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Development of a graph convolutional neural network model for efficient prediction of protein-ligand binding affinities

Prediction of protein-ligand interactions is a critical step during the initial phase of drug discovery. We propose a novel deep-learning-based prediction model based on a graph convolutional neural network, named GraphBAR, for protein-ligand binding affinity. Graph convolutional neural networks red...

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Detalhes bibliográficos
Publicado no:PLoS One
Main Authors: Son, Jeongtae, Kim, Dongsup
Formato: Artigo
Idioma:Inglês
Publicado em: Public Library of Science 2021
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC8031450/
https://ncbi.nlm.nih.gov/pubmed/33831016
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1371/journal.pone.0249404
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