🚀 LLMs can now do chemistry! Our new preprint shows that state-of-the-art reasoning models can now perform advanced chemical reasoning tasks, without any assistance from external tools. Here’s what o3-mini can already do👇 (1/🧵)

MolSnapper has been published in @pubs.acs.org Journal of Chemical Information and Modeling! MolSnapper integrates expert knowledge into diffusion models for structure-based drug design using conditioning Congratulations Yael Ziv, Fergus Imrie, Brian Marsden, and Charlotte Deane shorturl.at/8PeWT

MolSnapper: Conditioning Diffusion for Structure-Based Drug Design

Generative models have emerged as potentially powerful methods for molecular design, yet challenges persist in generating molecules that effectively bind to the intended target. The ability to control the design process and incorporate prior knowledge would be highly beneficial for better tailoring molecules to fit specific binding sites. In this paper, we introduce MolSnapper, a novel tool that is able to condition diffusion models for structure-based drug design by seamlessly integrating expert knowledge in the form of 3D pharmacophores. We demonstrate through comprehensive testing on both the CrossDocked and Binding MOAD data sets that our method generates molecules better tailored to fit a given binding site, achieving high structural and chemical similarity to the original molecules. Additionally, MolSnapper yields approximately twice as many valid molecules as alternative methods.

pubs.acs.org

3-year postdoc opportunity as part of the Novo Nordisk - Oxford Fellowship programme! Develop machine learning approaches for drug discovery with me, Charlotte Deane (Oxford), and Christos Nicolaou (Novo Nordisk). 1 week left to apply! Details in next post

We're recruiting a 3-year postdoc for the Novo Nordisk - Oxford Fellowship programme! Develop machine learning approaches for fragment library design and experimental optimisation With @fergusimrie.bsky.social and Charlotte Deane Job advert: shorturl.at/3l47e Further details: shorturl.at/u4UkK

This International Women's Day, we proudly recognise the amazing women in OPIG and all their exceptional work and achievements

Amazing program. I'm very excited to be a co-supervisor for a UNIQ+ project on Nanobody Language Modelling based in @oxfordstatistics.bsky.social If you're eligible and think you might want to pursue post-grad study, UNIQ+ is a great intro to research and well-funded (paid + free accommodation)

Oxford Protein Informatics Group (OPIG)@opig.stats.ox.ac.uk · 2y ago

Applications are now open for UNIQ+ @ox.ac.uk (deadline Wed 19 February 2025)! We're delighted to be offering a project on Nanobody Language Modelling. Learn about deep learning and language modelling and gain experience applying these methods to nanobody sequences www.ox.ac.uk/admissions/g...

🔥 Molecule networks 🔥 New cheminformatics data visualisation: 📊 Rapid interpretation of SAR 🔊 Find molecules in the noise ❌ No more lists of molecules My new favourite visualisation method! 🚀 Read how I visualise Free Wilson analysis here www.blopig.com/blog/2025/01...

🚨 PhD openings Fantastic opportunity to join @ox.ac.uk for a PhD as part of the new ILESLA programme Research possible across 5 broad themes including machine learning and drug discovery. Opportunities to work with me, @opig.stats.ox.ac.uk and many others Deadline: Jan 31st, 12pm (midday) UK time

@ilesla.bsky.social · 2y ago

Two weeks to go until the application deadline for ILESLA. If you or anyone you know would benefit from full funding to carry out a PhD in Life and/or Environmental Science please visit/refer to our website page iles.web.ox.ac.uk/how-apply where you can see open day videos and get full guidance.