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Storing data: Classification schemes – Chemical entities

Storing data: Classification schemes – Chemical entities. Chemical Structure Code. Level 1 No. of rings in core ring system 2. Level 2 No. of ring systems 4. Level 3 Framework ID 4KS69A6. Level 4 Scaffold ID 24GGV3N7. Level 5 Molecule ID 3A5J8HY.

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Storing data: Classification schemes – Chemical entities

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  1. Storing data: Classification schemes – Chemical entities Chemical Structure Code Level 1 No. of rings in core ring system 2 Level 2 No. of ring systems 4 Level 3 Framework ID 4KS69A6 Level 4 Scaffold ID 24GGV3N7 Level 5 Molecule ID 3A5J8HY 2 . 4 . 4KS69A6 . 24GGV3N7 . 3A5J8HY

  2. Storing data: Classification schemes – Chemical entities Chemical Structure Code Level 1 No. of rings in core ring system 2 Level 2 No. of ring systems 4 Level 3 Framework ID 4KS69A6 Level 4 Scaffold ID 24GGV3N7 Level 5 Molecule ID 3A5J8HY 2 . 4 . 4KS69A6 . 24GGV3N7 . 3A5J8HY

  3. Storing data: Classification schemes – Chemical entities Chemical Structure Code Level 1 No. of rings in core ring system 2 Level 2 No. of ring systems 4 Level 3 Framework CGI 4KS69A6 Level 4 Scaffold ID 24GGV3N7 Level 5 Molecule ID 3A5J8HY 2 . 4 . 4KS69A6 . 24GGV3N7 . 3A5J8HY

  4. Storing data: Classification schemes – Chemical entities Chemical Structure Code Level 1 No. of rings in core ring system 2 Level 2 No. of ring systems 4 Level 3 Framework CGI 4KS69A6 Level 4 Scaffold CGI 24GGV3N7 Level 5 Molecule CGI 3A5J8HY 2 . 4 . 4KS69A6 . 24GGV3N7 . 3A5J8HY

  5. Storing data: Classification schemes – Chemical entities Chemical Structure Code Level 1 No. of rings in core ring system 2 Level 2 No. of ring systems 4 Level 3 Framework CGI 4KS69A6 Level 4 Scaffold CGI 24GGV3N7 Level 5 Molecule CGI 3A5J8HY 2 . 4 . 4KS69A6 . 24GGV3N7 . 3A5J8HY

  6. Related compounds to NF-kB pathway: Database content NF-kB database 66 molecules 54 scaffolds 44 frameworks CSC ATC

  7. Related compounds to NF-kB pathway: ATC vs CSC ATC (Therapeutic level) A10 CSC (Scaffold level) CGI

  8. Related compounds to NF-kB pathway: ATC vs CSC

  9. Related compounds to NF-kB pathway: ATC vs CSC 1.1.3NV8E33.3KMXF9H A03 Functional Gastrointestinal Disorders A07 Antidiarrheals, Intestinal Antiinflammatory/Antiinfective Agents B01 Antithrombotic Agents C05 Vasoprotectives D08 Antiseptics and Disinfectants D11 Other Dermatological Preparations G02 Other Gynecologicals M01 Antiinflammatory and Antirheumatic Products M02 Topical Products for Joint and Muscular Pain N01 Anesthetics N02 Analgesics R02 Throat Preparations

  10. Related compounds to NF-kB pathway :ATC vs CSC 1.1.3NV8E33.3KMXF9H

  11. Related compounds to NF-kB pathway: ATC vs CSC C05, D08, N01, R02 N01 B01 D11 A03 G02, M01, M02 N02 A07 N02

  12. Related compounds to NF-kB pathway: ATC vs CSC Update of NFkBdb 66 compounds 110 compounds A01, A03, A05, A06, A07, A10, A11, A12, A14 B01, B03, B05 C01, C02, C03, C04, C05, C07, C09, C10 D08, D09, D11 G01, G02, G03 H02 J01, J04, J05 L01, L04 M01, M02, M04, M05 N01, N02, N03, N04, N05, N06, N07 P01, P02, P03 R02, R06, R07 A03, A07 B01 C05 D08, D11 G02 M01, M02 N01, N02 R02 12 47 therapeutic levels

  13. Related compounds to NF-kB pathway: ATC vs CSC Update of NFkBdb NF-kB database 110 molecules 91 scaffolds 66 frameworks Scaffolds analysis 74 scaffolds ----- 1 Mol / 1 Scf Mol/Scf 8 4 3 2

  14. Related compounds to NF-kB pathway: ATC vs CSC glucosamine M01 M Muscular and Skeletal Disorders ibuprofen G02, M01, M02 sulindac M01 flurbiprofen M01, M02, S01

  15. Related compounds to NF-kB pathway: ATC vs CSC Binding Mode Hypothesis Putative Same Target

  16. Related compounds to NF-kB pathway: ATC vs CSC MN-ATCdb M01 Antiinflammatory and Antirheumatic Products M02 Topical Products for Joint and Muscular Pain N01 Anesthetics N02 Analgesics

  17. Related compounds to NF-kB pathway: ATC vs CSC MN-ATCdb M01 Antiinflammatory and Antirheumatic Products M02 Topical Products for Joint and Muscular Pain N01 Anesthetics N02 Analgesics 193 molecules 112 scaffolds 64 frameworks

  18. Mol/Scf 32 8 5 4 Related compounds to NF-kB pathway: ATC vs CSC MN-ATCdb M01 Antiinflammatory and Antirheumatic Products M02 Topical Products for Joint and Muscular Pain N01 Anesthetics N02 Analgesics 193 molecules 112 scaffolds 64 frameworks Scaffolds analysis

  19. Related compounds to NF-kB pathway: NFkBdb vs. MN-ATCdb MN-ATCdb NFkBdb 110 molecules 91 scaffolds 66 frameworks 193 molecules 112 scaffolds 64 frameworks 17 Scaffolds in common 1 1 2 3 1 4 1 1 1 1 2 1 2 1 1 1 1 3 1 1 1 2 8 33 1 1 1 2 1 1 1 1 1 2 Different molecules in both DBs Same molecules

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