Sunday, May 21, 2006

Cheminformatics meeting

On Friday I met with my grad student Dave Strumfels to discuss the cheminformatics and automation aspects of UsefulChem.

Dave has made some very nice progress on using VBA in Excel to process information from our UsefulChem-Molecules blog. A click of a button in Excel populates a spreadsheet with the SMILES code for each molecule then puts an image, molecular weight, finds hits in Chmoogle and a bunch other useful stuff.

We discussed the ongoing online chemistry conference CONFCHEM, especially the discussion on the use of jmol. We set a plan to implement the following:
  1. incorporate a jmol view of molecules in the molecules blog
  2. provide a jmol view of the enoyl reductase enzyme and one of the inhibitors sitting in a pocket
  3. use Bioclipse to successfully view an existing CMLRSS feed
  4. using VBA in Excel, generate a CMLRSS feed of the molecules blog and view it in Bioclipse


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