Tools · Cheminformatics & Structure

Dose-Response Curve Analyzer

Fit raw dose-response readings to 4PL, 5PL, or Morrison models with replicate QC for IC50, EC50, and Ki values ready for curation

Open in the app Run 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.

Dose-Response Curve Analyzer: reservation per run, USD
Hardware	Typical runtime	Basic	Starter	Pro	Enterprise
CPUDefault	2 min	$0.017	$0.0096	$0.006	$0.0036

In workflows

Chain it with other steps.

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

Inputs

Table (list)CSV, TSV, JSON

Outputs

ArchiveZIP
TableCSV
MoleculesSMILES
TableCSV

Ready-made workflows that use it

Train an activity model from your raw dose-response platesDose-response readings → fit → curate → train QSARPredictive modeling

References

The method behind it.

Pauli Virtanen, Ralf Gommers, Travis E. Oliphant et al. (2020). SciPy 1.0: fundamental algorithms for scientific computing in Python. Nature Methods. doi:10.1038/s41592-019-0686-2 (opens in a new tab)
Yung-Chi Cheng, William H. Prusoff (1973). Relationship between the inhibition constant (KI) and the concentration of inhibitor which causes 50 per cent inhibition (I50) of an enzymatic reaction. Biochemical Pharmacology. doi:10.1016/0006-2952(73)90196-2 (opens in a new tab)
J. F. Morrison (1969). Kinetics of the reversible inhibition of enzyme-catalysed reactions by tight-binding inhibitors. Biochimica et Biophysica Acta (BBA) - Enzymology. doi:10.1016/0005-2744(69)90420-3 (opens in a new tab)
Paul G. Gottschalk, John R. Dunn (2005). The five-parameter logistic: A characterization and comparison with the four-parameter logistic. Analytical Biochemistry. doi:10.1016/j.ab.2005.04.035 (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": "dose-response-fit", "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": "dose-response-fit-1", "job_type": "dose-response-fit", "resource": "cpu", "payload": { ... }}'

Payload fields and examples in the docs

Cheminformatics & Structure

Fingerprint Similarity & Clustering
Tanimoto neighbors, Butina and Leiden clustering, MaxMin diversity picks, and UMAP maps from fingerprints
3D Shape Similarity
3D shape and pharmacophore virtual screening against a query conformer with USRCAT and Gaussian overlap
Image to Structure (OCSR)
Read structures and reaction schemes from images of papers and slides as SMILES, checked by a second model
ChEMBL Target Activities
Pull measured IC50, Ki, Kd, and EC50 values for your targets from ChEMBL into one table
Bioactivity Dataset Curator & Splitter
Normalize assay units, censoring, and replicates into SAR/QSAR datasets with scaffold, random, or time splits
Free Wilson Analysis
Quantify R-group SAR contributions and predict unsynthesized molecules from activity data

All tools

Price per run

Chain it with other steps.

Ready-made workflows that use it

The method behind it.

Submit it from your own code.

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