OVERVIEW
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.
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 structure generation
- 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
VALIDATION
Our validation experiments show that SPROUT is able to regenerate structures of known drugs, and
due to its exhaustive exploration of the search space it routinely suggets novel solutions with
higher predicted binding affinity than the known inhibitors.
RECENT SUCCESS STORIES
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Keymodule Ltd.
