The title of this post comes from an article published in a special virtual issue on the theme “ Physical Organic Chemistry: Never Out of Style “[cite]10.1021/acs.joc.5c00426[/cite] There, Paul Rablen presents the case that the amount of o (ortho) product in electrophilic substitution of a phenyl ring bearing an EWG (electron withdrawing group) is often large enough to merit changing the long held rule-of-thumb for EWGs from

An LLM Chat Plants the Seed To come up with small projects to do in preparation for job interviews (contact me if you need a cheminformatics scientific software developer!), I interactively asked ChatGPT for suggestions. It suggested The Murcko Scaffolds Blog Post I wrote code to find the Murcko scaffold for a set of molecules, then determine the count of unique scaffolds. That answered the ChapGPT challenge.

The past is powerful evidence for arguments about the present.

A recent report by the Dutch RIVM, PFAS in the blood of the Dutch population (doi:10.21945/RIVM-2025-0094), writes that seven PFAS compounds are found in blood samples of all tested people. Another nine compounds are found in at least 1-in-10 people. Because there is relevant data in the report on the 28 studied PFAS compound, I wanted to have the report more FAIR than it is on the website. Why this report?

Expanded from a post on X, which I felt didn’t do a good job expressing all of what I meant.

Depending on your exact definition of doing science, keeping track as precise as possible of your observations is an essential part of doing science. The precision should be high enough that mistakes are obvious. This pattern is, of course, not limited to doing science and we see this in open source development too. Unfortunately, in the modern way of doing science, this is not getting the attention it should get.

This are just a few insights I have got from some of the talks I attended. As usual, this does not represent a report on the WATOC congress itself, but simply some aspects that caught my personal eye. Frank Neese talked about his Bubblepole approximation for large molecules.[cite]10.1021/acs.jpca.4c07415[/cite] And he was not kidding – large.

This tutorial shows two ways to accomplish skeletal editing reactions in the RDKit: By using Reaction SMARTS or atom editing. As my collaborator Dr. Phyo Phyo Zin posted in How to Use Skeletal Editing in Drug Discovery: Key Benefits &

One thing I was still missing in BioHackrXiv was a place with an overview of: 1. all biohackathons, 2. all preprints linked to a biohackathon, 3. an RSS feed for new papers of a biohackathon.

The WATOC congresses occur every three years. WATOC25, the 13th in a series which started in 1987  takes places tomorrow in Oslo, Norway, The day before the main event there is something new – a session just for early career researchers or “Young WATOC”. As an “old” WATOCer, I dropped into the opening session and was delighted to find a packed auditorium, with literally standing room only comprising mostly young researchers in their 20s.

I am in the process of revising my annual lecture to first year university students on the topic of “curly arrows”. I like to start my story in 1924, when Robert Robinson published the very first example[cite]10.1002/jctb.5000435208[/cite] as an illustration of why nitrosobenzene undergoes electrophilic bromination in the para position of the benzene ring.