11 March 2013

Cheminformatics, here I come

So as a phytochemist, what I tend to do is make an extract (usually solvent-based) of a plant, and then follow some sort of bioactivity-guided fractionation to get to pure bioactive compounds. Then I figure out chemical identity (dereplication) or the chemical structure (elucidation) using PDA, MS, NMR, etc...

The first question when doing this sort of work is: where to start? What plant to pick? There's lots of ways to go about that, and I won't get into it here... (traditional medicine, ethnobotany, chemotaxonomy, pharmacology, biochemistry, a hunch, etc.) Basically, I've done all that and now I'm going to try attacking it from a slightly different angle. Or maybe I'm going to use those same approaches, but try and automate it a little by farming some of the work out to my computer rather than rely solely on my own brain.


So I'm trying to teach myself new computer programs, and digging into the Web to find new resources. Virtual screening, protein modeling, docking, databases of virtual compounds... sounds so futuristic. But the term was coined in the early 1990s. Hmm... 

We'll see where this goes. At some point, maybe I'll talk about the programs I've started using. Right now I'm not at a place to pass judgement. Feel free to leave any comments on tutorials, programs, etc.

1 comment:

  1. Antony Williams (http://forum.chemspider.com/Default.aspx?g=posts&t=261) and Egon Willighagen (http://egonw.github.io/) have forgotten more about cheminformatics than most folks will ever know. Hope that helps.