In silico (computer simulated) structure-based drug design is an efficient approach for identifying hit compounds that can bind to a target protein, and for optimizing this compound structure, in cases where the structure of the target protein is known precisely. When the ligand of the query protein is unknown, in silico screening procedure can help to identify compounds from a compound database. In cases where ligands are known and we would like to increase their inhibitory activity or change their scaffold, the computational hit/lead optimization and scaffold hopping procedures can be used to discover more optimum ligands. We have developed the hit/lead optimization method involving the addition, removal, or replacement of chemical groups in the hit molecule. This hit molecule is then used as a template.
The CCB staff offers expertise in a wide range of in silico structure-based drug design methods, such as:
- Finding new lead candidates from a known compound database.
- Hit/lead optimization for known ligands.
- Finding new scaffolds from known ligands.
