ChemSpider Blog

The visit to the ACS Philly came to an end with a visit to see my friend and ChemSpider advisory group member Jean-Claude Bradley. I gave a live presentation of ChemSpider at the university and JC captured it with Camtasia and will be putting the full presentation on YouTube shortly. There were some funny moments including no hits on the first search I did only to note it was a misspelling.

Part of the presentation ended up in a discussion about Open Access publishers and I showed a live demo of our document markup system. JC posted this particular part of the presentation on YouTube already and named it the “ChemSpider revelation”.

I finished the day sitting in front of the Drexel chemistry department Varian Unity Inova 500MHz instrument with Jean-Claude Bradley and his student Khalid Mizra. It’s been a dozen years since I’ve run an NMR spectrometer but it was like getting on a bike. They’d been having problems with S/N on C13 spectra and a couple of hours later we’d calibrated pulses, changed decoupler modulation, optimized the decoupler offset, calibrated the power and were getting spectra in a few dozen scans relative to overnight runs. It was great to be polarized again sitting near a magnet…I admit I have missed it!

The Distributed Structure-Searchable Toxicity (DSSTox) Database Network is a project of EPA’s National Center for Computational Toxicology, helping to build a public data foundation for improved structure-activity and predictive toxicology capabilities. The DSSTox website provides a public forum for publishing downloadable, structure-searchable, standardized chemical structure files associated with toxicity data.

Ann Richard is the principal for this project, someone I really respect and acknowledge as one of the people in the domain of open chemistry data who has a specific focus on quality. Working with a very small team over the past few years the data associated with DSSTox has been stringently examined.

Their EPA DSSTox Structure-Browser, developed from available structure-viewing freeware and open-source programming tools delivers a simple, easy-to-use structure-searching capability through the chemical inventory of published DSSTox Data Files.

In their latest rollout of the DSSTox Browser they have provided new structure-based link-outs to external websites to assist users in directly accessing structure-related content and capabilities on external public websites of potential interest to the DSSTox user community. Link-out from the DSSTox Structure Browser is based on InChIKey (conforming to ChemSpider conventions for InChIKey generation).