Two papers for the ICCS Collection in the Journal of Cheminformatics have been tagged as accepted now. With another 4 under review, and at least one more paper to be submitted. The deadline was extended one last time.
But we are looking forward to a nice collection of work presented at the ICCS 2025!
The submission deadline for the ICCS Collection in the Journal of Cheminformatics will be extended to March 1. We currently have four papers under review and expect at 2 more submissions.
scientific discussion moved from "letters to the editor" to PubPeer. There is a lot to be said about that, but one thing that must be said is that PubPeer can disappear.
But Letters to the Editor are preserved, for better or worse. if not mistaken, it was @dalke that pointed me at #ICCS2025 to a 1977-1978 discussion via such letters. I looked them up, and annotated some of the citations with the Citation Typing Ontology, made @nanopub and put them in @wikidata
Just trashed a month or more of research, including the approach described on my #ICCS2025 poster.
I can now generate Klekotha-Roth fingerprints 25x faster than the direct 1 SMARTS per key bit. The old approach got to about 12x faster.
Effectively none of the optimizations from the old approach apply to the new.
Does anyone find the Klekota-Roth #cheminformatics fingerprints useful, or even potentially interesting? I'm considering adding them to chemfp.
Original paper, https://academic.oup.com/bioinformatics/article/24/21/2518/192573 . "Using diverse phenotypic assays, we defined bioactivity for multiple compound libraries. Many substructures were associated with bioactivity ... validating the privileged substructure concept."
CDK implements them (4860 SMARTS tests). At #ICCS2025 I found light curiosity but no strong interest.
I wanted to blog more, but there was too busy during the day. So, I have so far only this: https://chem-bla-ics.linkedchemistry.info/2025/06/08/iccs2025-1-back-in-noordwijkerhout.html
replies to this post become blog comments.
This week the 13th International Conference on Chemical Structures took place (see also this Scholia overview or this overview of the full ICCS history). This is the conference I first joined 20 years ago as a PhD student presenting a poster (see these past blog posts). Of course, I am actually co-organizer nowadays (actually, co-treasurer). Organizing a meeting with just over 200 participants, and I like to thank Gerard and Willem in particular, but also Pieter, Marcus, Frank, Jenke, and Frans Koeman who has helped us during the past three events.
if you missed the #ICCS2025, you can catch up with the slidedeck and poster PDFs that presenters have made available online, and counting:
- 1 presentation: https://iccs-nl.org/general-information/scientific-program/
- 4 posters: https://iccs-nl.org/posters/
the next International Conference on Chemical Structures, edition 14, will be held in the week of June 11-15 2028!
ICCS
Egon Willighagen
Andrew Dalke