Depth-First: Grand Challenges in Cheminformatics

Grand Challenges in Cheminformatics

Rich Apodaca — Thu, 31 Jul 2008 09:33:00 +0000

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?

"Grand Challenges in Cheminformatics" by Egon Willighagen

Fri, 01 Aug 2008 01:53:37 +0000

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

"Grand Challenges in Cheminformatics" by Rajarshi Guha

Thu, 31 Jul 2008 23:47:15 +0000

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

"Grand Challenges in Cheminformatics" by Rich Apodaca

Thu, 31 Jul 2008 16:31:45 +0000

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...

"Grand Challenges in Cheminformatics" by Joerg Kurt Wegner

Thu, 31 Jul 2008 14:47:41 +0000

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?

"Grand Challenges in Cheminformatics" by Egon Willighagen

Thu, 31 Jul 2008 13:04:40 +0000

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