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 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
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