Tessera

@haroldgrosjean.bsky.social

Computational chemistry & molecular modelling for drug discovery | PhD in Fragment- & structure-based drug design

Happy 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! www.nature.com/articles/s41...

Developments and challenges in hit progression within fragment-based drug discovery - Nature Communications

This review maps key bottlenecks in turning fragment hits into lead compounds and highlights emerging solutions: integrated Design-Make-Test cycles, high-throughput assays, automation and modelling to...

nature.com

Phil Biggin @philbiggin.bsky.social · 5mo ago

Finally, the fully-typeset version of @haroldgrosjean.bsky.social's review "Developments and challenges in hit progression within fragment-based drug discovery" is online www.nature.com/articles/s41.... Congratulations Harold! @oxfordbiochemistry.bsky.social

Developments and challenges in hit progression within fragment-based drug discovery - Nature Communications

nature.com

@haroldgrosjean.bsky.social · 7mo ago

Happy 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! doi.org/10.1039/D5SC... #MyFirstChemSci #FBDD #D2B

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Phil Biggin @philbiggin.bsky.social · 7mo ago

Congratulations @haroldgrosjean.bsky.social and @kate-fieseler.bsky.social on their paper explaining how to extract SAR data from throughput crystallographic evaluation of fragment elaborations in crude reaction mixtures. Awesome work! pubs.rsc.org/en/content/a...

Structure–activity relationships can be directly extracted from high-throughput crystallographic evaluation of fragment elaborations in crude reaction mixtures

Fragment-based drug design offers multiple routes to advance from fragments. One approach is to build structure–activity relationships (SAR) from analogue series in direct-to-biology workflows. Analog...

pubs.rsc.org

@haroldgrosjean.bsky.social · last yr.

🚨New preprint We extract structure–activity relationships (xSAR) directly from HT crystallography of crude reaction mixtures ⚡No hit resynthesis = faster DMTA 📄 doi.org/10.26434/che... @oxfordbiochemistry.bsky.social @diamondlightsource.bsky.social @opig.stats.ox.ac.uk @philbiggin.bsky.social #FBDD

@haroldgrosjean.bsky.social · last yr.

🚨 Binding-Site Purification of Actives 🦾 With robotic chemistry, automated QC & HT crystallography, we skip purification for faster, greener, cheaper SAR and DMTA-cycles! 🔗 doi.org/10.1002/anie... Thanks to @diamondlightsource.bsky.social @oxfordbiochemistry.bsky.social & co!

Phil Biggin @philbiggin.bsky.social · last yr.

Congratulations to Harold Grosjean, Anthony Aimon, Storm Hassell-Hart and Warren Thompson, on their latest work appearing in @angewandtechemie.bsky.social, where small-molecule binders can be extracted directly from crude-reaction mixtures - cool! onlinelibrary.wiley.com/doi/10.1002/...

Binding‐site purification of actives (B‐SPA) enables efficient large‐scale progression of fragment hits by combining multi‐step array synthesis with HT crystallography

Fragment approaches are long-established in target-based ligand discovery yet their full transformative potential lies dormant, because progressing hits to potency remains underserved by methodologic...

onlinelibrary.wiley.com