BROOD - 3D Fragment Replacement¶
BROOD - 3D Fragment Replacement is a lead generation tool designed to generate new and diverse compounds that satisfy
isosteric and chemical feature constraints while also incorporating synthetic feasibility. Starting
with a hit or lead molecule, BROOD generates bioisosteric analogs by replacing user-specified portions
of the lead with fragments that have similar shape and electrostatics, but with potentially novel
connectivity and chemistry. Fragments and scaffold couplings are derived within the scope of a known
chemical space, based on the specified
Brood Fragments Database.
The default Brood Fragments Database named ‘brood-database-chembl-xxx.tar.gz’ is available in organizational data, where xxx is a version number.
Extra Required Parameters
- Query Input (fragment_input) :
- Fragment Database file (file_in) : Brood fragment database, from which fragments and scaffold couplings to be derived
- Failed Dataset (dataset_out) : Output dataset of failed calculationsDefault: Failed Output for BROOD - 3D Fragment Replacement
- Output Dataset (dataset_out) : Output dataset of successful calculationsDefault: Output for BROOD - 3D Fragment Replacement