ChemDiv Inc 2017 Knowledge Mining Sources PubChem Database Thomson Integrity Scientific publication amp Patents Protein Data Bank SciFinder 2 Knowledge Progression amp Selection Reference Compounds ID: 615888
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Slide1
Immunological Library
ChemDiv
Inc.
2017Slide2
Knowledge Mining Sources
PubChem Database
Thomson Integrity
Scientific publication &
Patents
Protein Data Bank
SciFinder
2Slide3
Knowledge Progression & Selection
Reference Compounds
>
5K
►
2D-clustering procedure
►
isosteric
and bioisosteric morphing
►
singeltones assignment
►
2D-Topological analogues
►
Similarity search
► 3D-Pharmacophore + docking► Expert opinion
► >100 Templates Design► Focus on novel chemistry► MedChem Filters
Immunological Library>7K
FOCUS ON NOVEL CHEMISTY
3Slide4
4
PD-1/PD-L1
P2X7
CXCR4
TLR-8,9
doi
: 10.5314/wjd.v5.i2.72
doi:10.1038/leu.2008.299
http://www.invivogen.com/review-tlr9-agonists
http://www.epicentrx.com/?page_id=601
Targets:
Chemokine receptors,
Toll-like
receptors
,
P2X7,
PD-1/PD-L1,IDO1, TDO,
Arginase and more…
Targets for immunological librarySlide5
5
PD-1/PD-L1
P2X7
CXCR4
TLR-8,9
Examples of reference compoundsSlide6
Methodology for Compound Selection
6
Sudstructure
searching
Scaffold design
CXCR4
ligand
TLR-9
ligand
IDO1
ligand
Tanimoto
similarity
3
D
pharmacophore
and docking
.
Reference PD-L1 inhibitor (green) and Chemdiv ligand (brown) pose inside protein
PD-L1 inhibitorSlide7
Descriptor Distributions
7Slide8
Immunological Library Statistics
8
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 databaseSlide9
Examples of Compounds
9Slide10
Thank you