Grand Challenges in Cheminformatics 5

Posted by Rich Apodaca Thu, 31 Jul 2008 09:33:00 GMT

Indiana University will host a workshop titled "eScience for Cheminformatics and Drug Discovery 2008." Among the topics to be covered is "grand challenges in cheminformatics."

From Wikipedia, a "grand challenge" is "a fundamental problem in science or engineering, with broad applications, whose solution would be enabled by the application of high performance computing resources that could become available in the near future." The term has also been used more loosely to mean any fundamental problem whose solution would significantly open up a field for further advance.

If you had to pick just one, what's the most important grand challenge in cheminformatics?

Comments

Leave a response

  1. Egon Willighagen Thu, 31 Jul 2008 13:04:40 GMT

    Easy. The biggest challenge is to calculate (not count) how many unique chemical structures one can make given a molecular formula.

  2. Joerg Kurt Wegner Thu, 31 Jul 2008 14:47:41 GMT

    Depends on who asks?

    Chemist, Computer scientist, Drug Designer, and after that the questions is how many people can work on this question and which professional level do they have?

  3. Rich Apodaca Thu, 31 Jul 2008 16:31:45 GMT

    Here's one that was published recently in JCIM: Aqueous Solubility Prediction.

    Ironically, the data and supporting material are only published in image or PDF format...

  4. Rajarshi Guha Thu, 31 Jul 2008 23:47:15 GMT

    Actually, their data is publicaly available on their website (linked to from the article)

  5. Egon Willighagen Fri, 01 Aug 2008 01:53:37 GMT

    Rich, I've set up a Blue Obelisk project to organize approaching the challenge with open source tools; to see how far we come:

    http://blueobelisk.sourceforge.net/wiki/BLUEO

Comments