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

Jan Zaucha; Charlotte A. Softley; Michael Sattler; Dmitrij Frishman; Grzegorz M. Popowicz

doi:10.1039/d0cc04383d

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

Jan Zaucha, Charlotte A. Softley, Michael Sattler, Dmitrij Frishman, Grzegorz M. Popowicz

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Abstract

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.

Original language	English
Pages (from-to)	15454-15457
Number of pages	4
Journal	Chemical Communications
Volume	56
Issue number	98
DOIs	https://doi.org/10.1039/d0cc04383d
State	Published - 21 Dec 2020

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abstract = "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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AU - Softley, Charlotte A.

AU - Sattler, Michael

AU - Frishman, Dmitrij

AU - Popowicz, Grzegorz M.

N1 - Publisher Copyright: © The Royal Society of Chemistry.

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Y1 - 2020/12/21

N2 - 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.

AB - 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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VL - 56

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JO - Chemical Communications

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

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