |
| Code licence Apache-2.0 Individual claims | ccsb-scripps/AutoDock-Vina: LICENSE LICENSE: licence text Version: 3c65c0b3e6c2c1d183f6a175ecb65e3c5ba91645 | source checked automated source review · 2026-09-16 Audit detailsInspected pinned official documentation, relevant implementation files and named primary-paper sections. Claims are limited to those artifacts. Remaining field extraction and identity conflicts are explicit; no new performance claims, model runs or human review are implied. Field: Source artifact SHA-256: Hash scope: SHA-256 of retrieved original artifact bytes Format: original_artifact |
| Inputs Prepared receptor and ligand structures with the configured search space and scoring function. Individual claims | ccsb-scripps/AutoDock-Vina: README.md README.md: introduction, feature list, license and Citations Version: 3c65c0b3e6c2c1d183f6a175ecb65e3c5ba91645 | source checked automated source review · 2026-09-16 Audit detailsInspected pinned official documentation, relevant implementation files and named primary-paper sections. Claims are limited to those artifacts. Remaining field extraction and identity conflicts are explicit; no new performance claims, model runs or human review are implied. Field: Source artifact SHA-256: Hash scope: SHA-256 of retrieved original artifact bytes Format: original_artifact |
| Outputs Candidate docking poses and corresponding docking scores. Individual claims | ccsb-scripps/AutoDock-Vina: README.md README.md: introduction, feature list, license and Citations Version: 3c65c0b3e6c2c1d183f6a175ecb65e3c5ba91645 | source checked automated source review · 2026-09-16 Audit detailsInspected pinned official documentation, relevant implementation files and named primary-paper sections. Claims are limited to those artifacts. Remaining field extraction and identity conflicts are explicit; no new performance claims, model runs or human review are implied. Field: Source artifact SHA-256: Hash scope: SHA-256 of retrieved original artifact bytes Format: original_artifact |
| Parameters Inapplicable as a neural parameter count; scoring/search parameters are separately configured. Individual claims | ccsb-scripps/AutoDock-Vina: README.md README.md: introduction, feature list, license and Citations Version: 3c65c0b3e6c2c1d183f6a175ecb65e3c5ba91645 | inapplicable automated source review · 2026-09-16 Audit detailsInspected pinned official documentation, relevant implementation files and named primary-paper sections. Claims are limited to those artifacts. Remaining field extraction and identity conflicts are explicit; no new performance claims, model runs or human review are implied. Field: Source artifact SHA-256: Hash scope: SHA-256 of retrieved original artifact bytes Format: original_artifact |
Sources and history
Release 2026-09-17-d277315f7d76 · Record review: discovered
3 source records and release history
- ccsb-scripps/AutoDock-Vina official source · Original source · 3c65c0b3e6c2c1d183f6a175ecb65e3c5ba91645
- ccsb-scripps/AutoDock-Vina: README.md · Original source · 3c65c0b3e6c2c1d183f6a175ecb65e3c5ba91645
- ccsb-scripps/AutoDock-Vina: LICENSE · Original source · 3c65c0b3e6c2c1d183f6a175ecb65e3c5ba91645
Technical metadata and extraction receipts
Stable ID: discovery-model-autodock-vina
- areas
- molecular-interactions
- access
- official_source_linked
- benchmark applicability
- candidate; not evidence of a reported evaluation
- candidate benchmark ids
- discovery-benchmark-posebusters
- entity level
- method
- reported name
- AutoDock Vina
- version
- Not reported
- historical missing metadata
- checkpoint: unextracted; code licence: unextracted; parameters: unextracted; training cutoff: unextracted; training data: unextracted; version: unextracted; weights licence: unextracted
- 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: The cited architecture/procedure describes an algorithm, representation recipe or software toolkit, rather than a single released learned biological model. Fitted models, selected reference databases and concrete runs remain separate configurations.; source ids: evidence-official-23e72f7e93a0a633ab2b; source locator: README.md: introduction, feature list, license and Citations; ambiguities: None recorded
Related records
- applicable to: PoseBusters
- model: Classical molecular docking