Making every SAR point count: the development of Chemistry Connect for the large-scale integration of structure and bioactivity data

Sorel Muresan, Plamen Petrov, Christopher Southan, Magnus J Kjellberg, Thierry Kogej, Christian Tyrchan, Peter Varkonyi, Paul Hongxing Xie

Research output: Contribution to journalArticlepeer-review

Abstract / Description of output

The increase in drug research output from patent applications, together with the expansion of public data collections, such as ChEMBL and PubChem BioAssay, has made it essential for pharmaceutical companies to integrate both internal and external 'SAR estate'. The AstraZeneca response has been the development of an enterprise application, Chemistry Connect, containing 45 million unique chemical structures from 18 internal and external data sources. It includes merged compound-to-assay-to-result-to-target relationships extracted from patents, papers and internal data. Users can explore connections between these by searching using drug names or synonyms, chemical structures, patent numbers and target protein identifiers at a scale not previously available.

Original languageEnglish
Pages (from-to)1019-30
Number of pages12
JournalDrug Discovery Today
Volume16
Issue number23-24
DOIs
Publication statusPublished - Dec 2011

Keywords / Materials (for Non-textual outputs)

  • Computational Biology
  • Databases, Factual
  • Drug Discovery
  • Humans
  • Pharmaceutical Preparations
  • Pharmacology
  • Structure-Activity Relationship

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