---
title: "ML COVID Drug Discovery"
source: https://www.jemoka.com/posts/kbhml_drug_discovery/
---

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 (&ldquo;ML-prioritized rapid library synthesis&rdquo;) 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&rsquo;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
