IUPAC/InChI joins the Microsoft BioIT Alliance

On the CHMINF-L mailing list it was reported that the IUPAC InChI/InChIKey project joins Microsoft BioIT Alliance. Quoting:

The establishment of the BioIT Alliance in April 2006 by Microsoft and leading organizations in the life science industries was very much a reflection of this scenario, and the Alliance has now been extended to include a major Scientific Union, the International Union of Pure and Applied Chemistry (IUPAC). The importance of IUPACs contribution to the enterprise lies primarily in the responsibility of this organization for establishing standards for transmitting chemical information.

I am political quite illiterate, and have no idea why the BioIT Alliance could not use InChI or InChIKey without this mashup. However, I am comforted in the knowledge that the IUPAC InChI/InChIKey project will make sure the Microsoft will not use the InChIKey as drug identifier, which would give very nice (but letal) Millenium-bug like situations when that unlike key clash was found ;)

Red/Yellow, FDA alerts and other properties

Yvonne Martin recently wrote about, in her experience, what works and what does not work in chemoinformatics/computational chemistry (DOI:10.1002/qsar.200610102). She based her conclusions on the 17 month usage of services provided via webpages at Abbott. In that period, almost 3 million (unique?) molecules were processed, for which the following properties were requested most, among a few others:

• red/yellow alerts
• FDA mutagenicity alerts
• logP
• Rule-of-Five
• pKa
• total polar surface area
• solubility

Some of these can be calculated easily, and I tend towards adding those to the Molecules section of Chemical blogspace. The red/yellow and FDA mutagenicity alerts require me to define a list of substructures, and suggestions are most welcome.

Martin discusses the limited accuracy of the computational calculation of LogP, pKa and other properties, but concludes that they are nevertheless used in deciding which compounds to synthesize.

Organic Chemists?

Now, these properties are mostly pharma oriented, and, therefore, I would like the organic chemists on our blogspace what properties you would like to see added.