1. Copyright OpenHelix. No use or reproduction without express written consent1

2. DrugBank A Database for Drug Discovery and Exploration Materials prepared by: Cynthia Perreault-Micale, Ph.D. Jennifer Williams, Ph.D. www.openhelix.com Updated: Q2 2011 Version 2.0

3. Copyright OpenHelix. No use or reproduction without express written consent3 DrugBank Agenda Introduction & Credits Basic Search & Results Browsing Specialized Search Tools Additional Search Options Summary Exercises DrugBank: http://www.drugbank.ca/

4. Copyright OpenHelix. No use or reproduction without express written consent4 Explore Drugs, Targets, & Enzymes ADRA1A protein target alfuzosin (blocks prostate hyperplasia) CYP3A4 metabolizing enzyme DrugBank - free, web-based tool - integrates cheminformatics with bioinformatics - in silico drug exploration & discovery -developed by David Wishart & team (University of Alberta)

5. Chemically-centered tools Clinically-centered tools Copyright OpenHelix. No use or reproduction without express written consent5 DrugBank Niche Breadth Depth Access: homepage “Help” menu, “Citing DrugBank”

6. Copyright OpenHelix. No use or reproduction without express written consent6 Statistics small molecules erythromycin, ibuprofen, minoxidil, etc. nutraceuticals food/plant extracts: ginseng, kava, St. John’s wort biotech drugs recombinant proteins, monoclonal antibodies, etc. Scroll to t ransporters, enzymes, carriers, link outs, & more

7. Copyright OpenHelix. No use or reproduction without express written consent7 DrugCards Drug Info Enzymes Targets Transporters Carriers Comments Many info fields Disclaimer on “About” page Drug Name

8. Copyright OpenHelix. No use or reproduction without express written consent8 DrugCard Data Fields, Descriptions, & Sources Many fields Explains each data field Sources Many Sources Available

9. Copyright OpenHelix. No use or reproduction without express written consent9 Extensive Browsing & Searching Options Basic & Advanced searches: Chemical, Interaction Sequence & more Browsing menu options: Drug, Therapeutics, SNPs, Pathways, Class, Association

10. Copyright OpenHelix. No use or reproduction without express written consent10 More About DrugBank

11. Copyright OpenHelix. No use or reproduction without express written consent11 DrugBank “Downloads” Full Database Structures Sequences

12. Copyright OpenHelix. No use or reproduction without express written consent12 DrugBank Agenda DrugBank: http://www.drugbank.ca/ Introduction & Credits Basic Search & Results Browsing Specialized Search Tools Additional Search Options Summary Exercises

13. Copyright OpenHelix. No use or reproduction without express written consent13 Basic Search http://www.drugbank.ca/ triptan click

14. Copyright OpenHelix. No use or reproduction without express written consent14 Text Query Results Specific topics Full DrugCard

15. Copyright OpenHelix. No use or reproduction without express written consent15 DrugCard Details DrugCard sections & color-coding Scroll to many fields pick-list

16. Copyright OpenHelix. No use or reproduction without express written consent16 Similar Structures Chemicals similar to Almotriptan

17. Copyright OpenHelix. No use or reproduction without express written consent17 DrugCard, Identification, part 1 wire-frame ball-and-stick space-fill Rotate

18. Copyright OpenHelix. No use or reproduction without express written consent18 DrugCard, Identification, part 2

19. Copyright OpenHelix. No use or reproduction without express written consent19 DrugCard, Taxonomy, Pharmacology jump to section of DrugCard

20. Copyright OpenHelix. No use or reproduction without express written consent20 DrugCard, Pharmacoeconomics, Properties

21. Copyright OpenHelix. No use or reproduction without express written consent21 DrugCard, References FDA Label

22. Copyright OpenHelix. No use or reproduction without express written consent22 DrugCard, Interactions Link to DrugCard

23. Copyright OpenHelix. No use or reproduction without express written consent23 DrugCard, Targets

24. Copyright OpenHelix. No use or reproduction without express written consent24 DrugCard, Enzymes, Comments Add or view comments Scroll to:

25. Copyright OpenHelix. No use or reproduction without express written consent25 DrugBank Agenda DrugBank: http://www.drugbank.ca/ Introduction & Credits Basic Search & Results Browsing Specialized Search Tools Additional Search Options Summary Exercises

26. Copyright OpenHelix. No use or reproduction without express written consent26 Browsing all drugs therapeutics gene SNP-drug interactions select drug-action pathways targets, enzymes, carriers & transporters chemical class http://www.drugbank.ca/

27. Copyright OpenHelix. No use or reproduction without express written consent27 Drug Browse Drug Categories: Display Features: Sort by: Browse menu Click for DrugCard

28. Copyright OpenHelix. No use or reproduction without express written consent28 Pharma Browse Major Category Minor Categories scroll for more click links to DrugCard Therapeutics Browse menu

29. Copyright OpenHelix. No use or reproduction without express written consent29 Geno Browse-ADR Gene-Drug Interaction Adverse Drug Reactions Drug Effects click Browse menu

30. Copyright OpenHelix. No use or reproduction without express written consent30 Geno Browse-FX Browse menu Drug Effects

