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:
||2972556 / CINF 150
||Bringing assay protocols into the age of informatics
||Drug Discovery: Cheminformatic Approaches
||Division of Chemical Information
||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!
The interactive sketcher feature in WebMolKit now has a more accessible demo page at molmatinf.com/webmolkit.html. Continue reading
Last week I had the pleasure of representing Collaborative Drug Discovery at the BioIT World Hackathon, themed around FAIR data principles. Continue reading
After a bit of inattention, the MolPress project has received some important new features: chemical objects are rendered within the editor itself, and there’s a better onboarding process for bringing in reactions. Continue reading
Two new features have been added to the XMDS macOS app lately (see beta & AppStore): fine control of atom/bond geometry from a dialog box, and automatic display of atom oxidation state. Continue reading
The most recent version of XMDS has a couple of useful new features: creating an abbreviation out of a group of atoms automatically reuses known labels, and there’s now an RDfile export feature for datasheets with the reaction Experiment aspect. Continue reading
Cheminformatics 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