BioAssay Express: downloading SAR datasets

bae_download2The last post described the addition of molecules to the BioAssay Express project, and alluded to the near term intention of making this actually useful for something. The first round of utility is now in place: the ability to select columns and download the molecules as a single SDfile, suitable for use as a structure-activity dataset. Continue reading

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BioAssay Express: now with molecules

bae_mol1In the previous post, I introduced the BioAssay Express project, which is based on the idea that when assay protocols are described using semantic annotations rather than just scientific text, a whole realm of software analysis becomes possible. Whenever there’s a bioassay experiment protocol at hand, chances are there are also some molecules with activity measurements not far away: which is the subject of this article. Continue reading

An overdue status update

Journal of Chemical Information and Modeling

It’s been awhile since I posted, but this welcome gift shown to the right reminded me to do so: one of the outputs from the honeycomb clustering algorithm is featured on the Journal of Chemical Information and Modeling cover page, for an article driven by Sean Ekins. My main contribution was the diagram technique, which hadn’t been described in the literature before, but has been demonstrated within the Approved Drugs and PolyPharma apps.

What I have been actively working on these last couple months has involved another sabbatical at the Collaborative Drug Discovery mothership in the San Francisco Bay Area, helping out with a number of R&D projects, but most significantly the BioAssay Express. This is a project you will be hearing about more in the near future: it has been somewhat on the down-low so far, despite being implemented in the open, with the entire project being deployed to a public internet-facing website with no security of any sort. It’s all about describing bioassay protocols using well structured terminology, rather than the rather retro best practice of writing everything down in scientific English jargon. Stay tuned for more.