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Relative Binding Free Energy

Alchemical relative binding ΔΔG across ligand perturbation networks, absolute hydration ΔG, and REST2 replica-exchange sampling of 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.

Relative Binding Free Energy: reservation per run, USD
HardwareTypical runtimeBasicStarterProEnterprise
Nvidia L47 h$19.66$14.11$11.09$8.32
Nvidia A106.5 h$25.04$17.78$14.27$10.76
Nvidia L40SDefault3 h$20.52$14.69$11.66$8.75
Nvidia A100, 40 GB3.2 h$23.26$16.64$13.34$10.03
Nvidia A100, 80 GB3.2 h$27.70$19.84$15.85$11.86
Nvidia H1002.2 h$29.95$21.37$17.08$12.87

In workflows

Chain it with other steps.

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

Inputs

  • Force-field system (list) · optionalOPENMM_XML
  • Molecules (list) · optionalSDF
  • Docked poses (list)SDF
  • Protein structurePDB

Outputs

  • ArchiveZIP
  • TableCSV
  • TableCSV
  • StructuresPDB

References

The method behind it.

  1. 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)
  2. Lingle Wang, Yujie Wu, Yuqing Deng et al. (2015). Accurate and Reliable Prediction of Relative Ligand Binding Potency in Prospective Drug Discovery by Way of a Modern Free-Energy Calculation Protocol and Force Field. Journal of the American Chemical Society. doi:10.1021/ja512751q (opens in a new tab)
  3. Michael R. Shirts, John D. Chodera (2008). Statistically optimal analysis of samples from multiple equilibrium states. The Journal of Chemical Physics. doi:10.1063/1.2978177 (opens in a new tab)
  4. Lingle Wang, Richard A. Friesner, B. J. Berne (2011). Replica Exchange with Solute Scaling: A More Efficient Version of Replica Exchange with Solute Tempering (REST2). The Journal of Physical Chemistry B. doi:10.1021/jp204407d (opens in a new tab)
  5. Hannah M. Baumann, Joshua T. Horton, Michael M. Henry et al. (2026). Large-Scale Collaborative Assessment of Binding Free Energy Calculations for Drug Discovery Using OpenFE. Journal of Chemical Information and Modeling. doi:10.1021/acs.jcim.6c00089 (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": "openmm-rbfe", "resource": "l40s", "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": "openmm-rbfe-1", "job_type": "openmm-rbfe", "resource": "l40s", "payload": { ... }}'
Payload fields and examples in the docs

Computational Biology

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