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Target Rescorer

Learn a target-specific score from Vina, GNINA, Boltz-2, MM-GBSA and PLIP signals on your measured compounds, and see which signals predict activity

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.

Target Rescorer Training: reservation per run, USD
HardwareTypical runtimeBasicStarterProEnterprise
CPUDefault10 min$0.084$0.048$0.03$0.018

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) · optionalCIF, PDB
  • Docked poses (list) · optionalSDF
  • Table (list) · optionalCSV, TSV, JSON
  • Docked poses (list) · optionalSDF
  • Table (list) · optionalCSV, TSV, JSON
  • Table (list) · optionalCSV
  • Table (list) · optionalCSV
  • Docked poses (list) · optionalSDF
  • Docked poses (list) · optionalPDBQT, SDF

Outputs

  • ArchiveZIP
  • TableCSV
  • TableCSV
  • TableCSV
  • Trained modelOPAQUE

Ready-made workflows that use it

References

The method behind it.

  1. Jean-François Truchon, Christopher I. Bayly (2007). Evaluating Virtual Screening Methods: Good and Bad Metrics for the “Early Recognition” Problem. Journal of Chemical Information and Modeling. doi:10.1021/ci600426e (opens in a new tab)
  2. Cheng Wang, Yingkai Zhang (2017). Improving scoring-docking-screening powers of protein-ligand scoring functions using random forest. Journal of Computational Chemistry. doi:10.1002/jcc.24667 (opens in a new tab)
  3. Scott M. Lundberg, Gabriel Erion, Hugh Chen et al. (2020). From local explanations to global understanding with explainable AI for trees. Nature Machine Intelligence. doi:10.1038/s42256-019-0138-9 (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": "train-rescorer", "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": "train-rescorer-1", "job_type": "train-rescorer", "resource": "cpu", "payload": { ... }}'
Payload fields and examples in the docs

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