First (I have never blogged much about risk and hazard), I am not an toxicological expert nor a regulator. I have deepest respect for both, as these studies are one of the most complex ones I am aware off. It makes rocket science look dull. However, I have quite some experience in the relation chemical structure to properties and with knowledge integration, which is a prerequisite for understanding that relation. Anything I do does not say what the right course of action is. Any new piece of knowledge (or technology) has pros and cons. It is science that provides the evidence to support finding the right balance. It is science I focus on.

The case

The AD national newspaper reported spilling of the compound with the name GenX in the environment and reaching drinking water.

Bethany Halford adds some history about the sessions (see part #1):

I believe Stu Borman was the first to cover the Division of Medicinal Chemistry’s First Time Disclosures symposium for C&EN, but it was Carmen Drahl who began the practice of hand-drawing and tweeting the clinical candidates as they were disclosed in real time. This seems like an oddball practice to folks who aren’t at the meeting.

At the American Chemical Society meetings drug companies disclose recent new drugs to the world. Normally, the chemical structures are already out in the open, often as part of patents. But because these patents commonly discuss many compounds, the disclosures are a big thing.

Now, these disclosure meetings are weird. You will not get InChIKeys (see doi:10.1186/s13321-015-0068-4) or something similar. No, people sit down with paper, manually redraw the structure.

Enjoying my Saturday morning (you'll can actually track down that I write more blog posts then, than any other time of the week) with a coffee (no, not beer, Christoph). Wanted to complete my Scholia profile (gree work by Finn, arxiv:1703.04222, happy to have contributes ideas and small patches) a bit more (or perhaps that of the Journal of Cheminformatics), as that relaxes me, and nicely complements rerunning some Bioclipse scripts to add metabolite/compound data to Wikidata (e.g. this post).
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This blog deals with chemblaics in the broader sense. Chemblaics (pronounced chem-bla-ics) is the science that uses computers to solve problems in chemistry, biochemistry and related fields. The big difference between chemblaics and areas such as chem(o)?informatics, chemometrics, computational chemistry, etc, is that chemblaics only uses open source software, open data, and open standards, making experimental results reproducible and validatable. And this is a big difference!
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