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Optimize hit compounds within the target's active site


SPROUT-HitOpt is specifically designed to aid in the hit optimization process of drug discovery.

There are two ways to perform hit optimization in SPROUT-HitOpt:
  • Core Extension:
    Core extension allows you to explore different regions of a receptor's binding site by adding monomers to a core molecule. SPROUT-HitOpt uses a set of synthetic chemistry rules to identify "reactive functional groups" on a core molecule as possible extension points. At these extension points, monomers from a user-defined monomer library is systematically added to the core molecule to generate new compounds. Monomers are joined to the core structure via synthetic reactions.
  • Monomer replacement:
    Monomer replacement uses retrosynthetic analysis to identify monomers within one or more bound ligands. These monomers are then replaced in combinatorial fashion by structurally related molecules taken from a monomer library to create new molecular structures.


  • Is a sopshisticated tool to optimize hit compounds
  • Opens the crystal structure of target molecules in PDB format
  • Has an advanced 3D graphical visualisation tool for displaying the detected target site regions, the generated structures, the protein receptor and the boundary surface
  • Offers two modes of hit optimization: core extension and monomer replacement
  • Provides tools to define your core molecule by importing a structure and modifying it
  • Enables to generate your own customized monomer libraries
  • In both modes, performs a systematic and exhaustive search to produce all the solutions that satisfy the steric constraints
  • Core extension applies synthetic reactions to join monomers to the core structure
  • Provides an option to perform the core extension process remotely on a cluster by distributing the search among nodes
  • Offers tools to help you select the structures of your interest based on
    • binding affinity scores
    • structural complexity scores
    • substructure search
  • Saves the results into PDB, MDL SDfile and Postscript formats
  • Supports multi-session hit optimization. This can be done by saving the results into SPROUT's internal file format which can be reloaded at a later time in order to review your results


Supported operating systems:

  • Linux
  • Mac OS X