Tools · Computational Biology
GNINA
CNN-accelerated protein–ligand docking and rescoring
Hardware and price
Price per run
What a typical run reserves from your wallet: the catalog's expected runtime on each piece of hardware × your plan's per-second rate. Larger inputs reserve more, and you're charged only for the seconds the job actually runs.
| Hardware | Typical runtime | Basic | Starter | Pro | Enterprise |
|---|---|---|---|---|---|
| Nvidia T4Default | 10 min | $0.34 | $0.25 | $0.20 | $0.15 |
| Nvidia L4 | 10 min | $0.47 | $0.34 | $0.26 | $0.20 |
| Nvidia A10 | 10 min | $0.64 | $0.46 | $0.37 | $0.28 |
| Nvidia L40S | 10 min | $1.14 | $0.82 | $0.65 | $0.49 |
| Nvidia A100, 40 GB | 10 min | $1.22 | $0.88 | $0.70 | $0.53 |
| Nvidia A100, 80 GB | 10 min | $1.46 | $1.04 | $0.83 | $0.62 |
| Nvidia H100 | 10 min | $2.30 | $1.64 | $1.31 | $0.99 |
| Nvidia H200 | 10 min | $2.65 | $1.89 | $1.51 | $1.13 |
| Nvidia B200 | 10 min | $3.65 | $2.60 | $2.08 | $1.57 |
In workflows
Chain it with other steps.
Each input and output has a data kind, so the builder only connects steps that fit.
Inputs
- Molecules (list)SDF, MOL, MOL2, PDBQT
- Protein structurePDB, CIF
Outputs
- ArchiveZIP
- Docked posesSDF
Ready-made workflows that use it
- Rescore docking hits with a CNN scoring functionVina triage → GNINA rescoreVirtual screening
References
The method behind it.
- Andrew T. McNutt, Paul Francoeur, Rishal Aggarwal et al. (2021). GNINA 1.0: molecular docking with deep learning. Journal of Cheminformatics. doi:10.1186/s13321-021-00522-2 (opens in a new tab)
Run via API
Submit it from your own code.
Use an API key from your account. The estimate uses your plan's rates; submitting reserves that amount from your wallet.
# Estimate the reservation for your plan (payload fields: see the API reference)
curl -X POST https://api.cognichem.com/api/v1/jobs/estimate \
-H "X-Api-Key: $COGNICHEM_API_KEY" \
-H "Content-Type: application/json" \
-d '{"job_type": "gnina", "resource": "t4", "payload": {}}'
# Submit (retrying with the same Idempotency-Key never submits twice)
curl -X POST https://api.cognichem.com/api/v1/jobs/submit \
-H "X-Api-Key: $COGNICHEM_API_KEY" \
-H "Idempotency-Key: $(uuidgen)" \
-H "Content-Type: application/json" \
-d '{"job_name": "gnina-1", "job_type": "gnina", "resource": "t4", "payload": { ... }}'Computational Biology
Related tools
- Boltz-2
Accurate in silico screening for early-stage drug discovery
- BoltzGen
Design proteins and peptides to bind biomolecular targets
- DiffDock
Protein-ligand docking with diffusion models and confidence-ranked poses
- DrugFlow
Generate candidate ligands from a protein target and reference ligand using flow matching
- Sequence Mutator
Apply point mutations such as T315I to a protein sequence, checking each wild-type residue
- ESMFold2
Predict protein, DNA, RNA, and ligand complex structures with evolutionary scale modeling