Strengths supported by sources
- Adds molecular plausibility checks to positional assessment.maabuu/posebusters official source · README: Usage, CLI and PoseBusters configuration examples
benchmark · evaluator
PoseBusters
PoseBusters checks geometric and chemical plausibility of molecular poses.
At a glance
Explanatory profile: source reviewed · Automated source review, 2026-09-16. This does not change the review status of its results.
| Property | Description and evidence |
|---|---|
| Record type | Evaluatormaabuu/posebusters official source · README: Usage, CLI and PoseBusters configuration examples |
| Inputs | Ligand coordinates; receptor and reference ligand where requiredmaabuu/posebusters official source · README: Usage, CLI and PoseBusters configuration examples |
| Outputs and assessment | Validity checks appropriate to the supplied configurationmaabuu/posebusters official source · README: Usage, CLI and PoseBusters configuration examples |
| Datasets | Not extracted or verified for this record. |
| Organisms | Not extracted or verified for this record. |
| Assays | Not extracted or verified for this record. |
| Splits | Not extracted or verified for this record. |
| Adaptation | Not extracted or verified for this record. |
| Baselines | Not extracted or verified for this record. |
How it works
Conceptual overview of the cited procedure; consult the pinned source for executable settings.
Read the diagram as text
- Load molecular pose
- Choose check configuration
- Run validity checks
- Inspect failures
Procedure
Provide a generated ligand pose, optionally with a receptor and reference ligand, and run the appropriate molecule, docking or redocking checks. These check types require different inputs.
maabuu/posebusters official source · README: Usage, CLI and PoseBusters configuration examplesTested models and results
Release 2026-09-16-d74d282221a9 · 0 evaluations · 0 metric rows. Different protocols are not a single leaderboard.
No evaluations linked in this release.
Strengths and limitations
Limitations and conditions
- Passing geometry checks does not demonstrate binding affinity, biological activity or correct ranking of compounds.maabuu/posebusters official source · README: Usage, CLI and PoseBusters configuration examples
Profile review details
Primary-source description checked by an automated research assistant. This is a profile review, not an independent execution or numerical reproduction.
Stable record: discovery-benchmark-posebustersApplicable tests and references
Applicability is distinct from a completed evaluation.
- AutoDock Vina · Proposed association
Sources and history
Release 2026-09-16-d74d282221a9 · Record review: discovered
- maabuu/posebusters official source · Original source · 6236d07017493531851cce775e8ef834d4763d2f
Technical metadata and extraction receipts
Stable ID: discovery-benchmark-posebusters
- areas
- molecular-interactions
- entity level
- evaluator
- missing metadata
- dataset release: unextracted; metric implementation: unextracted; split manifest: unextracted; version: unextracted
- scope note
- Specialist molecular or omics evaluation; protocol details require review before numerical comparison.
- task
- Geometric and chemical plausibility of molecular poses
- version
- Not reported
Related records
- applicable to: AutoDock Vina