This talk describes lessons learned from a 30-year career in Chemical Information Science, key influences and motivations, and signposts to the future for what we may expect. Work has changed from implicit knowledge of where to find information in books, through data stores, to the internet, and beyond to unimagined futures. The talk references the rise and fall of the UK pharmaceutical industry as a place to work, in line with changes to the provision of information to scientists. The nature of work is described in relation to the 2nd law of thermodynamics, and hopefully provides hope for the future of chemical information for the next generation.

1. David Walsh, Grail Entropix

2. What can we learn from our past, that equips us for the future?
This talk describes lessons learned from a 30 year career in Chemical Information Science, key influences and motivations, and signposts to the future that we may expect. It describes how work has changed from implicit knowledge of where to find information in books, through Data stores, to the internet, and possibly beyond. It references the rise and fall of the UK Pharmaceutical Industry as a place to work, in line with changes to the provision of information to scientists. The nature of work is described in relation to the 2nd law of thermodynamics, and hopefully provides hope for the future of chemical information in the next generation.

3. Career Influences

4. My Family
1895 Born Cork City 1913 Joined the Irish Volunteer Force 1914 Joined the British Army 1917 Survived Paschendaele 1917 Joined British Royal Navy Dover Patrol 1918-1920 Worked in Zeebrugge, Belgium 1920-1940 Survived the Depression with legal and not so legal jobs
1940- Bombed out of Dover, worked in a paper mill

5. My Grandfather
Demonstrated :
International approach
Pragmatism
Instinct for survival
“Fighting Irishman”
Hard work
Multiple skills
Found opportunities in the complex history of 20th Century

6. My Previous Lives
First job archaeologist aged 11 (£0.5/day)
Newcastle University BSc Biochemistry (1974-1977)
(Worked in a paper mill like my father and grandfather)
Essex County Libraries (1977-1978)
City University London MSc Information Science (1978-1979)
Wellcome Foundation, Dartford (1979-1987) (Now Rubble)
Royal Society of Chemistry, Nottingham (Closed)
Royal Society of Chemistry, Cambridge
University of Manchester MSc Bioinformatics (1993-1994)
Proteus Molecular Design (1994-1996) (Now an Audi Dealership)
Glaxo Wellcome Stevenage (now GSK)
Chiroscience (became UCB, Granta Park, now Pfizer Neusentis)
Merck Sharp & Dohme, Harlow, (Awaiting demolition)
Pfizer, Sandwich, 2000-2011 (Some buildings demolished)
Grail Entropix, Deal, 2011- (working from home, no threat of demolition, yet!)

7. New Scientist Magazine 29th April 1976
Wow! You can make a living out of this!

8. Wellcome Dartford, 1906-2010
My first job 1979-1987
Where the UK Pharmaceutical Industry
Becomes Urban Exploration

9. Royal Society of Chemistry
University of Nottingham
Science Park Cambridge
Burlington House, London
Chemical Abstracts Service
CAS-Online
STN

10. Proteus Molecular Design
A revolutionary Computer aided chemical and biomolecular design biotech company
Computer aided molecular design
Bioinformatics
Protein structure
Now, an Audi dealership

11. Merck, Harlow
In the process of being converted to a housing estate

12. Pfizer, Sandwich 2000-2011
“Inside these empty halls, there are ghosts!”

13. PFE v AZN
No comment!

14. Grail Entropix
We try to convert Randomness to order
We impose order from chaos
We are human machines (Jacques Monod)
We are entropically driven
Information, is particularly, subject to entropy
Without energy (= Hard Graft), these transformations cannot take place
“Thermodynamics is a funny subject. The first time you go through it, you don't understand it at all. The second time you go through it, you think you understand it, except for one or two small points. The third time you go through it, you know you don't understand it, but by that time you are so used to it, it doesn't bother you any more”.
A Semantic Mediawiki company covering Pharmaceutical patents

15. Grail Entropix & Semantic Mediawiki
Conversion of XML

16. Lessons Learnt.
Education is a lifelong component of a career
Few have the luxury of a job for life
Several of these companies no longer exist, physically or as businesses.
The world changes, radically, so you have to change with it
All experience is valuable
All experience is enjoyable (but perhaps, not at the time!)

