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"PoseBusters: AI-based docking methods fail to generate physically valid poses or generalise to novel sequences" is a 2024 most popular computational chemistry paper Chemical Science Congratulations Martin Martin, Garrett Morris & Charlotte Deane! pubs.rsc.org/en/journals/ar…

"Contextualising the developability risk of antibodies with lambda light chains using enhanced therapeutic antibody profiling" has been recognised as a 2024 top-20 article Communications Biology. Congratulations to Matt Raybould, Ollie Turnbull, and all other authors! nature.com/collections/ie…

AF2χ: Predicting protein side-chain rotamer distributions with AlphaFold2

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

Was an honour for our collaboration with Sarosh Irani's group to be recognised with the PNAS Cozzarelli Prize #immunoinformatics #encephalitis #autoreactivity #bcells

MolSnapper has now been published in JCIM & JCTC Journals! MolSnapper integrates expert knowledge into diffusion models for structure-based drug design using a conditioning approach. Congratulations Yael Ziv, Fergus Imrie, Brian Marsden, and Charlotte Deane. pubs.acs.org/doi/10.1021/ac…

Do you wish working with T-cell receptor structures was easier? Us too! STCRpy, our software suite for TCR structure parsing, interaction profiling and machine learning dataset preparation is now available! Github: github.com/npqst/stcrpy/ Pre-print: doi.org/10.1101/2025.0… 1/3

🚀 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/🧵)

Come and find OPIG at #PEGSummit today (Thursday) C089: LICHEN: Light-Chain Immunoglobulin Sequence Generation Conditioned on the Heavy Chain and Experimental Needs - Henriette Capel C090: Predicting the Developability of Nanobodies to Improve Therapeutic Design - Gemma Gordon

MolSnapper: Conditioning Diffusion for Structure-Based Drug Design #DrugDesign pubs.acs.org/doi/10.1021/ac… Yael Ziv Fergus Imrie Brian Marsden Oxford Protein Informatics Group (OPIG) #JCIM Vol65 Issue9 #MachineLearning #DeepLearning