Online Resources to Support Open Drug Discovery Systems

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US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure

The document discusses online resources that can support open drug discovery systems. It outlines how pharmaceutical companies spend billions annually on R&D and how public domain data from sources like literature, patents and databases could provide high value. However, such data is difficult to integrate and navigate due to a lack of standards and interoperability between sources. The Open PHACTS project aims to address this by developing standards to semantically integrate drug discovery data from public and private sources.

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Online Resources to Support Open Drug Discovery Systems Antony Williams 3 rd Annual Drug Discovery Partnership: Filling the Pipeline, October 2011

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Openness and Quality Issues Williams and Ekins, DDT, 16: 747-750 (2011) Science Translational Medicine 2011

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The Stereochemistry challenge. 12500 chemicals with “missed” stereo

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Thank you Email: williamsa@rsc.org Twitter: ChemConnector Blog: www.chemspider.com/blog Personal Blog: www.chemconnector.com SLIDES: www.slideshare.net/AntonyWilliams

The internet now offers access to a myriad of online resources that can be of value to chemists working in the Life Sciences. While finding information online is, in many cases, a simple search away, the accuracy and validity of the associated data and information should be questioned. As more databases and resources are introduced online, and commonly not integrated to other resources, a scientist must perform multiple searches and then undertake the task of meshing and merging data. ChemSpider is a freely accessible online database that has taken on the challenge of meshing together distributed resources across the internet to provide a structure-based hub. It is a crowdsourcing environment hosting over 26 million unique compounds linked out to over 400 data sources. With well defined programming interfaces for integration ChemSpider has been integrated to many commercial and open software packages and is presently serving as the chemistry foundation for the IMI Open PHACTS project.

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Doing more with less resources used to be a situation common just for academic scientists. This is unfortunately still true for academics but we are seeing others facing many of the same challenges. With the squeeze on budgets and cost cutting resulting from recent worldwide economic challenges, the failure of many drugs to make it through the pipeline to the market, and the increasing costs associated with the drug development process, we are now seeing in the pharmaceutical industry a dramatic shift, perhaps belatedly, to have to accommodate similar challenges of doing more with less

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Online Resources to Support Open Drug Discovery Systems

1. Online Resources to Support Open Drug Discovery Systems Antony Williams 3 rd Annual Drug Discovery Partnership: Filling the Pipeline, October 2011

5. It is so difficult to navigate… What’s the structure? Are they in our file? What’s similar? What’s the target? Pharmacology data? Known Pathways? Working On Now? Connections to disease? Expressed in right cell type? Competitors? IP?

7. PubChem

8. ChEMBL

9. ChemSpider

10. SciDBs Wiki

11.

12. Pharma are accessing, processing, storing & re-processing Public Domain Drug Discovery Data

13. New trend: Set Data Free on the Web

14. Open Algorithms, Descriptors and Closed Data – Can We Unlock It?

15.

16.

17.

18.

19.

20.

21.

22. Linking “Flavors” of Chemistry

23.

24. Openness and Quality Issues Williams and Ekins, DDT, 16: 747-750 (2011) Science Translational Medicine 2011

25.

26.

27. The Stereochemistry challenge. 12500 chemicals with “missed” stereo

28.

29. NIST Webbook

30. PubChem

31. NPC Browser http://tripod.nih.gov/npc/

32.

33.

34.

35. Synonyms on PubChem

36. Data Proliferation

37.

38.

39.

40.

41. www.chemspider.com

42.

43.

44.

45. Thank you Email: williamsa@rsc.org Twitter: ChemConnector Blog: www.chemspider.com/blog Personal Blog: www.chemconnector.com SLIDES: www.slideshare.net/AntonyWilliams

Editor's Notes

( http://bioassayontology.org/)

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