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Trying to squeeze sense out of chemical data

Archive for June, 2010

Lightning Talks at the Fall ACS (Boston)

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Another ACS is coming up this fall in Boston. As in the past there’ll be lots of symposia in various divisions,on various topics. But common to all of them is the fact that they were submitted nearly 6 months ago and in most cases talk about work that is already published.

While the ACS meetings usually have some pretty interesting symposia and talks, it’s not always the best venue for getting breaking news. So to address this, CINF will be holding a short session consisting of lightning talks – 6 minute talks, strictly timed (think of loud bells and maybe even a fog horn) on any topic related to cheminformatics and chemical information.

Lightning talks are certainly fun (see Ignite for example). But it wouldn’t be fun if we had to hear 6 minute synopses of old work. So, for this session, we’re not going through PACS. In fact we’re going to accept submissions from July 17 to Aug 7. The expectation being that speakers are going to talk about recent developments and not rehash old work.

This is an experimental symposium, so we’ll likely have just 8 to 10 speakers. But I’m excited as this a brand new format and should be a lively session. Hopefully, the cheminformatics crowd can put on a good show! (Or as the Ignite motto states: ‘Enlighten us, but make it quick‘).

I’ve included the full announcement below

For the 2010 Fall meeting in Boston, CINF will be running an experimental session of lightning talks – short, strictly timed talks. The session does not have a specific topic, however, all talks should be related to cheminformatics and chemical information. One of the key features of this session is that we will not be using the traditional ACS abstract submission system, since that system precludes the inclusion of recent work in the program.

So, since we will be accepting abstracts directly, the expectation is that they be about recent work and developments, rather than rehashes of year-old work. In addition, talks should not be verbal versions of posters submitted for this meeting. Given the short time limits we don’t expect great detail – but we are expecting compact and informative presentations.

That’s the challenge.


  • Talks should be no longer than 6 minutes in length. At 6 minutes, you will be asked to stop.
  • Use as many slides as you want, as long as you can finish in 6 minutes
  • Talks should not be rehashes of poster presentations
  • Talks will run back to back, and questions & discussion will be held of off until the end

If you haven’t participated in these types of talks before here are some suggestions:

  • No more than three slides for a 5 minute talk (but if you can pull of 20 slides in 6 minutes, more power to you)
  • Avoid slides with too much text (and don’t paste PDF’s of papers!)
  • A single chart per slide and make sure labels are readable at a distance


Aug 23, 2:45 PM

Submissions run from July 17 to Aug 7


Boston Convention & Exhibition Center, Room 155. You can get a map of the concourse here


  • Send in an abstract of about 100 – 120 words to
  • We will let you know if you will be speaking by Aug 15 and we will need slide decks by Aug 20
  • You must be registered for the meeting
  • Note that the usual publication/copyright rules apply
  • We will encourage live blogging and tweets (if we have net access)

Written by Rajarshi Guha

June 30th, 2010 at 3:38 am

Posted in cheminformatics

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CDKDescUI Update

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Version 1.0.5 of the CDK descriptor calculator is now available. This version updates the command line batch mode to allow one to calculate a specific set of descriptors (as opposed to all or say, topological). The selected descriptors are specified using an XML file, which can be generated in the GUI mode – fire up the calculator in GUI mode, check the selected descriptors and then save the selection. You can then specify the selection file via the -s option.

Written by Rajarshi Guha

June 27th, 2010 at 10:06 pm

Posted in software,cheminformatics

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Update to the fingerprint Package

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I’ve just uploaded a new version of the fingerprint package (v3.3) to CRAN that implements some ideas described in Nisius and Bajorath. First, the balance method generates “balanced code” fingerprints, which given an input fingerprint of N bits, returns a new fingerprint of 2N bits, such that the bit density is exactly 50%. Second, bit.importance is a method to evaluate the importance of each bit in a fingerprint, in terms of the Kullback-Liebler divergence between a collection of actives and background molecules. In other words, the method ranks the bits in terms of their ability to discriminate between the actives and the background molecules.

Written by Rajarshi Guha

June 3rd, 2010 at 1:07 am