I've added four new tutorials to the 'Fundamentals' section of 'Practical Cheminformatics Tutorials', bringing the total number of Jupyter notebooks to 28.

All the tutorials can be run on Google Colab without installing any software locally.

github.com/PatWalters/pra…

I've added 3 new Active Learning tutorials to the Practical Cheminformatics Tutorial series, bringing the total number of tutorials to 24. github.com/PatWalters/pra…

Looking forward to your contributions to the new themed article collection (TAC) on “Good Practices in AI” sciencedirect.com/journal/artifi…

GenAI lowers the barriers to designing new chemicals. Akshay Subramanian, Wenhao Gao, Regina Barzilay, Jeff Grossman, Tommi Jaakkola, Stefanie Jegelka, Mingda Li, Ju Li, Wojciech Matusik, Elsa Olivetti, Connor W. Coley & RGB Lab @ MIT discuss opportunities and risks: mit-genai.pubpub.org/pub/681kpeoa/r…

I'm excited to share SyntheMol, a generative AI model for drug design optimized for creating easily synthesizable molecules. We applied our model to generate, synthesize, and validate 58 novel antibiotic candidates and found 6 potent hits. Nature Machine Intelligence nature.com/articles/s4225…

blog: calculating solvent-accessible suface area using numpy: ljmartin.github.io/blog/21_sasa_i…

See our latest publication on RLY-4008, a highly selective irreversible small-molecule inhibitor of FGFR2, on PNASNews. Thank you to our entire team for their work on this. pnas.org/doi/10.1073/pn…

On behalf of my coauthors, I'm psyched to announce the open access publication of our paper (with code) 'Thompson Sampling - An Efficient Method for Searching Ultralarge Synthesis on Demand Databases' in JCIM. pubs.acs.org/doi/10.1021/ac…

Are you looking to start a career applying Computational Chemistry in drug discovery? I'm biased, but this is an excellent opportunity to work with a fantastic group of scientists and integrate cutting-edge experimental and computational methods.
boards.greenhouse.io/relaytherapeut…

A new post at Practical Cheminformatics, 'AI in Drug Discovery - A Highly Opinionated Literature Review (Part III)'. Following up on parts I and II, the third post in the series is a collection of review articles published in 2023 that I found helpful.
practicalcheminformatics.blogspot.com/2024/01/ai-in-…

Here’s the second of three posts reviewing some notable papers from 2023, “AI in Drug Discovery 2023 - A Highly Opinionated Literature Review, Part II”.
practicalcheminformatics.blogspot.com/2024/01/ai-in-…

The first Practical Cheminformatics post of the year is a retrospective of papers published in 2023, “AI in Drug Discovery 2023 - A Highly Opinionated Literature Review”. practicalcheminformatics.blogspot.com/2024/01/ai-in-…

New post at Practical Cheminformatics, “Some Thoughts on Biotech vs Pharma for Computational Chemists”. practicalcheminformatics.blogspot.com/2023/12/some-t…

The latest Practical Cheminformatics post introduces a new format, the Ranttorial™, 'Comparing Classification Models - You’re Probably Doing It Wrong'. practicalcheminformatics.blogspot.com/2023/11/compar…

Our first publication on RLY-2608, an investigational, first known isoform and mutant-selective allosteric PI3Kα inhibitor, is officially live in Cancer Discovery. We extend our most sincere gratitude to our remarkable team of Relayers, collaborators, investigators and patients who are…

We are happy to share our open-source computational toolbox for 3D virtual screening Healx

Blog: healx.ai/lig3dlens-an-o…

Code: github.com/healx/lig3dlens

#DigitalChemistry #OpenSource #VirtualScreening #LigandBased #Cheminformatics #Chemoinformatics

Check out the fantastic line-up at this year's ELLIS [ML4Molecules] Workshop!

Patrick Walters EvaNittinger Bruno Correia Renana Poranne
Raquel Rodríguez-Pérez Andrew White 🐦‍⬛/acc Rianne van den Berg Jan Jensen

Submit your workshop paper by 08.10.23 on:
moleculediscovery.github.io/workshop2023/#…

I’ve added two new Jupyter notebooks to the SAR Analysis section of the Practical Cheminformatics Tutorials. 
- Matched Molecular Pairs
- Matched Molecular Series
This brings the collection to 21 notebooks, with more on the way. 
github.com/PatWalters/pra…

The first version of the agenda for #RDKitUGM2023 is up: github.com/rdkit/UGM_2023…
We'll keep updating this as we finalize things.

Free registration is still open and we do still have a few spaces for in-person attendees: eventbrite.com/e/12th-rdkit-u…

If you're interested in assessing the structural quality and chemical validity of predicted binding modes (and conformations) of small molecules, you might like to read about one of our DPhil students Martin Buttenschoen's work on PoseBusters:

arxiv.org/abs/2308.05777