CASP Protein-Ligand Prediction
Formal CASP track for blind prediction of protein-ligand binding poses, binding affinity or rank, binding pockets, and pose confidence.
3 evaluation run(s)
competition · audited-with-caveats · verified 2026-07-21
Biennial blind community experiments that assess macromolecular structure, complex, ligand, and model-accuracy prediction against experimental structures withheld during prediction.
Benchmark definition
| Version | Status | Release / as-of | Total | Formal tracks |
|---|---|---|---|---|
CASP16casp-suite-casp16 | superseded | 2024-05-01 | Not reported (target releases across overlapping categories and phases) | casp-protein-monomers, casp-protein-multimers, casp-protein-ligands |
CASP17casp-suite-casp17 | rolling | 2026-04-27 | Not reported (round-specific target releases; categories and repeated phases overlap) | casp-protein-monomers, casp-protein-multimers, casp-protein-ligands |
| ID | Count | Basis | Partition? | Notes |
|---|---|---|---|---|
CASP17 protein targets released without stoichiometrycasp17-protein-no-stoichiometry | 75 | target releases | No | Includes monomers and multimers; it must not be added to the with-stoichiometry count. |
CASP17 protein targets released with stoichiometrycasp17-protein-with-stoichiometry | 61 | multimer target re-releases | No | Multimer targets only; these overlap with targets released earlier without stoichiometry. |
CASP17 RNA targetscasp17-rna-targets | 45 | target releases | No | Includes RNA monomers and multimers. |
CASP17 protein-RNA-DNA hybrid targetscasp17-hybrid-targets | 8 | target releases | No | — |
Formal CASP track for blind prediction of protein-ligand binding poses, binding affinity or rank, binding pockets, and pose confidence.
3 evaluation run(s)
Formal CASP track assessing blind predictions of single-protein structures and post hoc protein evaluation units against withheld experimental coordinates.
1 evaluation run(s)
Formal CASP track assessing blind protein-complex predictions, including overall folds, interfaces, stoichiometry-free phases, and model-selection phases.
1 evaluation run(s)
Scientific Task Atlas
partial for CASP17 · as of 2026-07-21. CASP17 is active; mappings follow formal categories while final assessed target counts remain unavailable.
| Scientific task | Coverage | Count | Mapping | Evidence |
|---|---|---|---|---|
| Protein monomer structure prediction | explicitly-in-scope | Not reported CASP17 assessed monomer evaluation units. | official-track high confidence | casp-evidence-casp17-protocolThe final assessed monomer count is not yet reported. |
| Protein complex structure prediction | explicitly-in-scope | 61 targets CASP17 multimer target re-releases with stoichiometry as of 2026-07-21. | official-track high confidence | casp-evidence-casp17-countsRolling release count; not a final assessed-set total. |
| Protein model quality assessment | explicitly-in-scope | Not reported CASP17 model-selection and accuracy-estimation targets. | official-track high confidence | casp-evidence-casp17-protocolNo final current-round count is asserted. |
| Protein-ligand pose prediction | explicitly-in-scope | Not reported CASP17 protein-ligand targets. | official-track high confidence | casp-evidence-casp17-protocolPose prediction is a formal ligand-category objective. |
| Protein-ligand binding affinity | explicitly-in-scope | Not reported CASP17 protein-ligand targets. | official-track high confidence | casp-evidence-casp17-protocolAffinity or rank prediction is a formal ligand-category objective. |
| Domain | Coverage | Count | Interpretation |
|---|---|---|---|
| Protein-protein binding | explicitly-in-scope | 61 | CASP17 reports 61 multimer targets re-released with stoichiometry as of 2026-07-21; this is a rolling target-release count, not an evaluated final set. |
| Antibody-antigen | explicitly-in-scope | Not reported | Immune complexes are a dedicated CASP17 category, but the official in-numbers page does not publish a separate immune-complex count. |
| Protein-ligand binding | explicitly-in-scope | Not reported | Organic ligand-protein complexes are a dedicated CASP17 category, but no current ligand-only target count is published on the CASP17 in-numbers page. |
Evaluation registry
A setting change—scope, prompt, tools, budget, grader, or repeats—creates a separate run. Charts never cross a comparability group.
