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Computers + Chemistry: Some Thoughts from ACS San Diego

Posted on March 31st, 2016 by in Chemistry


I’ve just returned home from the 251st American Chemical Society (ACS) Meeting and Exposition in San Diego. While recovering from my jet lag, I took some time to write a few short lines about why I went, what I learnt, and some thoughts for the future.

So why did I go?

Three reasons. Firstly, I gave a talk during a 3-day “Data Summit” symposium, which was a central part of the ACS Chemical Information division’s meeting agenda. Secondly, while the ACS Meeting is very big – 14,000 people were supposed to go this year – it is a great place to catch up with colleagues in the industry, to see some old friends, and to see what is happening in the chemistry and chemical-information world. Finally, San Diego is a great place, the weather is great! It was snowing when I left Switzerland and so the opportunity for a few days in 20C weather was rather nice!

What did I learn?

Lots! The Data Summit was superb. Over 3 days there were sessions on the topics of Chemical Classification, Chemical Information, Informatics Application, Knowledge Representation Evolution, Informatics Evolution & Use, and Ontology Evolution & Use. The summit was organized by Evan Bolton (NIH, PubChem) and Stuart Chalk (University of North Florida) and they did an absolutely amazing job on getting all the participants together, defining the themes for the sessions, and more. Throughout the summit they also maintained notes and a running list of the challenges people described, including the day-to-day issues. I am looking forward to the short report of the sessions from Evan and Stuart, highlighting and sharing more insights about these problems.

Spending time with the various people at the summit reminded me of the both common problems and exciting opportunities faced by researchers in chemistry, with massive increases in the amount of information available but also new computer tools coming online to help researchers. I saw discussions on managing taxonomies and ontologies and making them “talk to one another”, the continued development of reading machine technologies, the automated indexing of large corpus of documents, and some very interesting papers on the applications of artificial intelligence. My own paper highlighted some of the issues we face and how we are tackling them, probably best summarized by four points which also point to how we approach product development:

  • a deep understanding of customer behaviour
  • providing leading content and data sets
  • providing sophisticated analytics
  • powerful technology

In 20 minutes it was very difficult to go into too much detail but I hope I managed to generate some interest.

What’s next?

Every year I come back from the ACS invigorated. The meeting is big, too big to see everything, and sometimes you feel lost in the sea of everything. And yet, I also always get to see some interesting talks, some new science, meet some interesting people and catch up with old friends. Certainly, I’ll be back for Philadelphia in August 2016 and look forward to seeing many of you there.




All opinions shared in this post are the author’s own.

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