Making every SAR point count: the development of Chemistry Connect for the large-scale integration of structure and bioactivity data.
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.
DECS Computational Sciences, AstraZeneca R&D Mölndal, S-431 83 Mölndal, Sweden. sorel.muresan@astrazeneca.com
Sorel
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Muresan
Plamen
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Petrov
Christopher
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Southan
Magnus J
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Kjellberg
Thierry
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Kogej
Christian
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Tyrchan
Peter
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Varkonyi
Paul Hongxing
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Xie
D019295:Computational Biology / Q000379:methods; D016208:Databases, Factual; D055808:Drug Discovery / Q000379:methods*; D006801:Humans; D004364:Pharmaceutical Preparations / Q000737:chemistry*; D010600:Pharmacology; D013329:Structure-Activity Relationship
D004364:Pharmaceutical Preparations