submit_batch_docking_workflow
Submit multiple ligands for high-throughput virtual screening against a protein target to identify potential drug candidates through computational docking.
Instructions
Submit a batch docking workflow for high-throughput virtual screening using Rowan v2 API.
Args: smiles_list: JSON string list of ligand SMILES strings to dock protein: Protein for docking. Can be: 1) PDB ID string (e.g., '1HCK'), 2) Protein UUID string pocket: Binding pocket as JSON string "[[x1,y1,z1], [x2,y2,z2]]" defining box corners executable: Docking software (default: 'qvina2'). Options: 'vina', 'qvina2', 'smina' scoring_function: Scoring function (default: 'vina'). Options: 'vina', 'vinardo', 'ad4' exhaustiveness: Search exhaustiveness (default: 8). Higher values = more thorough but slower name: Workflow name for identification and tracking folder_uuid: UUID of folder to organize this workflow. Empty string uses default folder. max_credits: Maximum credits to spend on this calculation. 0 for no limit.
Performs high-throughput docking of multiple ligands against a single protein target. Useful for:
Virtual screening campaigns
Lead optimization
Fragment library screening
Structure-activity relationship studies
Returns: Workflow object representing the submitted workflow
Example: # CDK2 batch docking screen (shortened from 111 to 5 ligands) result = submit_batch_docking_workflow( smiles_list='["CCC(C)(C)NC1=NCC2(CCC(=O)C2C)N1", "CCC(C)CN=C1NCC2(CCCOC2)CN1", "CC(C)CCNC1=NCC2CC(COC2=N)O1", "CCC(CC)NC1=NCC2CC(CO)CC12", "CCC(C)CN=C1NC=C2CCC(O)CC2=N1"]', protein="1HCK", pocket="[[103.55, 100.59, 82.99], [27.76, 32.67, 48.79]]", name="Docking CDK2" )
Input Schema
| Name | Required | Description | Default |
|---|---|---|---|
| smiles_list | Yes | JSON string list of ligand SMILES to dock (e.g., '["CCO", "CC(=O)O", "c1ccccc1"]') | |
| protein | Yes | Protein UUID or PDB content/path for docking target | |
| Yes | JSON string defining binding pocket coordinates or 'auto' for automatic detection | ||
| executable | No | Docking software to use: 'vina', 'qvina2', 'smina' | qvina2 |
| scoring_function | No | Scoring function: 'vina', 'vinardo', 'ad4' | vina |
| exhaustiveness | No | Search exhaustiveness parameter (higher = more thorough, slower) | |
| name | No | Workflow name for identification and tracking | Batch Docking Workflow |
| folder_uuid | No | UUID of folder to organize this workflow. Empty string uses default folder | |
| max_credits | No | Maximum credits to spend on this calculation. 0 for no limit |