In collaboration with @schrodinger, we present DualBind trained on ToxBench 📚 8,770 ERα AB-FEP predicted complexes (RMSE ≈ 1 kcal mol⁻¹).
At last, ML has the signal to learn true binding physics - DualBind already hits r = 0.84 without shortcuts.
How could this reshape virtual & tox screens?
Preprint: https://t.co/ueBnQpRKk2
Great to see @RowanSci highlighted by @scalevp alongside folks like @EvoscaleAI, @IsomorphicLabs, @chaidiscovery, & @schrodinger.
"Success... will be contingent on providing step change capabilities vs. whatever is available as a commodity in open-source."
We totally agree!
Next week!
A 2day hands-on workshop to showcase our newly extended capacity for #Plant Small Molecule Discovery @NIPGRsocial via @schrodinger's full #SMDD Suite of Modules!
Inviting research scholars to explore #metabolomics over #cloud, AI/ML in #Drug Design using yr own data