American Chemical Society meeting: Fall 2017 Washington D.C.

bae_bayesiansThe autumn ACS meeting is coming up next month, and I will be presenting two talks:

  • Sunday (20/Aug) 10:30-10:55am: Presentation in Division of Chemical Information (Open Structures: Current Issues & Future Plans) – Representing molecules with minimalism: A solution to the entropy of informatics
  • Wednesday (23/Aug) 10:50am: Presentation in Division of Chemical Information (Drug Discovery: Cheminformatic Approaches) – Autonomous model building with a preponderance of well annotated assay protocols

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XMDS with MolPress

xmds_molpress06Last week’s post mentioned the MolPress plugin for WordPress running on an actual website ( The purpose of the plugin is to add a convenient use case for incorporating chemical data into an article, and having it rendered as a diagram that’s just as good as a dedicated picture. This fusion of machine & human readable content is desperately lacking in the realm of chemical data communication of all kinds, from electronic lab notebooks to the peer-reviewed literature. Continue reading

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