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
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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