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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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Open Access Green as soon as Postprint is submitted to ZB.

Abstract
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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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Publication type Article: Journal article

Document type Scientific Article

Corresponding Author

Keywords Molecules; Design

ISSN (print) / ISBN 0009-241X

e-ISSN 1364-548X

Journal Chemical Communications

Quellenangaben Volume: 56, Issue: 98, Pages: 15454-15457

Publisher Royal Society of Chemistry (RSC)

Publishing Place Thomas Graham House, Science Park, Milton Rd, Cambridge Cb4 0wf, Cambs, England

Non-patent literature Publications

Reviewing status Peer reviewed

Institute(s) Institute of Structural Biology (STB)

Grants Sattler group
Popowicz group
Frishman group
Deutsche Forschungsgemeinschaft
European Union