American Chemical Society meeting: Autumn 2018 Boston

ACS time is sneaking up on us, as it tends to do: in about 2 months from now – August 2018 – a large proportion of the world’s chemistry community will be converting in Boston, including myself. This particular city is probably my favourite venue, simply by virtue of being such a massive hub for various forms of chemistry and derived industries, such as small molecule drug discovery.

My presentation will be on the Wednesday:

Paper ID 2972556 / CINF 150
Title Bringing assay protocols into the age of informatics
Session Drug Discovery: Cheminformatic Approaches
Section Division of Chemical Information
Time 1:30pm, Wednesday 22 August 2018

As for the last couple of meetings, I will be presenting aspects of the BioAssay Express project, on behalf of Collaborative Drug Discovery. Our team has been quietly expanding in numbers and working hard making the product more powerful and more polished, so there are lots of new features to talk about!


Bond Artifacts: cheminformatics and aesthetics for inorganic structures

bondartifact1Cheminformatics for inorganic/organometallic compounds is the perennial afterthought that oft appears in the future work section, but never seems to get implemented: exotic bond types can be drawn in a way that is pleasing to other inorganic chemists but meaningless to computers, or in some cases vice versa, but never both. This article explores an approach to achieving such harmony. Continue reading