Evaluation run
From Assessment of Pharmaceutical Protein-Ligand Pose and Affinity Predictions in CASP16
| Metric | Kind / baseline | Unit | Aggregation | Threshold / tolerance |
|---|---|---|---|---|
| N-weighted Kendall's tau | absolute | rank correlation | case-count-weighted mean of per-protein-system Kendall tau after disclosure filtering | Not reported |
No numeric result rows are published yet; the verified protocol remains useful.
Evaluation run
From Assessment of Pharmaceutical Protein-Ligand Pose and Affinity Predictions in CASP16
| Metric | Kind / baseline | Unit | Aggregation | Threshold / tolerance |
|---|---|---|---|---|
| N-weighted Kendall's tau | absolute | rank correlation | case-count-weighted mean of per-protein-system Kendall tau after disclosure filtering | Not reported |
No numeric result rows are published yet; the verified protocol remains useful.
Evaluation run
From Assessment of Pharmaceutical Protein-Ligand Pose and Affinity Predictions in CASP16
| Metric | Kind / baseline | Unit | Aggregation | Threshold / tolerance |
|---|---|---|---|---|
| LDDT-PLI | absolute | proportion | mean across eligible pose targets with missing-prediction handling | CASP16 modified the CASP15 definition to penalize erroneous non-native contacts. |
| BiSyRMSD | absolute | angstrom | per pose then group summary | symmetry-corrected after binding-site superposition |
| LDDT-lp | absolute | proportion | per binding pocket then group summary | Not reported |
| BB-RMSD | absolute | angstrom | binding-site C-alpha RMSD then group summary | Not reported |
No numeric result rows are published yet; the verified protocol remains useful.
Evaluation run
| Metric | Kind / baseline | Unit | Aggregation | Threshold / tolerance |
|---|---|---|---|---|
| GDT_TS | absolute | score | computed per evaluation unit; official group rankings use first/best model views and z-score summaries | Not reported |
| GDT_HA | absolute | score | per evaluation unit | Not reported |
| lDDT | absolute | proportion | per evaluation unit | Not reported |
| TM-score | absolute | proportion | per evaluation unit | Not reported |
| SUM Z-score (> -2.0) | absolute | z-score sum | sum across eligible evaluation units after clipping values below -2.0 | Not reported |
No numeric result rows are published yet; the verified protocol remains useful.
Evaluation run
From Assessment of Protein Complex Predictions in CASP16: Are We Making Progress?
| Metric | Kind / baseline | Unit | Aggregation | Threshold / tolerance |
|---|---|---|---|---|
| DockQ | absolute | proportion | per target followed by cumulative z-score ranking | 0.5 |
| TM-score | absolute | proportion | per target followed by cumulative z-score ranking | Not reported |
| lDDT | absolute | proportion | per target followed by cumulative z-score ranking | Not reported |
| ICS | absolute | F1 score | per target followed by cumulative z-score ranking | Not reported |
| IPS | absolute | Jaccard score | per target followed by cumulative z-score ranking | Not reported |
| QSbest | absolute | Jaccard score | per target followed by cumulative z-score ranking | Not reported |
No numeric result rows are published yet; the verified protocol remains useful.
Source locators remain visible; expand an item to inspect the exact Registry fields it supports.
/name/aliases/organizations/release_date/kind/summary/domains/capabilities/modalities/task_formats/access/access/level/access/license/resources/implementations/versions/0/release_date/versions/0/formal_tracks/versions/0/task_counts/total/versions/0/task_counts/basis/versions/0/task_counts/subsets/latest_version/domains/coverage_notes/versions/1/release_date/versions/1/as_of/versions/1/formal_tracks/scientific_task_classification/entries/0/scientific_task_classification/entries/2/scientific_task_classification/entries/3/scientific_task_classification/entries/4/task_counts/total/task_counts/basis/task_counts/subsets/coverage_notes/0/versions/1/task_counts/total/versions/1/task_counts/basis/versions/1/task_counts/subsets/scientific_task_classification/entries/1/release_dateProvisional · medium — The official CASP1 history reports only the year 1994; 1994-01-01 is a machine-readable year-normalized date and not an asserted day of first target release.