SmiZip at the 12th RDKit UGM

 

I really enjoyed the recent RDKit UGM in Mainz hosted by Paul Czodrowski and his group, and presided over as usual by Greg Landrum. Great talks, and also it was good to catch up with old and new friends. In particular it was great to meet Tim Vandermeersch again, with whom I worked on Open Babel many years ago now. He blew people's minds with a talk about converting SMARTS patterns to highly-efficient C++ at compile-time.
 
My talk was more about shrinking things, specifically SMILES strings. Back in 2001 Roger gave a talk where he described SmiZip, a method to compress SMILES strings. I revisit this, and provide the first public implementation of SmiZip. I also go on to discuss some potential applications including use as a measure of structural complexity:

 

If SmiZip sounds interesting, check out the info on the GitHub site and then "pip install smizip".

Ninth Joint Sheffield Conference on Chemoinformatics

I've just been to the Ninth Joint Sheffield Conference on Chemoinformatics, hosted by Val Gillet. This is a wonderful conference, both socially and scientifically. Thanks to all the team that worked hard behind the scenes (or in front!) to make it happen.

I've been here before - it turns out 5 times:

• 2007 - 4th
• 2013 - 6th
• 2016 - 7th
• 2019 - 8th
• 2023 - 9th

...but this is the first time I've given a talk. It was on Handling Large Chemical Spaces in Structure-Based Drug Design, and covered applying generative models to structure-based drug discovery, as well as approaches to tame ultra-large databases like Enamine REAL. We had a few posters also - I'll describe/link these here if they appear online.

From left, Peter Ertl, Max Beckers, Rajarshi Guha, Max Beckers, Chris de Graaf, me.

On the second and third days I took some twitter notes as @ConferenceNoel. If you search Twitter with #shef2023 you will see other tweets from Wendy and others.

I leave you with this picture from the conference dinner at the Mowbray.