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Equation 7 · Comparing the Main Approaches to AI for Science and Medicine

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ii

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where xix_i is the coordinate of atom i in the experimentally solved structure, x^i\hat{x}_i is the corresponding coordinate in the predicted structure after optimal superposition of the two, and N is the number of atoms compared. This is a statement about the average positional deviation of one predicted, static conformation from one experimentally solved, static conformation. It is not, by construction, a statement about how the molecule moves, how quickly it interconverts between conformations, or what its folding pathway looks like — and that distinction is the entire content of what comes next.

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