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Submitted to Inam ul Haq
Submitted by M.Atif (3048)
University of Education Okara camous
•Introduction
•Overview
•Diagrammatically description
•Summary
•Reference
 The ChEMBL database contains compound
bioactivity data against drug targets. Data can be
filtered and analyzed to develop compound
screening libraries for lead identification during drug
discovery. ChEMBL version 2 (ChEMBL_02) was
launched in January 2010, including 2.4
million bioassay measurements covering 622,824
compounds, including 24,000 natural products. This
was obtained from curating over 34,000 publications
across twelvemedicinal chemistry journals.
Stereochemistry not stored in V2000
format (though present in .cdx).
 The drug is a dipeptidyl peptidase-4-resistant glucagon-like
peptide-1 dimer fused to human albumin.
 Schematic representation of the albiglutide (EMA)
jkkkk 6
Take the x-axis as parallel to
the line through the top two
chair atoms or through the
bottom two chair atoms.
Δy positive: wedge
Δy negative: hash
Then remap chair to
homotropous hexagon.
In the boat case, the
substituent further up the
page is the wedge, while
the one further down the
page is the hash,
regardless of whether
bridgehead or not.
1. Identify mean bond
length and chair centroid.
2. Snap ring atoms to a
regular-hexagonal grid.
3. Remove superfluous
hydrogen atoms.
4. Only mark stereo on a
single substituent if they
are paired (cf. Grice).
•Different problem from structure layout
in general.
•The structure we end up with is, in
many important respects, fine.
•Preserve drawing conventions—
aglycones being on the top right hand
side.
●http://cvsp.beta.rsc-us.org/ [01.27.2015]
●http://www.ebi.ac.uk/chembl[01.27.2015]
●http://www.drugbank.ca[01.27.2015]

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Chembl

  • 1. Submitted to Inam ul Haq Submitted by M.Atif (3048) University of Education Okara camous
  • 3.
  • 4.  The ChEMBL database contains compound bioactivity data against drug targets. Data can be filtered and analyzed to develop compound screening libraries for lead identification during drug discovery. ChEMBL version 2 (ChEMBL_02) was launched in January 2010, including 2.4 million bioassay measurements covering 622,824 compounds, including 24,000 natural products. This was obtained from curating over 34,000 publications across twelvemedicinal chemistry journals.
  • 5. Stereochemistry not stored in V2000 format (though present in .cdx).
  • 6.  The drug is a dipeptidyl peptidase-4-resistant glucagon-like peptide-1 dimer fused to human albumin.  Schematic representation of the albiglutide (EMA) jkkkk 6
  • 7. Take the x-axis as parallel to the line through the top two chair atoms or through the bottom two chair atoms. Δy positive: wedge Δy negative: hash Then remap chair to homotropous hexagon.
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  • 9. In the boat case, the substituent further up the page is the wedge, while the one further down the page is the hash, regardless of whether bridgehead or not.
  • 10. 1. Identify mean bond length and chair centroid. 2. Snap ring atoms to a regular-hexagonal grid. 3. Remove superfluous hydrogen atoms. 4. Only mark stereo on a single substituent if they are paired (cf. Grice).
  • 11. •Different problem from structure layout in general. •The structure we end up with is, in many important respects, fine. •Preserve drawing conventions— aglycones being on the top right hand side.