Code, not Drugs: The LLM Revolution in Computational Drug Design Process before product

Code, not Drugs: The LLM Revolution in Computational Drug Design
open.substack.com/pub/medchema...

The Latest in Automated Analog Generation

An LLM-based chemical compound generator prompts some thoughts about what these might be good for:

Rapamycin's Secrets

Never assume that you know all about what any drug molecule is doing in the body - where it's going, what it's binding to. A new example:

Glycosidase-activated prodrugs of a cytotoxic iron chelator for targeted cancer therapy New glycoside-prodrugs based on the iron chelator deferasirox were designed. Selective enzymatic activation by glycosidases was observed within 24 hours, accompanied by cancer cell-selective…

🔓Be sure to read this recent #OpenAccess work by Nils Metzler-Nolte & co: "Glycosidase-activated prodrugs of a cytotoxic iron chelator for targeted cancer therapy"👀

pubs.rsc.org/en/content/a...

📍@ruhr-uni-bochum.de 🧪

Small molecule drug discovery for Ebola virus disease Known for its widespread outbreaks, including the 2013–2016 epidemic that infected almost 29 000 individuals and resulted in approximately 11 300 deaths, Ebola virus (EBOV) and related filoviruses…

🔓Read this #OpenAccess Review by @moorelab.bsky.social and colleagues which explores the historic and recent progress in the discovery of small molecule drugs for Ebola virus disease⬇️

pubs.rsc.org/en/content/articlelanding/2025/md/d5md00533g

📍University of Illinois Chicago 🧪

RSC Medicinal Chemistry outside front cover for vol 16, issue 10.

On the front cover of issue 10 is work by Yosuke Demizu and colleagues on analysing the linker rigidity and improve intracellular behaviour of three novel PROTACs targeting H-PGDS, read more here👇

pubs.rsc.org/en/content/a...

📍National Institute of Health Sciences, Kanagawa 🧪

All stirred up: chemical engineers refute claims that ‘stirring doesn’t matter’ Failing to mix reactions in heterogeneous or industrial systems could cause numerous issues and might even be dangerous, preprint claims

Earlier this year, a paper came out that suggested for many organic reactions stirring has little effect on reactions rates. Now, a group has released a preprint arguing that stirring remains critical for reproducibility, selectivity and scalability.

Today, we’re spotlighting Ryushi Seo and his Just KNIME It! Season 3 data journey.

Just KNIME It! is the perfect way to build your KNIME skills — whether you're just starting or leveling up.

Season 4 of #JustKNIMEIt! starts this week, register 👉 knime.com/just-knime-i...

Vernalis v1.37.0 Release - Changes to PDB Connector Nodes We have just released v1.37.0 of our community plugin which brings in 1 new nodes, deprecates one node and adds new features to one existing node NEW Node - PDB Connector Hit Count This node does ex...

v1.37.0 of the Vernalis #KNIME community contribution is now available for AP v5.4, with v5.3/v5.2 to follow. New PDB Connector features including #AlphaFold access in the Query executor, new Hit Count node, and the PDB SMILES Query node is retired - see forum.knime.com/t/vernalis-v... for details

Exploring Chemical Databases with KNIME Low-code workflows for cheminformatics

🚀 New to #cheminformatics? Check out #ChacMool — a set of #KNIME workflows by Carlos D. Ramírez Márquez & José L. Medina Franco that make #chemical #library analysis (descriptors, scaffolds, PAINS, fingerprints) easy & accessible! without coding! 🔬💻

📌 #READ → medium.com/low-code-for...

🚀 Registration is open for the #Fribourg #WinterSchool in #DataAnalytics & #MachineLearning, Feb 2–13 2026.
📍Hybrid: at Fribourg University or online
🔍Topics: data analytics, predictive/causal machine learning, deep learning
💻 Software: Python, R, Julia, Knime
👉 Sign up: www.unifr.ch/appecon/en/w...

Save the date! Next year's European #RDKit UGM will take place from 16-18 September in Darmstadt, Germany.
Pre-registration will open in early 2026.

Exploring the Power of R Graphics with KNIME: A Collection of Examples Low-code data visualizations to enrich your data storytelling

If you are interested in more R graphics with knime I can offer this collection
medium.com/p/9241e033e4ac

Great work @cedricgraebin.bsky.social ! Reminds me of the early workflows on myExperiment back in the early days of #KNIME (gulp! 12y ago  😬)
www.myexperiment.org/workflows/26...

🔍 Webinar Highlights:
• Molecular descriptor calculations
• 3D coordinate generation
• Molecular fingerprinting techniques
• Structural pattern identification with SMARTS syntax
• Data analysis of calculated descriptors
• Seamless integration with KNIME and Python

KNIME, the Konstanz Information Miner -- I had a lot of fun with this at University, and want to revisit at some point. It seemed like the most powerful tool nobody ever talks about.

There's a new #RDKit blog post introducing some new functionality that I'm really excited about: doing efficient substructure and similarity searches in very large chemical libraries:
greglandrum.github.io/rdkit-blog/p...
#ChemSky