17. Libraries – The Library of Babel
Jorge Luis Borges: A description of an infinity of combinations of words in books in an almost infinite number of rooms in a physical place, that some call the library
Where number of books is 1.956 x 101834097
To Infinity & Beyond!

18. Rosetta Stone
Champollion:
Conversion of Greek to Egyptian Coptic allows understanding of the pictorial language of Hieroglyphics
This metaphor also allows conversion of chemical nomenclature through notations, (WLN, Inchi etc) to the pictorial language of chemistry
Demotic
Coptic
English
Hieroglyphics
Smiles,
InChi’s
Chemical Structure
IUPAC

19. DNA
A molecule designed to store, transfer and convert information
Remarkably faithful and energy efficient, but, eventually, prone to failure

20. Markush
Many Markush definition described in patents and elsewhere, can describe and almost infinity of distinct chemical substances.
Work on Markush enumeration from Chemaxon, has regularly identified 1046 molecules – more than the number of atoms in the universe.

21. How we used to work
Books, Monographs
Abstract Journals
Data Dynamics teletype

22. Tips for searchers
Part seen, imagined part
Describe confidenently what you know
Leave out what you cannot describe confidently

23. Tips for searchers
Vulcan mind meld
Imagine yourself in the mindset of the organiser of information

24. Tips for Searchers
“Words don’t describe my meaning, Notes cannot spell out the score, Finding not keeping’s the best thing” Brian Ferry, Roxy Music, 2HB
Synonyms & spelling errors
Words really don’t describe meaning very well

25. Gamekeepers and Poachers
Information is owned, according to intellectual property law, or that ownership is transferred for the common good.
Whereas the opportunities may not be good for poachers, Gamekeepers still thrive, and the landowners do as they always have done, make money.

26. How we now work
Semantic Mediawiki
MySql, Sparql, PHP, Python, Triple stores
Name to structure
Ontology
Markush (touching Infinity)
Text mining
Big Data
Free data and Curated data; marrying unlike platforms
Creating Structured data from multiple data sources.
How we will work will become part of another undefined paradigm

27. Fee and Free
Gathering, Analysing, Storing and distributing information is entropically driven.
We expect to be able to derive payment for this work
We trade experience and effort for money
What if all information is available, free on the internet?
Somebody is paying for the conversion of data into information into knowledge
If information is free, do we have any redress against poor quality or omissions?

28. Lessons Learnt
Despite a period of managing, anticipating or resisting change, Web based tools and services are the only realistic option for Information retrieval (at the moment).
Increasingly, there is a requirement for structured, semantic data sets
Everyone is an information scientist, except, perhaps, those that were information scientists?
What are the USP’s for our profession?
Why should we exist?

29. USP’s
What we may take for granted, may be the keys to our utility
Our core skills are often unknown to us
We may find that we are good at seeking, assimilating, transforming data or information.
We translate information between languages and meta languages.
We create order out of chaos
We bring to our work, our collected experience and skill sets
Networking
Discernment
Inference
International Outlook
Some of us may be good at computing.

30. Future Proofing
Cheminformatics
Bioinformatics
Open Source, new computing languages, Wiki
Visualisation
Big Data
Marketing, Sales
Consultancy
Networking
Collaboration and Community
Languages
“The singularity”

31. For the future
A widely adopted common data format for chemical information exchange
More work on Markush, please!
Structured data exchange for merging chemical data, eliminating duplication, and identifying novelty,
Benchmarking quality for internet data sources.

32. The Singularity
Self assembling information
The activation energy for this is reducing
Entropically driven
Fear it, Follow it

33. Seek Beauty in all things

34. May all your data be structured!
Thanks for listening – It’s been emotional - David Walsh