Internet-based public domain databases containing chemical compounds have grown in number, capability and content in recent years. There are now many databases containing millions of chemical compounds associated with different types of data including chemical names, properties, analytical data, and with associated mapping to proteins, assay data, clinical information and so on. These disparate data sources suffer from one common issue – quality of data. This presentation will provide an overview of our efforts to source the appropriate structural representations for 200 top-selling drugs from public domain sources. This intra- and inter-laboratory comparison of approaches, processes and necessary agreements exposed the challenges associated with aggregating structure-based data. The project also provided data regarding the distribution of quality issues associated with many of the community’s popular databases.

1. Structure representations in public chemistry databases: The challenges of validating the chemical structures for 200 top-selling drugs Antony Williams ACS Denver September 2011

6. Stop Whining – Fix it

8. Standards : Structure Standardization

9. Standards : Structure Standardization

10. Standards : Structure Standardization

11. Collaboration

12. Then this won’t happen…

14. Top 200 Drugs on Wikipedia http://en.wikipedia.org/wiki/List_of_bestselling_drugs

19. Different Approaches

20. Different Approaches

21. Different Approaches

22. Different Approaches

23. Choose a Starting Point

24. Comparisons

26. Structure Representations

27. Representing Racemates

28. Representing Racemates - Formoterol

29. Racemic Mixtures

30. Racemic Mixtures X

31. “ The First 10”

33. Proof of Concept Data Curation Sharing

34. SciDBs.com (Coming soon)

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