Andreas Bender

Identification of nanomolar adenosine A2A receptor ligands using reinforcement learning and structure-based drug design - Nature Communications Here the authors combine a deep generative model with structure-based drug design and prospectively validate functionally active, nanomolar, A2A adenosine receptor ligands and solve their crystal stru...

Closing the loop on #GenAI for #GPCR #SBDD

www.nature.com/articles/s41...

tinyurl.com/yeyhfr7j

UAE Drug Discovery and Biotech Network – Inaugural Meeting!
4 June 2025, 1-4.30pm GST, on Zoom – free & open to all

We wish to create a network of translationally interested scientists to advance drug discovery & biotech, from research to applications

More info: genetic.ae - join in & circulate!

Direct registration: cam-ac-uk.zoom.us/meeting/regi...
More info on event series: c-inf.net

*** COMING NEXT WEEK *** Cambridge Cheminformatics Meeting - 23 Apr 2025, Hybrid Mode! Free and open to all - join in & circulate!

*** Life as a Chief Data Science Officer *** Flagging High Risk Chemicals Using ML *** Improving ML Scoring Functions via Augmented Data

Hope to see you there! Andreas

2025 Visitor Registration - Abu Dhabi Global Health Week Join leaders from across the healthcare sector as they reimagine a more innovative and dynamic future for global health. Get involved today.

Link for registration: www.adghw.com/forms/2025-v...

I am speaking at Abu Dhabi Global Health Week 2025

I'm speaking at Abu Dhabi Global Health Week (ADGHW) 2025, taking place from 15 - 17 April at ADNEC Centre Abu Dhabi. Please join in, and let me know if you wish to meet up in person during the event!

Link for registration in first comment below - hope to see you at ADGHW! Best wishes, Andreas

Just ... (a) method, results, and claims need to be aligned, and (b) results be consistent with the claims, and (c) results need to be practically meaningful in the domain, which... isn't always the case, though it's what's needed for (true) progress!

Yes, I agree with the things you wrote - obviously we use predictive models as well, we worked extensively on e.g. active learning (the way you wrote above), and that is _very_ good (you sample hypothesis space more efficiently)

Yup!

Hope you had a good start in NL - and thanks for your recent MS binning paper, we read it with great interest 🙂!

The 'Google Co-Scientist' claims to be 'Accelerating scientific breakthroughs with an AI co-scientist'

But does it?

A closer look at its scientific validation as currently reported

Please share and let me know if you have any comments, cheers! Andreas

www.drugdiscovery.net/2025/02/20/t...

Cambridge Cheminformatics Meeting - 19 Feb 2025, Hybrid!

*** Nanomolar A2A Ligands by Reinforcement Learning *** Reversible Simulation for Training Classical and ML Force Fields *** A Whirlwind Tour of Gaussian Processes for Chemistry

cam-ac-uk.zoom.us/meeting/regi...

Join us & circulate!

Thanks for your message, Marcelo - agree with what you say completely

On the reading list - have a good 2025, @dshaywitz.bsky.social (and everyone else of course)! 🍾🥂

Cambridge Cheminformatics Newsletter, December 2024 Edition

The next Cambridge Cheminformatics Newsletter, December 2024 Edition is out!

Containing upcoming related events, news jobs and resources

For details please see: www.drugdiscovery.net/2024/12/22/c...

Have a good Christmas/Holiday period everyone!

All the best and see you in 2025,
Andreas

I am speaking at CPHI Middle East in Riyadh this week, on

"Artificial Intelligence Across Modalities - Small Molecules, Antibodies/Proteins, and Cell and Gene Therapy"

Please don't hesitate to get in touch if you are interested in AI & drug discovery! Cheers, Andreas

www.cphi.com/middle-east/...

Anything particular you have in mind when writing this ... 😉 ?

This clearly illustrates the value of thorough editorial processes and peer-review... a must-read, brought to you by ... Elsevier 🙂!

He just remembers that reading medical papers on his own was the best moment of his rare holidays with his wife.'

Honestly... this is _fantastic_ 😂!

'Today, 23 years after (10 Saturnian months) Professor D.P. realizes that he is married and has two children, but he knows nothing about them. He does not even remember any details of his marriage.

Thanks Sean 🙂!

Yes - and JCIM etc. as well, please forward internally, thank you 🙂!

I just joined Bluesky as well... let's rebuild the same nice community in the cheminformatics/comp chem/bioinformatics/drug discovery etc. areas that 'the other place' was in the good old days 😊! Looking forward to reconnecting with people here, Andreas