Tuesday, January 16, 2007

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.

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