The selection process for our Focused Libraries 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 Focused Libraries are montly updated with novel proprietary compounds that provide our valuable clients with unique approach to establish partnership in the file enrichment and special discovery projects.

 

New Libraries:

Small Molecule Inhibitors of β-Catenin Signaling Library – 10,132 compounds.

Bromodomains Library – 6,912 compounds.

MEF2-HDAC Library – 6,400 compounds.

Peptidomimetic Library – 14,161 compounds

SH2 PTB Focused Library – 8,202 compounds

 

Popular Libraries:

Akt-Targeted Library – 13,650 compounds

Antimitotic Library – 10,917 compounds

Autophagy-Targeted Library – 19,190 compounds

CXCR4-Targeted Library – 11,524 compounds

GSK3β-Targeted Library – 4,991 compounds

Hsp90-Targeted Library – 14,225 compounds

KRAS-Targeted Library – 11,316 compounds

MDM2-p53 Library – 22,319 compounds

NFkb-Regulators Library – 3,104 compounds

PI3K-Targeted Library – 15,683 compounds

 

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Compounds in this Library: