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

Chem Commun (Camb). 2020 Dec 21;56(98):15454-15457. doi: 10.1039/d0cc04383d. Epub 2020 Nov 25.

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.