Graph Neural Networks as a Potential Tool in Improving Virtual Screening Programs

Graph Neural Networks as a Potential Tool in Improving Virtual Screening Programs

Despite the increasing number of pharmaceutical companies, university laboratories and funding, less than one percent of initially researched drugs enter the commercial market. In this context, virtual screening (VS) has gained much attention due to several advantages, including timesaving, reduced...

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Bibliographic Details
Main Authors: Luiz Anastacio Alves, Natiele Carla da Silva Ferreira, Victor Maricato, Anael Viana Pinto Alberto, Evellyn Araujo Dias, Nt Jose Aguiar Coelho
Format: Article
Language:English
Published: Frontiers Media S.A. 2022-01-01
Series:Frontiers in Chemistry
Subjects:
GNN
deep learning
drug discovery
virtual screening
natural products
Online Access:https://www.frontiersin.org/articles/10.3389/fchem.2021.787194/full

Internet

https://www.frontiersin.org/articles/10.3389/fchem.2021.787194/full

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