Focus on protease: inhibition helps inhibit viral replication; and it is conserved across most coronaviruses; so good point to start working in drug development. Take smaller binding fragments covering the binding site, and combine them together Try to combine these fragments together into a molecule that fits well with the binding site protease inhibition is usually achieved with a covalent peptide bond, but this crowd-sourcing effort showed that machine-learning rapid library synthesis begin with some guess for the model molecule then, use ML to perform modifications to the molecule really quickly by scanning though (“ML-prioritized rapid library synthesis”) a bunch of changes to the molecule pick and repeat Molecular Transformer THROW THE FUCKING REACTION INTO AN LLM, as WORDS I desire death So; taking reactants + reagents as input; guess the product. as input; guess the product. SABER decompose molecule into building blocks make biostesters of the building blocks change crap limitations ML can’t extrapolate into unknown search space and it could come up with bullshit; so to fix: using physics to create correct docking structures use ML to perform last mile optimization