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MM-GBSA Rescoring

End-point implicit-solvent MM-GBSA rescoring of docked poses or protein–ligand complexes

Open in the appRun via API

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.

MM-GBSA Rescoring: reservation per run, USD
HardwareTypical runtimeBasicStarterProEnterprise
CPUDefault30 min$0.25$0.14$0.09$0.054
Nvidia T415 min$0.51$0.37$0.30$0.23

In workflows

Chain it with other steps.

Each input and output has a data kind, so the builder only connects steps that fit.

Inputs

  • Structures (list) · optionalPDB, CIF
  • Docked poses (list) · optionalSDF, PDBQT, PDB
  • Protein structure · optionalPDB

Outputs

  • ArchiveZIP
  • Docked posesSDF
  • TableCSV

References

The method behind it.

  1. Samuel Genheden, Ulf Ryde (2015). The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities. Expert Opinion on Drug Discovery. doi:10.1517/17460441.2015.1032936 (opens in a new tab)
  2. Peter Eastman, Raimondas Galvelis, Raúl P. Peláez et al. (2023). OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials. The Journal of Physical Chemistry B. doi:10.1021/acs.jpcb.3c06662 (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": "mm-gbsa", "resource": "cpu", "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": "mm-gbsa-1", "job_type": "mm-gbsa", "resource": "cpu", "payload": { ... }}'
Payload fields and examples in the docs

Computational Biology

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