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"So DeepMind is to the point where it's a question of whether their generated model or the experimentally determined structure is closest to the actual physical
by timr 6y ago
"So DeepMind is to the point where it's a question of whether their generated model or the experimentally determined structure is closest to the actual physical structure."
While this is an accomplishment, nobody is going to be confusing these models for structures produced experimentally. The CASP metric is for backbone atoms. To have a useful model of protein structure, you really need to have the positions of the protein side-chain atoms modeled correctly. Experimental methods will do that, but this method, as I understand it, does not.
- jey 6y agoSo it's a really good start, but nobody is going to be throwing these structures into molecular docking simulations for drug discovery or etc just yet. But hopefully those details can be worked out soon enough.
- timr 6y agoYeah, there's a huge difference between a 1Å all-atom RMSD structure, and a 1Å backbone RMSD structure. The non-backbone atoms in a protein make up most of the mass and volume. When structural biologists talk about RMSD, this is what they mean.