BROOD - Query Builder

Category Paths

Follow one of these paths in the Orion user interface, to find the floe.

• Product-based/BROOD

• Role-based/Computational Chemist

• Solution-based/Virtual-screening/DB Search

• Task-based/Scaffold-Hopping

• Role-based/Medicinal Chemist

Description

BROOD - Query Generator is a tool for creating a Brood Query, that can be used with the BROOD - 3D Fragment Replacement floe to generate bioisosteric analogs by replacing specified portions of the Query with fragments that have similar shape and electrostatics, but with potentially novel connectivity and chemistry.

Promoted Parameters

Title in user interface (promoted name)

Inputs

Query Input (ui_result): Must be a query with valid 3D coordinates

• Required

• Type: fragment_input

Outputs

Query output (data_out): Output dataset containing BROOD query

• Required

• Type: dataset_out

• Default: Output BROOD query