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  4. PeSTo-Carbs: Geometric Deep Learning for Prediction of Protein-Carbohydrate Binding Interfaces
 
research article

PeSTo-Carbs: Geometric Deep Learning for Prediction of Protein-Carbohydrate Binding Interfaces

Bibekar, Parth  
•
Krapp, Lucien Fabrice  
•
Dal Peraro, Matteo  
April 11, 2024
Journal of Chemical Theory and Computation

The Protein Structure Transformer (PeSTo), a geometric transformer, has exhibited exceptional performance in predicting protein-protein binding interfaces and distinguishing interfaces with nucleic acids, lipids, small molecules, and ions. In this study, we introduce PeSTo-Carbs, an extension of PeSTo specifically engineered to predict protein-carbohydrate binding interfaces. We evaluate the performance of this approach using independent test sets and compare them with those of previous methods. Furthermore, we highlight the model's capability to specialize in predicting interfaces involving cyclodextrins, a biologically and pharmaceutically significant class of carbohydrates. Our method consistently achieves remarkable accuracy despite the scarcity of available structural data for cyclodextrins.

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Type
research article
DOI
10.1021/acs.jctc.3c01145
Web of Science ID

WOS:001201259900001

Author(s)
Bibekar, Parth  
Krapp, Lucien Fabrice  
Dal Peraro, Matteo  
Date Issued

2024-04-11

Publisher

Amer Chemical Soc

Published in
Journal of Chemical Theory and Computation
Volume

20

Issue

8

Start page

2985

End page

2991

Subjects

Physical Sciences

•

Domain

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
UPDALPE  
FunderGrant Number

Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung

205321_192371

Swiss National Science Foundation

Swiss National Supercomputing Centre (CSCS)

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Available on Infoscience
May 1, 2024
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/207674
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