31. Copyright OpenHelix. No use or reproduction without express written consent31 Pathway Browse Search pathways: Browse menu interactive pathway links to DrugCard Dicumarol

32. Copyright OpenHelix. No use or reproduction without express written consent32 Class Browse Browse menu Search drug classes: Acetaminophen Links to DrugCard

33. Copyright OpenHelix. No use or reproduction without express written consent33 Association Browse Browse menu Categories: Display Features:

34. Copyright OpenHelix. No use or reproduction without express written consent34 DrugBank Agenda DrugBank: http://www.drugbank.ca/ Introduction & Credits Basic Search & Results Browsing Specialized Search Tools Additional Search Options Summary Exercises

35. Copyright OpenHelix. No use or reproduction without express written consent35 Specialized Search Tools http://www.drugbank.ca/

36. Copyright OpenHelix. No use or reproduction without express written consent36 ChemQuery: Monoisotopic Mass 240241 ChemQuery search types Search results ranked by mass

37. Copyright OpenHelix. No use or reproduction without express written consent37 ChemQuery: SMILES SMILES: a machine-readable format of chemical structures Click CN1C=CN=C1S Type Adjust Search results ranked by score

38. Copyright OpenHelix. No use or reproduction without express written consent38 ChemQuery: Structure Search Search options

39. Copyright OpenHelix. No use or reproduction without express written consent39 ChemQuery: Draw a Chemical, Select Options Help Click Use tools to draw your chemical... Default options

40. Copyright OpenHelix. No use or reproduction without express written consent40 ChemQuery: Structure Search Results chemicals similar to phenol

41. Copyright OpenHelix. No use or reproduction without express written consent41 Interax Interaction Search http://www.drugbank.ca/ Multiple search types Example Acetaminophen; Allopurinol Click

42. Copyright OpenHelix. No use or reproduction without express written consent42 Interax Interaction Search - Interaction Lookup Sources links to DrugCards Key More info

43. Copyright OpenHelix. No use or reproduction without express written consent43 Interax Interaction Search - Multi Search Example Acetaminophen; Gefitinib Click Acenocoumarol; Dicumarol

44. Copyright OpenHelix. No use or reproduction without express written consent44 Interax Interaction Search - Food Interaction Example Acetaminophen; Allopurinol Click Sources

45. Copyright OpenHelix. No use or reproduction without express written consent45 DrugBank Agenda DrugBank: http://www.drugbank.ca/ Introduction & Credits Basic Search & Results Browsing Specialized Search Tools Additional Search Options Summary Exercises

46. Copyright OpenHelix. No use or reproduction without express written consent46 Additional Search Options http://www.drugbank.ca/

47. Copyright OpenHelix. No use or reproduction without express written consent47 Text Query Box Help & Example Text Query on every DrugBank page Click here for instructions Or here indication:gout “gout” in the indication data field : RESTRICT QUERY

48. Copyright OpenHelix. No use or reproduction without express written consent48 Text Query Results

49. Copyright OpenHelix. No use or reproduction without express written consent49 Searchable Text Fields Scroll down text query page Many searchable data fields

50. Copyright OpenHelix. No use or reproduction without express written consent50 Sequence Search Access http://www.drugbank.ca/

51. Copyright OpenHelix. No use or reproduction without express written consent51 Sequence Search For Searches: Enter sequence Set parameters Select drug type & database Click “Submit” submit http://www.openhelix.eu//cgi/tutorialInfo.cgi?id=35

52. http://www.drugbank.ca/ Copyright OpenHelix. No use or reproduction without express written consent52 Data Extractor

53. Copyright OpenHelix. No use or reproduction without express written consent53 Data Extractor Query Page - An Example default scroll Select field here Selected fields added here

54. Click Copyright OpenHelix. No use or reproduction without express written consent54 Data Extractor Results Results meet search criteria

55. Copyright OpenHelix. No use or reproduction without express written consent55 DrugBank Agenda DrugBank: http://www.drugbank.ca/ Introduction & Credits Basic Search & Results Browsing Specialized Search Tools Additional Search Options Summary Exercises

56. Copyright OpenHelix. No use or reproduction without express written consent56 DrugBank: a Deck of DrugCards alfuzosin (blocks prostate hyperplasia) ADRA1A protein target CYP3A4 metabolizing enzyme DrugCards Drug Name Many fields

57. Copyright OpenHelix. No use or reproduction without express written consent57 Browsing DrugBank Browse Drugs Browse Therapeutics Browse SNPs Browse Pathways Browse Targets, Enzymes, Carriers & Transporters Browse Chemical Class

58. Copyright OpenHelix. No use or reproduction without express written consent58 Searching DrugBank via Text benzene via Sequence via Chemistry Acetaminophen; Gefitinib Acenocoumarol; Dicumarol via All via Interaction

59. Copyright OpenHelix. No use or reproduction without express written consent59 DrugBank Summary chemical dataphysical datapharma databiology drug discovery drug development

60. Copyright OpenHelix. No use or reproduction without express written consent60 DrugBank Agenda DrugBank: http://www.drugbank.ca/ Introduction & Credits Basic Search & Results Browsing Specialized Search Tools Additional Search Options Summary Exercises

61. Copyright OpenHelix. No use or reproduction without express written consent61