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
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
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.
Start a small molecule library screen
POST/compute/v1/small-molecule/library-screen
List small molecule library screens
GET/compute/v1/small-molecule/library-screen
Get small molecule library screen status
GET/compute/v1/small-molecule/library-screen/{id}
Get screened small molecule candidates
GET/compute/v1/small-molecule/library-screen/{id}/results
Stop a running small molecule library screen
POST/compute/v1/small-molecule/library-screen/{id}/stop
Delete small molecule library screen data
POST/compute/v1/small-molecule/library-screen/{id}/delete-data
Estimate cost for a small molecule library screen
POST/compute/v1/small-molecule/library-screen/estimate-cost