Thursday, June 28, 2007

CombiUgi Web Service

Rajarshi's CombiUgi Web service is now available to generate up to 2 million SMILES of Ugi products.

Just dump the lists of the starting materials in SMILES format into the appropriate boxes, select clean SMILES and hit Generate Products.

It turns out that there was a little glitch in the results from the previous library of 68,000 compounds. All of the compounds required 2-naphthyl isocyanide. Although this compound is indeed in the Sigma-Aldrich catalogue, it is not in stock and will take 4-6 weeks to get here.

In trying to shorten the iterations of the science loop, we've removed that compound and only included those that were available for next-day shipping. We then added some more starting materials to give a 500,000 compound library.

Rajarshi will run this larger set through his algorithm predicting anti-tumor activity. If it turns out that none of the new compounds are predicted to be more active than the naphthyl derivatives, we'll have to place the order and wait. Otherwise, we will just move on.

Now things are getting interesting. This 500,000 compound library is open and available to anyone to run through their own filtering and ranking algorithms. For example, docking against malarial enoyl reductase would be useful to us but so could docking against any of the other proteins related to disease processes (e.g. as listed by Find-A-Drug).

Also, because Rajarshi's web service is open, anybody can create their own Ugi product libraries.

As I've said before, we would be willing to collaborate with bioinformatics groups and synthesize some of these products for any reasonably justifiable end, as long as everyone is willing to work openly.


At 9:29 AM, Blogger ChemistryGuy said...

like your blog.
im starting a Q & A style science blog.
stop by and make comments / suggestions.


Post a Comment

<< Home

Creative Commons Attribution Share-Alike 2.5 License