![SureChem and IBM in PubChem
(2 Example Patents)!
SureChem Total: 776! IBM Total : 527!
US583593, Inhibitors of squalene
synthetase and protein
farnesyltransferase. Abbott !
478
298
229
SureChem Total: 832 ! IBM Total: 239!
686
146
93
WO-1994018188-A1 !
4-hydroxy-benzopyran-2-ones and 4-
hydroxy-cycloalkyl[b]pyran-2-ones
HIV protease inhibitors, Upjohn!](https://image.slidesharecdn.com/acsfall2012presentation-final-120820132723-phpapp01/85/SureChem-Integrating-with-public-and-proprietary-data-sources-ACS-Fall-2012-11-320.jpg)
Uploaded bySureChem
SureChem - Integrating with public and proprietary data sources (ACS Fall 2012)
The document discusses the integration of patent chemistry with various public and private non-patent research resources, highlighting the capabilities of SureChem's database which includes 20 million annotated patent records and 12 million unique chemical structures. It emphasizes the importance of linking public data, providing search features, and enabling data exports, which collectively enhance researchers' ability to access and analyze chemical information. The conclusion states that SureChem's deposition into PubChem will significantly enhance the scope of public patent chemistry and support advancements in drug discovery and chemical biology.
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SureChem - Integrating with public and proprietary data sources (ACS Fall 2012)
- 1. Integrating patent chemistrywith public and private non-patent research resources Nicko Goncharoff ACS Fall 2012 Andrew Hinton, PhD 19 August Christopher Southan, PhD
- 4. SureChem Data Collection! Databaseof automatically mined structure data from text and images! ! • 20M annotated US, EP, WO full text records and Japan patent abstracts! I! • 12M unique chemical structures! • MEDLINE – 19M abstracts (coming Q4)!
- 5. ª Free resourcefor researchers! ª Professional search needs! ª Enables linking to public and ª Data export, alerts, patent family proprietary content search, chemical relevance filters…! ª API or Data Feed access to chemistry & full text! ª Integrate with internal databases & workflows
- 6.
- 7. Public Patent ChemistryLandscape!
- 8. Current Patent SourcesIn PubChem! 4000000 3.7 M 3500000 3000000 Numbers of SID's 2.3 M 2500000 2000000 1500000 1000000 500000 280 K 10 K 0 EPO(Sling) Chemicalize.org IBM Thomson Thompson Pharma
- 9. Patent & LiteratureSources in PubChem ! The Big Three Thomson Pharma,! ChEMBL + ! patents and literature ! PubMed + Journals! 3,756,283! 918,077! 41% lead-like! 45% lead-like! 3,291,940 281,920 515,745 52,975 129,448 67,437 2,113,169 IBM, pre-‐2000 patents 2,369,481 32% lead-‐like
- 10. SureChem to DepositAll Structures* into PubChem - 2012! • 1976 to present • Deposition of structures only • View related patents in SureChemOpen • *Some filtering of common chemistry likely
- 11. SureChem and IBMin PubChem (2 Example Patents)! SureChem Total: 776! IBM Total : 527! US583593, Inhibitors of squalene synthetase and protein farnesyltransferase. Abbott ! 478 298 229 SureChem Total: 832 ! IBM Total: 239! 686 146 93 WO-1994018188-A1 ! 4-hydroxy-benzopyran-2-ones and 4- hydroxy-cycloalkyl[b]pyran-2-ones HIV protease inhibitors, Upjohn!
- 12. Identifying Relevant Chemistry- IC50! US-20120035195-A1 BACE2, Hoffman LaRoche
- 13. Structures with IC50Values! US-20120035195-A1 PDF SureChemOpen Excel
- 14. Search IC50 Structuresin PubChem! search
- 15. SureChem Unique Contribution! SureChem Pubchem 79 96 (ThomsonPharma , Chemicalize) Stage! No. of Structures! Available from SureChem (SC)! 1848! Pre-Exist in PubChem! 669! Pre-Exist – not from IC50 table! 573! Pre-Exist – from IC50 table! 96 (12 from TP + 84 via chemicalize.org)! Unique-SC with IC50! 79! Unique-SC – beyond IC50 table! 1100!
- 16. Identifying Relevant Chemistry! Patent US-20120035195-A1! http://opentox.informatik.uni- freiburg.de/ches-mapper/!
- 17. SureChem Chemical RelevanceFiltering! • Frequency counts of chemicals within patents • AddiHonal molecular property filtering i.e. Lipinski descriptors ! • Natural Language Processing – based indexing of Exemplified Compounds ! ! Automated indexing of Exemplified Compounds in text!
- 18. Conclusion! SureChem deposition intoPubChem will – Significantly expand public patent chemistry scope – Contribute unique and timely MedChem-relevant data – Enable open drug discovery and chemical biology – Advance progress toward a more open, federated chemical information network