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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
client.SmallMolecule.Design.Start(ctx, body) (*SmallMoleculeDesignStartResponse, error)
POST/compute/v1/small-molecule/design
List small molecule design runs
client.SmallMolecule.Design.List(ctx, query) (*CursorPage[SmallMoleculeDesignListResponse], error)
GET/compute/v1/small-molecule/design
Get small molecule design run status
client.SmallMolecule.Design.Get(ctx, id, query) (*SmallMoleculeDesignGetResponse, error)
GET/compute/v1/small-molecule/design/{id}
Get generated small molecule designs
client.SmallMolecule.Design.ListResults(ctx, id, query) (*CursorPage[SmallMoleculeDesignListResultsResponse], error)
GET/compute/v1/small-molecule/design/{id}/results
Stop a running small molecule design run
client.SmallMolecule.Design.Stop(ctx, id) (*SmallMoleculeDesignStopResponse, error)
POST/compute/v1/small-molecule/design/{id}/stop
Delete small molecule design run data
client.SmallMolecule.Design.DeleteData(ctx, id) (*SmallMoleculeDesignDeleteDataResponse, error)
POST/compute/v1/small-molecule/design/{id}/delete-data
Estimate cost for a small molecule design run
client.SmallMolecule.Design.EstimateCost(ctx, body) (*SmallMoleculeDesignEstimateCostResponse, error)
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
client.SmallMolecule.LibraryScreen.Start(ctx, body) (*SmallMoleculeLibraryScreenStartResponse, error)
POST/compute/v1/small-molecule/library-screen
List small molecule library screens
client.SmallMolecule.LibraryScreen.List(ctx, query) (*CursorPage[SmallMoleculeLibraryScreenListResponse], error)
GET/compute/v1/small-molecule/library-screen
Get small molecule library screen status
client.SmallMolecule.LibraryScreen.Get(ctx, id, query) (*SmallMoleculeLibraryScreenGetResponse, error)
GET/compute/v1/small-molecule/library-screen/{id}
Get screened small molecule candidates
client.SmallMolecule.LibraryScreen.ListResults(ctx, id, query) (*CursorPage[SmallMoleculeLibraryScreenListResultsResponse], error)
GET/compute/v1/small-molecule/library-screen/{id}/results
Stop a running small molecule library screen
client.SmallMolecule.LibraryScreen.Stop(ctx, id) (*SmallMoleculeLibraryScreenStopResponse, error)
POST/compute/v1/small-molecule/library-screen/{id}/stop
Delete small molecule library screen data
client.SmallMolecule.LibraryScreen.DeleteData(ctx, id) (*SmallMoleculeLibraryScreenDeleteDataResponse, error)
POST/compute/v1/small-molecule/library-screen/{id}/delete-data
Estimate cost for a small molecule library screen
client.SmallMolecule.LibraryScreen.EstimateCost(ctx, body) (*SmallMoleculeLibraryScreenEstimateCostResponse, error)
POST/compute/v1/small-molecule/library-screen/estimate-cost