chem-bla-ics: August 2019

Finding potential reviewers using Scholia

First, if you like to learn more about Scholia, check this list of previous posts.

Now, yesterday I had to invite reviewers for a submission to the Journal of Cheminformatics. This can be hard, and is harder when more authors are involved, from multiple institutes. Existing tools by publishers (including SpringerNature) do not exceed in detecting possible CoIs. In fact, they already have trouble finding authors with expert knowledge. This is where I come in. But it's easy to overlook possible CoI. Anecdotally, I once send our a review request by accident to a reviewer sitting in the same corridor.

So, I want safety checks. The more, the better. Same institute/city? Better not. Published together in the past three years? Maybe. Currently collaborating? No one checks joined grants.

Aug

References, citations, and bibliographies. Oh, and tools and formats and APIs.

Give an explorer some tools, and they will study things, they will find new (or better) answers. Every scientist, boy/girl scout, teacher knows this. Give a kid a ball, and they will invent a game. Give them a magnifier, and they will explore a new world.

In the first two, hundreds of years of science, the instruments where physical things, and often the instrument is merely the human brain.

Aug

Structure of colibactin elucidated

Structure elucidation is still a thing. C&EN reported yesterday that a team has published the structure of colibactin (doi:10.1126/science.aax2685), previously not known, despite the major human health impact (cancer). Now, since the article did not seem to have a SMILES, InChI, InChIKey, or even an IUPAC name, I hope I redrew it correctly (see right). The manuscript and supplementary information is, btw, massive in experimental data.

Aug

Contributing to Climate Research?

As a chemist/biologist, my day-to-day work is not really related to climate research. Yet, the effects of the crisis are, of course. I have been pondering how I could contribute my small bits. And after some weeks, I realized that I could repurpose the Zika Corpus idea developed by Daniel Mietchen. And, of course, then there is our Scholia project, where annotation of research articles are visualized.

Aug

Nanoinformatics page in Wikipedia

This spring I contributed to a joined project, coordinated by the NanoWG, to write a Wikipedia article about nanoinformatics (funded by NanoCommons). I dived into digging up the history of the term nanoinformatics, and isolate a few early sources where the terms was first used, coined if you like. At the same time, the page needed to give an encyclopedic summary of the research field.