Dr. Wendy Warr has Masters and Doctors degrees in Chemistry from the University of Oxford, England. She is a Chartered Chemist, a Fellow of the Royal Society of Chemistry, and a Fellow of the Chartered Institute of Library and Information Professionals. She has more than thirty years of experience with information systems and research computing, including almost twenty years in the pharmaceutical industry. She is a well-known and well-respected expert in the field of chemical information and her online reports and opinions are essential reading for chemists hoping to understand the changes in information that are currently underway.

Tell me how you moved from chemistry to chemical information.

After I finished my BA at Oxford, I was offered a job in the newly founded Experimental Information Unit at the University. I spent the summer learning to code structures into Wiswesser Line Notation (WLN) as part of a project to make ISI's Index Chemicus available to UK universities. After a few weeks I admitted that I had really wanted to work for a D. Phil. but had been put off by geographic and financial hurdles. I had married very young and after a year we bought a house in North Oxfordshire. The travelling and other costs were formidable in the bad old days when married women were given reduced grants. To cut a long story short, I did do the D. Phil. but I went on coding WLNs part time. So, when I qualified, I had the option of two alternative careers. For rather more than a year I did research in industry before Ernie Hyde persuaded me to join his team at ICI Pharmaceuticals at Alderley Park in Cheshire. ICI were earlier adopters of WLN and I was one of the few people in the UK who knew the lingo.

What did you get up to at ICI?

I ended up spending 20 years at ICI Pharmaceuticals, progressing from technical indexing into an IT department where I eventually became a systems analyst then a project leader. My final position was Manager of Information Services where I managed a sizeable section including research informatics, three libraries, literature and patent searching, the reports collection, and the compound store.

How has the world of chemical info changed since those days?

It's changed beyond recognition since 1972. We no longer have to code structures into WLN: graphical structure input is the norm and every end user has a PC. You can even access the CAS Registry system on your BlackBerry nowadays but it seems to be more of a gimmick than a necessity. I don't dispute the significance and usefulness of the SciFinder software though. It has revolutionized access to published information in the 21st century while MDL's software has dominated the proprietary information market in pharma. Sadly, never the twain will meet: integration is a non-starter. MDL's DiscoveryGate does aim to blend public information (including Beilstein) with proprietary but it is only just beginning to have an impact. Another current trend is the immense amount of chemical information that is now free on the Internet. NIH's PubChem is just one example.

What was the trigger for going it alone in 1992?

A planned reorganisation of my highly disparate empire and the realisation that staying in research management was not the best bet for someone who likes to be continually on the move exploring new trends and technologies. I did consider a number of alternative career options in 1991 but "going it alone" (in management consultancy) suits me best.

Your website suggests quite a wide brief, who are your "readers"?

The readers of my Web site are a pretty eclectic mixture, reflecting the wide variety of consultancy projects we undertake. Visitors include computational chemists, information professionals, publishers, venture capitalists, chemists in drug discovery, analytical chemists, professors, students, and database and software vendors.

How does being on the rosters of organizations such as CSA, ACS, and IUPAC affect work?

The American Chemical Society (ACS) is very close to my heart. I have been attending ACS National Meetings since 1977 and since then I have missed only six out of 58 meetings. I now publish reports based on those meetings. Many of the people I have met and worked with over the years have become real friends, not just business colleagues. I have been an Associate Editor of the ACS Journal of Chemical Information and Modeling (formerly JCICS) since 1989.

After a spell of service on the International Union of Pure and Applied Chemistry (IUPAC) Committee on Publications, I chaired the IUPAC Committee on Printed and Electronic Publications (CPEP) for six years, during which time I met lots of new colleagues and got involved in some very interesting projects, for example, the development of the IUPAC International Chemical Identifier (InChI), the establishment of spectroscopic data standards, and the use of XML in chemistry.

I'm glad you mentioned CSA Trust. It is a very worthy, not-for-profit, international organisation and I would really like to see more young people competing for the grants we give. Of course, donations are always welcome too!

How do you feel the information "revolution" is affecting scientists?

Access at the desktop is the norm. Libraries are fast disappearing from the bigger pharmaceutical companies and end users do most of their own searching (though information units still remain important for patents and "knowledge management"). Tools such as SciFinder and MDL ISIS/Isentris have had a huge impact on the bench chemist.

What's going to be the "next big thing?"

Electronic laboratory notebooks are currently a hot topic. "Workflow" is another buzzword. Drug discovery is a long, expensive, and risky venture, and scientists need decision support tools so that drugs that are not going to make it to market are ruled out as early as possible in the pipeline: the "fail early, fail cheap" concept. Software must fit into the scientist's preferred workflow and the right information must be delivered at the right time in the right place. "Content in context" is another theme: information cannot be considered in isolation from the software architecture that delivers it.

What other changes do you see afoot?

Learned societies often depend on their publishing operations to support member services and charitable works. Print revenues have been declining for years so the secret of a successful business model is to increase revenues from electronic products. In return, more readers can be served and all sorts of bells and whistles such as "live" chemical structures can be added. Newer journals such as ACS Chemical Biology are starting to use "Web 2" features. ACS CINF Division has podcasted a recent symposium on social software. However, it seems likely that there will always be some demand for print, if only for archival purposes. ACS will keep printing journals as long as readers and libraries demand print.

What's your take on the use of InChI?

There has been a lot of misinformed debate about the functions of SMILES, InChI, and the CAS Registry Number. InChI is open, not proprietary. It is a unique, digital name for a compound, but not a registry number. InChIs can be searched in Google and they open up all sorts of possibilities for open data exchange. These new identifiers have already been entered, or promised, in 10 or more databases but I don't imagine that they will be appearing in the CAS Registry in the near future.