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Framework-Scaffold-Molecule Hierarchy

.1HM3WJP. .0UYZEW4. .0UYZEW4. .47SVEYI. Framework ID. Scaffold ID. Molecule ID. Framework-Scaffold-Molecule Hierarchy. Current Status of the NR d b. Pathways. NR d b. 1260 Ligands. 502 Scaffolds. 270 Frameworks. 1A1 1A2 1B1 1B2 1B3 1C1 1C2 1C3

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Framework-Scaffold-Molecule Hierarchy

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  1. .1HM3WJP .0UYZEW4 .0UYZEW4 .47SVEYI Framework ID Scaffold ID Molecule ID Framework-Scaffold-Molecule Hierarchy

  2. Current Status of the NRdb Pathways NRdb 1260 Ligands 502 Scaffolds 270 Frameworks 1A1 1A2 1B1 1B2 1B3 1C1 1C2 1C3 1H1 1H2 1H3 1H4 1I1 1I2 1I3 2B1 2B2 3A1 3A2 3B1 3C1 3C2 3C3 3C4 Targets

  3. Ligand/Scaffold/Framework-Target Annotations Target Ligands Scaffolds Frameworks

  4. Ligand/Scaffold/Framework-Target Annotations Target / Pathway P02 P02 P07 P13 0B1 0B2 Ligands Scaffolds Frameworks P07 P13 5A2

  5. Ligand-Target-Pathway Annotations in NRdb

  6. Ligand/Scaffold/Framework-Pathway Annotations Pathway Ligands Scaffolds Frameworks

  7. Ligand/Scaffold/Framework-Pathway Annotations Pathway / Target Ligands Scaffolds Frameworks

  8. Structural analysis of NRdb ligands: scaffold level (NR) Scaffolds with maximum number of Target annotations

  9. Structural analysis of NRdb ligands: scaffold level (NR)

  10. Structural analysis of NRdb ligands: scaffold level (Pathway) Scaffolds with maximum number of Pathway annotations 11 P01,P04,P06,P07,P08,P13,P14,P15,P16,P19,P20 1B1,2B1 1B1,2B1,2B2 1B1,1B2,2B1,2B2 1B1,1B2,1B3,2B1,2B2 1B1,1B2,1B3,2B1 11 P04,P08,P09,P13,P14,P15,P16,P17,P18,P19,P20 1B1,1B2,1B3,1C1,1C3

  11. Structural analysis of NRdb ligands: scaffold level (Pathway) Scaffolds uniquely associated to one Pathway only Scaffolds NR-Annotations P02 11 3C3 5 3C3, 3C4 P08 19 1A1, 1A2 P13 5 1B2 1 1B3 5 1I2 P17 6 3B1 P020B1,0B2,3A1,3A2, 3C3 (no other pathway) P081A1 (no other pathway) 1B1,2B1 P130B2,1B1,1C1,1C2,1C3, 1H3,1H4,1I1, 1I3,5A2 1B2,1B3,1I2 (no other pathway) P17 1C1 3B1(no other pathway) Privileged structures for a Target and a Pathway

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