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Immunological Library

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Presentation on theme: "Immunological Library"— Presentation transcript:

1 Immunological Library
ChemDiv Inc. 2017

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

3 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

4 Targets for immunological library
PD-1/PD-L1 P2X7 doi: /wjd.v5.i2.72 CXCR4 TLR-8,9 doi: /leu Targets: Chemokine receptors, Toll-like receptors, P2X7, PD-1/PD-L1,IDO1, TDO, Arginase and more…

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

6 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

7 Descriptor Distributions

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

9 Examples of Compounds

10 Thank you

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