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@haroldgrosjean.bsky.social

32 followers 69 following 2 posts

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

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haroldgrosjean.bsky.social @haroldgrosjean.bsky.social · May 28

🚨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

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haroldgrosjean.bsky.social @haroldgrosjean.bsky.social · Mar 19

🚨 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!

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Reposted

Phil Biggin @philbiggin.bsky.social · Feb 12

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

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