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 calculations
    Default: Failed Output for BROOD - 3D Fragment Replacement
  • Output Dataset (dataset_out) : Output dataset of successful calculations
    Default: Output for BROOD - 3D Fragment Replacement