With drugs third paper references it, i think in the next 6 months people expect neural net check of compounds binding affinities (https://www.biorxiv.org/content/10.1101/2023.11.01.565201v1.abstract), but here quantum chemistry (neurally based) is lagging behind, they still can’t do large molecules (>30 atoms) reliably. Basically rn the big bad boy is david baker lab, they do all this exciting stuff, you can periodically check google scholar for new developments like i do.
With enzymes (as i understand) the problem is to make them work, they can make them bind, but they can’t make them move to do stuff.
Alphafold can’t make conformations for now, and its a harder problem, so maybe in 2 years they can develop something reliable, as for now its mainly shenanigans of biasing folding programs into new conformations
With drugs third paper references it, i think in the next 6 months people expect neural net check of compounds binding affinities (https://www.biorxiv.org/content/10.1101/2023.11.01.565201v1.abstract), but here quantum chemistry (neurally based) is lagging behind, they still can’t do large molecules (>30 atoms) reliably. Basically rn the big bad boy is david baker lab, they do all this exciting stuff, you can periodically check google scholar for new developments like i do.
With enzymes (as i understand) the problem is to make them work, they can make them bind, but they can’t make them move to do stuff.
Alphafold can’t make conformations for now, and its a harder problem, so maybe in 2 years they can develop something reliable, as for now its mainly shenanigans of biasing folding programs into new conformations
This is great information, thank you so much!