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Trying to squeeze sense out of chemical data

Back from Boston

with 2 comments

Another ACS National Meeting, this time in Boston, is over and I’m finally home. I gave two talks, one on issues surrounding the data deluge in modern drug discovery and another one on structure activity landscapes. There were a number of great sessions in CINF, COMP and MEDI, with some thought-provoking talks. I especially liked a talk given by Birte Seebeck, in which they abstracted the idea of SALI (which focuses on structural features of ligands) to one that considers interactions betwen a ligand and a receptor – thus identifying activity hotspots within a protein site that actually cause the activity cliffs. The idea is somewhat similar to SiFT’s, but differs in that it takes into account the SAR. (As a side note, I discovered that one of our landscape papers is in the Top 25 in Drug Discov. Today). Gerry Maggiora gave a very thought provoking talk on the topic of activity cliffs,  highlighting the fact that there’s a lot of open questions that need to be looked at in this area. Ant Nicholls of spoke on the disconnect between molecular modeling in academia industry. His three suggestions: rigorous statistics training, stop government funding for all but basic research and all remaining funding must have an experimental component.

I also met up with a number of old friends, met some people with whom I’d only had email or FriendFeed conversations and made new friends. We had a Blue Obelisk dinner, with Christoph awarding a Blue Obelisk to Nina Jeliazkova. This time round, we got a whole restaraunt to ourselves, thanks to Christoph, so conversations was much easier! Also the financial contribution towards the dinner from Bob Belford and Harry Pence was very much appreciated.

At this meeting I finally got round to making use of Twitter – it turns out it was quite useful for keeping running notes during a talk, as well as keeping track of other parallel sessions. Thanks to Egon for those extra tweets (though maybe Egon and I were being a bit obssesive!?). A quick hack I put together just before the meeting allowed Tweeters to visualize the Twitter stream emanating from the ACS meeting as a word cloud. Obviously, it works better with more people tweeting, but cute nonetheless.

As always, CINF hosts some great receptions and this meetings’ ones were no exception. Though the weather didn’t cooperate, the convention center was pretty nice in providing free wireless. This came in especially useful as we had a speaker with three talks in our program but was unable to make it to the meeting. With the wireless available, we successfully connected with him over Skype, and with me switching slides, were able to have him present (audio and video) his work. Definitely not a trend we want to encourage, but for emergencies, “Skype talks” are great!

At this meeting I also organized an experimental symposium consisting of lightning talks – 8 minutes talks on arbitrary (but hopefully interesting) topics in chemical information and cheminformatics. While we only had 5 speakers, we had a great set of talks – I’m still amazed at how Richard West got through 24 slides in 7 minutes so smoothly! While it could have been publicized better, we got a lot of good feedback and will be running a revamped version in Denver, next fall.

Overall a pretty good meeting, and my last meeting as CINF Program Chair. I had a great time in this role, and with the help of a very capable Program Committee, I think we were able to successfully develop interesting multidisciplinary programs over the last four meetings. As I step down, Rachelle Bienstock from the NIEHS will take over as Program Chair, and I wish her all the best. However, I’m not done with CINF just yet :) I’ve been elected as Chair-Elect of CINF for 2011 so will be switching roles (though I certainly hope to continue contributing to the CINF program in the future).

I’ll end with three suggestions for the ACS: 1. Seriously consider letting divisions to drop Thursdays 2. Reduce registration fees & do a better job on hotel rates 3. Fix the meetings to one or two places (preferably San Francisco).

Update: I had misstated Anthony Nicholl points from his presentation. The post is updated to the correct that.

Written by Rajarshi Guha

August 27th, 2010 at 2:54 am

Posted in cheminformatics

Tagged with ,

2 Responses to 'Back from Boston'

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  1. Hi. Any chance you could share the source to your twitter word-cloud http://rguha.net/atv/atv.html (or re-tool it to search for #AIChEAnnual for a week?) It was fun to watch during ACS, and the AIChE Annual conference starts on Sunday…

    Richard West

    5 Nov 10 at 9:27 pm

  2. The code is located at https://github.com/rajarshi/ACS-Twitter-Visualization

    You should only need to change line 34 in atv.html if you want to run it locally.

    However, I updated my site to search for the AIChE hashtag, so you can just use the current URL if you like

    Rajarshi Guha

    12 Nov 10 at 1:54 pm

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