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

被引：60

作者：

Muresan, Sorel ^{[1
]}

Petrov, Plamen ^{[1
]}

Southan, Christopher ^{[2
]}

Kjellberg, Magnus J. ^{[3
]}

Koger, Thierry ^{[1
]}

Tyrchan, Christian ^{[3
]}

Varkonyi, Peter ^{[1
]}

Xie, Paul Hongxing ^{[1
]}

机构：

[1] AstraZeneca R&D, DECS Computat Sci, S-43183 Molndal, Sweden

[2] AstraZeneca R&D, R&D Informat, S-43183 Molndal, Sweden

[3] CVGI AstraZeneca R&D Molndal, S-43183 Molndal, Sweden

来源：

DRUG DISCOVERY TODAY | 2011年 / 16卷 / 23-24期

关键词：

COMMERCIAL DATABASES; INFORMATION; COMPLEMENTARITY; TAUTOMERISM; MANAGEMENT; KNOWLEDGE; DRUGS;

D O I：

10.1016/j.drudis.2011.10.005

中图分类号：

R9 [药学];

学科分类号：

1007 ;

摘要：

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.

引用

页码：1019 / 1030

页数：12

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