SPROUT is an effective tool for the design of drug-like,
biologically active molecules.
It is an interactive system that can assist in several
stages of the structure-based rational drug design process.
The system is modularised and offers automatic methods
for solving a number of problems in drug design.
The user maintains control and is able to guide and
modify each module for maximum versatility.
The individual modules serve the following functions:
Binding pocket identification in the solvent
accessible surface of the protein complex
Identification of favourable hydrogen
bonding, metal bonding and hydrophobic regions
or target sites within the binding pocket
Docking of functional groups to
target sites to form starting fragments for
Fragment joining to build skeletons
from the starting groups by satisfying the
steric constraints of the binding pocket
Scoring and sorting the solutions on
binding affinity, complexity anaysis to
estimate synthetic feasbility,
searching for substructures