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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

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

Reviewing status Peer reviewed

Institute(s) Institute of Structural Biology (STB)

Grants Sattler group
Popowicz group
Frishman group
Deutsche Forschungsgemeinschaft
European Union