Protein-ligand pose prediction

Predict the bound pose or geometry of a small molecule in a protein complex.

蛋白质-配体结合构象预测

Definition and search aliases

Permanent ID: protein-ligand-pose-prediction
Aliases: molecular docking, ligand docking, pose prediction
Deprecated aliases: None
Hierarchy: Leaf task under Molecular interaction and binding

Coverage

2 benchmark families cover this task

competitionpartial

CAMEO

Weekly, automated, independent, blind evaluation of registered macromolecular structure-prediction servers on complete PDB entries whose experimental structures are withheld during prediction.

competitionpartial

CASP

Biennial blind community experiments that assess macromolecular structure, complex, ligand, and model-accuracy prediction against experimental structures withheld during prediction.

trackcomplete

CASP Protein-Ligand Prediction

Formal CASP track for blind prediction of protein-ligand binding poses, binding affinity or rank, binding pockets, and pose confidence.

Evidence-backed count claims

Each row keeps its original unit and basis. Rows with different units or overlapping mappings are never added.

Benchmark	Mapped task	Coverage	Count	Version	Evidence
CAMEO root: cameo	Protein-ligand pose prediction official-taxonomy · high	explicitly-in-scope	Not reported Ligand-containing targets in the current rolling service.	current-complex-3d as of 2026-07-21	`cameo-evidence-2024-study`
CASP root: casp	Protein-ligand pose prediction official-track · high	explicitly-in-scope	Not reported CASP17 protein-ligand targets.	CASP17 as of 2026-07-21	`casp-evidence-casp17-protocol`
CASP Protein-Ligand Prediction root: casp	Protein-ligand pose prediction official-track · high	explicitly-in-scope	Not reported CASP17 protein-ligand targets.	CASP17 as of 2026-07-21	`casp-ligand-evidence-casp17`

Official evaluations connected to these benchmarks

Runs are included only for benchmark records mapped here (and formal child tracks when a mapped suite is the root). A task mapping does not imply that every run isolates this task.

Work	Provider / class	Related runs
Beyond Single Chains: Benchmarking Macromolecular Complex Prediction Methods With the Continuous Automated Model EvaluatiOn (CAMEO)	SIB Swiss Institute of Bioinformatics, Biozentrum University of Basel benchmark_creator	`cameo-2024-antibody-three-server-common` `cameo-2024-ligand-baseline-common` `cameo-2024-ppi-three-server-common`
Assessment of Pharmaceutical Protein-Ligand Pose and Affinity Predictions in CASP16	University of California San Diego, University of Basel, University of California Davis benchmark_creator	`casp16-ligand-affinity-stage1` `casp16-ligand-affinity-stage2` `casp16-ligand-pose-regular`
CASP16 Protein Monomer Structure Prediction Assessment	University of Texas Southwestern Medical Center, University of California Davis benchmark_creator	`casp16-monomer-regular-official`
Assessment of Protein Complex Predictions in CASP16: Are We Making Progress?	University of Texas Southwestern Medical Center, University of California Davis, Stanford University benchmark_creator	`casp16-multimer-phase1-regular`