I set up an #agentic #AI workflow inside #VSCode with two free tools. The "Body" is cline.bot a free, open-source agent for VSCode and the "Brain" is openrouter.ai like a universal remote for #LLMs. It gives you one #API key for hundred of models and many are free. Works well #ML #LLM #compchem

Just back from a working week in Boston, visiting clients and exploring the new frontiers in AI-led drug discovery.

🍁🍂🎃 Autumn

Great week at the #AIChem25 meeting in Cambridge Our work on AI-driven design of GLP1 PAMs was very well received

I'm looking forward to presenting two posters at #AIChem25 AI-Driven Design of GLP-1R Positive Allosteric Modulators: A Synergy of Generative Models, Active Learning, and Molecular Dynamics AI-Driven Discovery of Novel NLRP3 Inhibitors Using Reinforcement Learning #compchem #drugdesign #ml #GLP1

Beautiful evening

To my network: does anybody have or can redirect me to a Design Of Experiment dataset for ML modelling? Preferably bio/assay data but I can work with anything. It's for a student we are hosting this summer. I checked Google datasets and Kaggle but not much there.

I wrote a blog for TheDataLab - Innovation Centre about how hashtag #AI is offering faster, more accurate predictions of a #drug's safety. #compchem @bioascent.bsky.social #ml #drugdiscovery #drugdesign #ADMET thedatalab.com/guest-blog/h...

There is always something that you don't know. I didn't know about "Spot GPUs" GPUs (Graphics Processing Units) that are available for short-term, discounted use in cloud computing platforms, typically through a" spot instance" pricing model. Thanks Fovus for the chat at #DrugDiscoveryChemistry

Our CADD work on KRAS was acknowledged at #DrugDiscoveryChemisty in San Diego @bioascent.bsky.social

London in the morning mist

Nature is waking up

#DrugDiscoveryChemistry in San Diego

Take a tour #compchem #drugdiscovery #drugdesign #lifesciences #cro

@bioascent.bsky.social in action #gymgoers

Not too bad with a normal house oven #pizzatime

Spring is coming?

Home office in the sun

@elrig.org Research and Innovation 2025, London A great day of science and innovation ahead #compchem #drugdesign #drugdiscovery #ai #ml #llm #llms

On the hills in southern Italy, my roots

Severe weather alert in the UK, straight to the phone. It scared me. #weather #staysafe

bsky.app/profile/bioa... We are on Bluesky, follow us #drugdiscovery #drugdesign #compchem #outsourcing

Me thinking that $500B in 4 years is a lot of money into #AI #stargate

pubs.rsc.org/en/content/a... Iteresting approach #genAI #AI #drugdesign #drugdiscovery #compchem #chemistry

Around Florence

It's time for Citrus flowers

Festive spirit at work, BioAscent Xmas tree #xmas2024 #xmas

A bit early but the family insisted

Happy Thanksgiving to all my friends and contacts in the US.

Three books for the digital drug discoverer #compchem #ml #ai

Our in-silico discovery team has the capabilities and expertise to support your projects at all stages of the drug discovery workflow and reduce R&D costs and time. Find out more: bit.ly/3e08kja #DrugDiscovery #IntegratedDrugDiscovery #computationalchemistry #CADD

Check out my latest article: According-to-my-brain notes from the 7th Artificial Intelligence in Chemistry Symposium linkedin.com/pulse/accord... #compchem #ai #ml

Together with @Novartis and the @theNCI using a fragment-based approach, we discovered novel hits which bound in the KRas "Switch I/II Pocket" and optimised these via a macrocyclization strategy. It was great fun. chemrxiv.org/engage/chemr... #computationalchemistry #medchem #compchem