Design

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

POST/compute/v1/small-molecule/design

List small molecule design runs

GET/compute/v1/small-molecule/design

Get small molecule design run status

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

Get generated small molecule designs

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

Stop a running small molecule design run

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

Delete small molecule design run data

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

Estimate cost for a small molecule design run

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