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...

Full description

Bibliographic Details
Main Authors: Yaowen Gu, Jiao Li, Hongyu Kang, Bowen Zhang, Si Zheng
Format: Article
Language:English
Published: MDPI AG 2023-08-01
Series:Molecules
Subjects:
virtual screening
bioactivity prediction
equivariant graph neural network
multiple instance learning
molecular conformation
benchmark dataset
Online Access:https://www.mdpi.com/1420-3049/28/16/5982

Internet

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

Similar Items