Drug Repositioning via Graph Neural Networks: Identifying Novel JAK2 Inhibitors from FDA-Approved Drugs through Molecular Docking and Biological Validation

Drug Repositioning via Graph Neural Networks: Identifying Novel JAK2 Inhibitors from FDA-Approved Drugs through Molecular Docking and Biological Validation

The increasing utilization of artificial intelligence algorithms in drug development has proven to be highly efficient and effective. One area where deep learning-based approaches have made significant contributions is in drug repositioning, enabling the identification of new therapeutic application...

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Bibliographic Details
Main Authors: Muhammad Yasir, Jinyoung Park, Eun-Taek Han, Won Sun Park, