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CNS BBB Library ChemDiv Inc..

Published byΦοίβος Λαιμός Modified over 5 years ago

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Presentation on theme: "CNS BBB Library ChemDiv Inc.."— Presentation transcript:

1 CNS BBB Library ChemDiv Inc.

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

3 Knowledge Progression & Selection
3 Reference Compounds > 20K ► 2D-Topological analogues ► Kohonen-based modeling ► BBB profiling CNS Library >17K ► 2D-clustering procedure ► isosteric and bioisosteric morphing ► singeltones assignment ► >600 Templates Design ► Focus on novel chemistry ► MedChem Filters FOCUS ON NOVEL CHEMISTY CNS-active agents claimed since 2010

4 Reference Compounds (Examples)
Disclosed since 2010

5 Methodology for Compound Selection
Kohonen-based in silico modeling Ref cmpds: >600 molecules with exp. determined BBB permeability BBB Permeability av. classification power: 87% Descriptors: MW, LogP, HBA, HBD, Sp3, Zagreb, PSA, Ss GREEN – BBB(+) ref cmpds BLUE – BBB(-) ref cmpds Points – compounds from CNS library. More than 90% are localized in BBB(+) areas or in proximity to the BBB(+)-associated neurons of high priority

6 Descriptor Distributions
6

7 Validation of CNS Library ChemDiv’s Design & Activity (PubMed Examples)

8 CNS Library Statistics
Diversity in Heterocycles: 1085 unique heterocycles Clusters (Tanimoto metrics, min cmpds per cluster – 10, similarity threshold 0.6): 397 Singeltones: 11245 Av. structures in cluster: 15 Screens: 11938 Diversity: 0.85 Basic aliphatic nitrogen: 42.5% cmpds Diversity Plot

9 Examples of Scaffolds 11

10 Examples of Compounds 12

11 Thank you

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