ChemDiv’s Compound Inventory includes various Focused Libraries. The selection process for those includes a) identifying active ligands/inhibitors as prototypes existing in the patent and research literature or databases and b) performing bioisosteric replacement strategies (e.g. a known peptide ligand may be substituted with a small non-peptide peptidomimetic), thus designing novel scaffolds for their further production or follow up analogs search within ChemDiv’s Compound Inventory.
We also actively use “privileged” scaffolds as building blocks in synthesis of further derivatives, particularly in cases when no small molecule ligands are known for targets and no structural information is available. Privileged structures are defined as chemical scaffolds present in many biologically active ligands and determining molecule’s specificity (Evans et al., 1988). To manage the IP potential of these libraries we also implement structural morphing of such privileged structures using functional equivalents of their constituent atoms.
Other techniques include computer-assisted 3-D pharmacophore matching and – when possible – in-silico docking studies. We also routinely synthesize such new chemotypes that contain these mimicking recognition elements (shapes, “warheads”) of known active ligands/inhibitors.
A special effort is also made when selecting respective compounds and synthetic scaffolds with good IP potential based on Reaxys and SciFinder sub-structure search score. Before final release into any given Focused Library all compounds are subject to analysis by ChemDiv’s in-house medicinal chemistry filters (MCFs) to ensure their drug-like properties and also make them amenable for further development.
ChemDiv’s Focused Libraries are quarterly updated with novel proprietary compounds. The latest releases of Focused Libraries include, but are not limited to:
• Antibacterial Library
• Antiviral Library
• GPCR Family Library
• Ion Channels Family Library
• Kinase Platform Library
• Anti-Inflammatory Library
• Anti-Mitotic Library
• Apoptotic Library (Anti- and Pro-)
• Chemokines Library
• CNS Set
• HDAC Library
• Mitotic Kinases Set
• Monoamine Transporters Library