Employing Molecular Conformations for Ligand-Based Virtual Screening with Equivariant Graph Neural Network and Deep Multiple Instance Learning

Employing Molecular Conformations for Ligand-Based Virtual Screening with Equivariant Graph Neural Network and Deep Multiple Instance Learning

Ligand-based virtual screening (LBVS) is a promising approach for rapid and low-cost screening of potentially bioactive molecules in the early stage of drug discovery. Compared with traditional similarity-based machine learning methods, deep learning frameworks for LBVS can more effectively extract...

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书目详细资料
Main Authors: Yaowen Gu, Jiao Li, Hongyu Kang, Bowen Zhang, Si Zheng
格式: 文件
语言:English
出版: MDPI AG 2023-08-01
丛编:Molecules
主题:
virtual screening
bioactivity prediction
equivariant graph neural network
multiple instance learning
molecular conformation
benchmark dataset
在线阅读:https://www.mdpi.com/1420-3049/28/16/5982

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https://www.mdpi.com/1420-3049/28/16/5982

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