Public articles linked to the same research event.
bioRxiv This work initialized and biased the HIDDEN GEM structure-guided generative virtual screening workflow with screening data from a focused DNA-encoded library against the 53BP1 tandem Tudor domain (UNCDEL003, 58,080 compounds), nominated 57 purchasable compounds from the roughly 37-billion-compound Enamine REAL Space, and validated 14 as active hits by TR-FRET displacement (3 with IC50 ≤50 µM and 11 with IC50 ≤100 µM), with the AI-nominated hits showing greater chemical diversity, improved drug-likeness, and off-the-shelf purchasability relative to the initial DEL hits.
This work initialized and biased the HIDDEN GEM structure-guided generative virtual screening workflow with screening data from a focused DNA-encoded library against the 53BP1 tandem Tudor domain (UNCDEL003, 58,080 compounds), nominated 57 purchasable compounds from the roughly 37-billion-compound Enamine REAL Space, and validated 14 as active hits by TR-FRET displacement (3 with IC50 ≤50 µM and 11 with IC50 ≤100 µM), with the AI-nominated hits showing greater chemical diversity, improved drug-likeness, and off-the-shelf purchasability relative to the initial DEL hits.
This work initialized and biased the HIDDEN GEM structure-guided generative virtual screening workflow with screening data from a focused DNA-encoded library against the 53BP1 tandem Tudor domain (UNCDEL003, 58,080 compounds), nominated 57 purchasable compounds from the roughly 37-billion-compound Enamine REAL Space, and validated 14 as active hits by TR-FRET displacement (3 with IC50 ≤50 µM and 11 with IC50 ≤100 µM), with the AI-nominated hits showing greater chemical diversity, improved drug-likeness, and off-the-shelf purchasability relative to the initial DEL hits.
This work initialized and biased the HIDDEN GEM structure-guided generative virtual screening workflow with screening data from a focused DNA-encoded library against the 53BP1 tandem Tudor domain (UNCDEL003, 58,080 compounds), nominated 57 purchasable compounds from the roughly 37-billion-compound Enamine REAL Space, and validated 14 as active hits by TR-FRET displacement (3 with IC50 ≤50 µM and 11 with IC50 ≤100 µM), with the AI-nominated hits showing greater chemical diversity, improved drug-likeness, and off-the-shelf purchasability relative to the initial DEL hits.