Computational chemistry & molecular modelling for drug discovery | PhD in Fragment- & structure-based drug designhttps://bsky.app/profile/haroldgrosjean.bsky.social@haroldgrosjean.bsky.social - https://bsky.app/profile/haroldgrosjean.bsky.social/post/3mgezxepzq22xHappy to share our review published in @natureportfolio.nature.com with @philbiggin.bsky.social. Here we discuss recent trends in fragment-based drug discovery and their place in modern DMT cycles. We hope you enjoy it as much as we enjoyed writing it! https://www.nature.com/articles/s41467-026-68941-z06 Mar 2026 09:50 +0000at://did:plc:o7dgfj43hi7qmhtlp4gdjn3s/app.bsky.feed.post/3mgezxepzq22xhttps://bsky.app/profile/haroldgrosjean.bsky.social/post/3mcccuxxyqs2wHappy to share our @chemicalscience.rsc.org paper where we extract a SAR model from HT crystallographic readouts of fragment elaborations in crude reaction mixtures! Thanks to @kate-fieseler.bsky.social for co-writing and @philbiggin.bsky.social! https://doi.org/10.1039/D5SC04919A #MyFirstChemSci #FBDD #D2B https://lnkd.in/eA4TsQex13 Jan 2026 10:11 +0000at://did:plc:o7dgfj43hi7qmhtlp4gdjn3s/app.bsky.feed.post/3mcccuxxyqs2whttps://bsky.app/profile/haroldgrosjean.bsky.social/post/3lq7qxaipxs2m🚨New preprint We extract structure–activity relationships (xSAR) directly from HT crystallography of crude reaction mixtures ⚡No hit resynthesis = faster DMTA 📄 https://doi.org/10.26434/chemrxiv-2025-bg2ll @oxfordbiochemistry.bsky.social @diamondlightsource.bsky.social @opig.stats.ox.ac.uk @philbiggin.bsky.social #FBDD28 May 2025 08:11 +0000at://did:plc:o7dgfj43hi7qmhtlp4gdjn3s/app.bsky.feed.post/3lq7qxaipxs2mhttps://bsky.app/profile/haroldgrosjean.bsky.social/post/3lkpshrtjvs2r🚨 Binding-Site Purification of Actives 🦾 With robotic chemistry, automated QC & HT crystallography, we skip purification for faster, greener, cheaper SAR and DMTA-cycles! 🔗 https://doi.org/10.1002/anie.202424373 Thanks to @diamondlightsource.bsky.social @oxfordbiochemistry.bsky.social & co!19 Mar 2025 08:50 +0000at://did:plc:o7dgfj43hi7qmhtlp4gdjn3s/app.bsky.feed.post/3lkpshrtjvs2r