Small Molecule

Small Molecule Engine — design novel small molecules and screen compound libraries against protein targets. Includes de novo generation and virtual screening.

Small MoleculeDesign

Generate novel small molecules optimized for binding to a protein target. Results are scored by binding confidence (likelihood of binding, for hit discovery), optimization score (binding strength ranking, for lead optimization), and structure confidence.

Start a small molecule de novo design run

$ boltz-api small-molecule:design start

POST/compute/v1/small-molecule/design

List small molecule design runs

$ boltz-api small-molecule:design list

GET/compute/v1/small-molecule/design

Get small molecule design run status

$ boltz-api small-molecule:design retrieve

GET/compute/v1/small-molecule/design/{id}

Get generated small molecule designs

$ boltz-api small-molecule:design list-results

GET/compute/v1/small-molecule/design/{id}/results

Stop a running small molecule design run

$ boltz-api small-molecule:design stop

POST/compute/v1/small-molecule/design/{id}/stop

Delete small molecule design run data

$ boltz-api small-molecule:design delete-data

POST/compute/v1/small-molecule/design/{id}/delete-data

Estimate cost for a small molecule design run

$ boltz-api small-molecule:design estimate-cost

POST/compute/v1/small-molecule/design/estimate-cost

Small MoleculeLibrary Screen

Screen an existing library of small molecules against a protein target. Results are scored by binding confidence (likelihood of binding, for hit discovery), optimization score (binding strength ranking, for lead optimization), and structure confidence.