Discovery collection includes various focused libraries. The selection process for these sets involves identifying active ligands/inhibitors as prototypes existing in the patent and research literature or databases and performing bioisosteric replacement strategies, e.g. a known peptide ligand may be substituted with a small non-peptide peptidomimetic.
Using “privileged” scaffolds as building blocks is advantageous in synthesis of derivatives for discovery libraries, particularly in the cases when no small molecule ligands known for the target and no structural information is available. Privileged structures are defined as chemical scaffolds present in many biologically active ligands and determining the molecule’s specificity (Evans et al., 1988). For enriching IP potential of these libraries, we have applied the privileged scaffolds approach and implemented structural morphing of privileged structures based on functional equivalents of their constituent hetero atoms. Then a similarity search based on these strategies is conducted within ChemDiv’s collection for possible augmentation of the rational set.
Other techniques include computer-assisted 3-D pharmacophore matching and when possible, in silico docking experiments. The directed synthesis of new chemotypes with functionality mimicking recognition elements (shapes, “warheads”) of known active ligands/inhibitors has also been performed. In some cases, proof of concept has been established with in-house biological data.
A special effort has been made to select respective compounds and synthetic templates with good IP potential, as deduced from Beilstein, SciFinder and Markush sub-structure searches. The special rules of ChemDiv’s medchem filters (MCF) ensure the high quality and drug-like properties of selected molecules.
Our targeted libraries are quarterly updated with novel proprietary compounds that provide our pharma clients with unique approach to establish partnership in the file enrichment and special discovery projects.
Examples of the focused libraries utilized for assembly of Targeted Diversity set:
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