Call for papers: cheminformatics workflows

The Journal of Cheminformatics is organising a Special Collection entitled “Biomedical Data Analyses Facilitated by Open Cheminformatics Workflows” which encourages researchers to publish their workflows for gathering, preparing, curating and cleaning data. This resonates well with a growing explicit awareness within the community that data quality isn’t just an important thing, it’s the important thing.

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Mixtures: a collection of online presentations

In the spring of 2021, writing from the comfort of my home office, it’s hard to even remember what it’s like to pack my bags and head out to stand in front of a room and tell people about what I’ve been doing lately. The delights of airport security, jetlag, hotel wifi and bad coffee are not exactly missed, but pretty much everything else is. Results do still get communicated, though, and one nice thing about delivering a webinar is that you can be pretty sure it will be recorded for the benefit of the whole internet for all time (or as may be the case, some of the time).

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Mapping drug target ontologies in BioAssay Express: a narrow use case for Excel

bae_excel_thumbThe BioAssay Express project captures a lot of public bioassay data using public ontologies, and quite often these ontologies overlap with each other: this happens particularly often with the target concept. We needed to map common terms between the Drug Target Ontology and Uniprot (via the Protein Ontology) with a mapping file. The amount of data involved was a little too much to do manually, but not quite enough to justify writing a custom script. Because it had to be done exactly once, the task was an ideal use case for Excel. Continue reading

New Molecular Materials Informatics website

MMIAs part of spring cleaning for the new decade of 2020, the website for Molecular Materials Informatics has been re-done. The original plan for the site in 2010 was to make it information rich, but a lot of it had gotten stale over the years: products appear, disappear and change. Now it’s more of a placeholder with links to projects that have their own sites wherever possible, e.g. documentation and open source projects are hosted on GitHub.