Work is currently underway on a novelty feature that will first be exposed within the Approved Drugs app: honeycomb clustering, which is a greedy visualisation technique that is remarkably effective for examining how a particular chemical structure relates to a collection of compounds. Continue reading
Month: May 2015
XMDS and dragging content into other Mac apps
One of the things that one must become accustomed to when using a Mac regularly is that drag’n’drop is actually an effective way to get real work done. Two main use case scenarios are considered: getting graphics images of molecules into presentation tools (e.g. Pages or Keynote), and getting raw data into another cheminformatics tool (e.g. uploading an SDfile to a browser-based application). Both of these are now functioning in the pre-alpha version of XMDS (the OS X Molecular DataSheet), which essentially brings it to demo-ready status. Continue reading
Summer conference schedule
I’ve been out of the spotlight for awhile as far as scientific conferences go, but this summer-of-2015 it’s all back in form, with three in a month long window:
- 12-14 July: Green Chemistry & Engineering (Washington D.C.) – “Green chemistry in chemical reactions: Informatics by design“
- 19-24 July: Gordon Research Conference/Computer Aided Drug Design (Vermont) – “CADD of the future: using tablets and phones for drug discovery, and learning from the parallel universe of consumer electronics” [poster]
- 16-20 August: American Chemical Society (Boston) – “Compact models for compact devices: Visualisation of SAR data using mobile apps” and “Anatomy of a chemical reaction: Dissection by machine learning algorithms”
If you’re going to be attending any of these, perhaps I will see you there. If not, the materials will be going up on slideshare shortly thereafter…
Medicinal Chemistry Toolkit app, now with structures and calculations
The Royal Society’s Medicinal Chemistry Toolkit app has been up on the AppStore since late last year, but a couple days ago it got updated with some major new functionality: an interactive tool that allows a structure to be drawn, and various properties to be calculated from it. If you can’t guess who supplied the sketcher and the structure-derived calculations, you’re probably not a regular on this blog. Continue reading
Cheminformatics 2.0 