PuSH - Publication Server of Helmholtz Zentrum München: Deep learning model predicts water interaction sites on the surface of proteins using limited-resolution data.

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Zaucha, J.* ; Softley, C. ; Sattler, M. ; Frishman, D.* ; Popowicz, G.M.

Deep learning model predicts water interaction sites on the surface of proteins using limited-resolution data.

Chem. Commun. 56, 15454-15457 (2020)

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We develop a residual deep learning model, hotWater (https://pypi.org/project/hotWater/), to identify key water interaction sites on proteins for binding models and drug discovery. This is tested on new crystal structures, as well as cryo-EM and NMR structures from the PDB and in crystallographic refinement with promising results.

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5.996

1.144