American Chemical Society meeting: Spring 2017 San Francisco

ACS_BAEPoster_20170318I’m much looking forward to the impending meeting, which starts this weekend. For anyone who is going to be attending, I’ll be making an appearance in several preordained locations:

  • Sunday (2/Apr) 7-9pm: Poster in Division of Medicinal Chemistry, West Hall – Moscone Center: Bioassay protocols: Semantic annotation to enable informatics (see thumbnail)
  • Monday (3/Apr) 8:15am: Presentation in Division of Chemical Information, Metropolitan II – Park Central SF: Expanding the target dimension: How to visualize a lot of SAR
  • Friday (7/Apr) 10:15am: CDD special event, American Bookbinders Museum SF: Assay informatics with the BioAssay Express (BAE): when protocols are machine readable, good things happen

And as well, I will be found lurking around the Collaborative Drug Discovery booth (#1620) in the expo haul at key moments, particularly during the lunchtime rush.


BioAssay Express: crowd curation now technically possible

bae_crowd1Until earlier this week, the public facing instance of the BioAssay Express was basically read only: we carried out our curation exercises by passing files around. As of now, though, it is possible to authenticate yourself using ORCID and submit your annotations. From that point your changes will be stored in a special holding bay until they are approved. This feature is enabled on the beta preview version. Continue reading

MolPress: collections of structures & data

molpress_collection1The previous post introduced the insertion of molecules into a WordPress document. Now the plugin goes one further: collections of data – either simple tables of structures, text & numbers, or higher order datasets like scaffold breakdowns – can now be inserted into a blogpost. As with molecular structures, the prevailing philosophy is to have the data encoded in machine readable format and dynamically converted into something visual at the time of presentation. Continue reading