Bryan Roth (@zenbrainest.bsky.social)

Must read for computational folks: " these results may suggest that selectivity against off-targets, like affinity and hit-rates for on-targets, is divorced from library similarity to bio-like molecules." pubmed.ncbi.nlm.nih.gov/41676518/

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The selectivity implications of docking libraries with greater and lesser similarities to bio-like molecules - PubMed As virtual libraries have expanded into the tens of billions via make-on-demand chemistry, their similarity to metabolites, natural products, and drugs ("bio-like" molecules) has rapidly diminished. Despite this divergence, molecular docking of these ultra-large libraries has yielded molecules at hi … https://pubmed.ncbi.nlm.nih.gov/41676518/