Patrick Walters
@wpwalters
cheminformatics, machine learning, drug discovery, opinions
ID:50007485
https://practicalcheminformatics.blogspot.com/ 23-06-2009 15:33:18
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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…
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-…
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/#…
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…