Immunological Library

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Presentation transcript:

Immunological Library ChemDiv Inc. 2017

Knowledge Mining Sources PubChem Database Thomson Integrity Scientific publication & Patents Protein Data Bank SciFinder

Knowledge Progression & Selection Reference Compounds > 5K ► 2D-Topological analogues ► Similarity search ► 3D-Pharmacophore + docking ► Expert opinion Immunological Library >7K ► 2D-clustering procedure ► isosteric and bioisosteric morphing ► singeltones assignment ► >100 Templates Design ► Focus on novel chemistry ► MedChem Filters FOCUS ON NOVEL CHEMISTY

Targets for immunological library PD-1/PD-L1 P2X7 http://www.epicentrx.com/?page_id=601 doi: 10.5314/wjd.v5.i2.72 CXCR4 TLR-8,9 doi:10.1038/leu.2008.299 http://www.invivogen.com/review-tlr9-agonists Targets: Chemokine receptors, Toll-like receptors, P2X7, PD-1/PD-L1,IDO1, TDO, Arginase and more…

Examples of reference compounds PD-1/PD-L1 P2X7 CXCR4 TLR-8,9

Methodology for Compound Selection CXCR4 ligand IDO1 ligand TLR-9 ligand Tanimoto similarity Scaffold design Sudstructure searching PD-L1 inhibitor 3D pharmacophore and docking. Reference PD-L1 inhibitor (green) and Chemdiv ligand (brown) pose inside protein

Descriptor Distributions

Immunological Library Statistics Diversity 0.79 Unique heterocycles 463 № of clusters 422 (sim 0.5, min size 5) Singletones 2180 Average № of structures per cluster 13 Diversity of database

Examples of Compounds

Thank you