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rguiscardtoday at 9:07 AM1 replyview on HN

A similar work is Foundry (https://github.com/RosettaCommons/foundry). While both of them are good, the main issue is that it is not accurate enough at atom level. There are good chances that predicted or designed active site is slightly different from the real structure solved by X-ray, NMR or cryo-electronic microscopy. A side-chain or two may turn the other way so that it changes how the interaction is interpreted. So the tools are good and convenient now. But the design or prediction is often hit-and-miss.


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wombatpmtoday at 5:25 PM

But that is also a problem with structures derived from the methods you list. None of them are 100% equivalent to in vivi structures.