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Computing gradients of the scoring function w.r.t. the coordinates of the ligand #12

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rafalkarczewski opened this issue Nov 24, 2022 · 0 comments
Open

Computing gradients of the scoring function w.r.t. the coordinates of the ligand #12

rafalkarczewski opened this issue Nov 24, 2022 · 0 comments

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@rafalkarczewski
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Hi! What would be the quickest way of computing gradients of the scoring function w.r.t the coordinates of the ligand? More specifically, for a given protein-ligand pair I would like to know what is the gradient, without performing any optimization/search.

Thanks!
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@rafalkarczewski