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Tools · Cheminformatics & Structure

Drug-likeness & Structural Alerts

Score and filter molecules with Lipinski, Veber, QED, SA score, and PAINS/Brenk/NIH alerts

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.

Drug-likeness & Structural Alerts: reservation per run, USD
HardwareTypical runtimeBasicStarterProEnterprise
CPUDefault5 min$0.042$0.024$0.015$0.009

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)SMILES, INCHI, MOLBLOCK

Outputs

  • ArchiveZIP
  • MoleculesSMILES
  • TableCSV

Ready-made workflows that use it

References

The method behind it.

  1. G. Richard Bickerton, Gaia V. Paolini, Jérémy Besnard et al. (2012). Quantifying the chemical beauty of drugs. Nature Chemistry. doi:10.1038/nchem.1243 (opens in a new tab)
  2. Peter Ertl, Ansgar Schuffenhauer (2009). Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions. Journal of Cheminformatics. doi:10.1186/1758-2946-1-8 (opens in a new tab)
  3. Christopher A. Lipinski, Franco Lombardo, Beryl W. Dominy et al. (1997). Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings. Advanced Drug Delivery Reviews. doi:10.1016/s0169-409x(96)00423-1 (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": "druglikeness-filter", "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": "druglikeness-filter-1", "job_type": "druglikeness-filter", "resource": "cpu", "payload": { ... }}'
Payload fields and examples in the docs

Cheminformatics & Structure

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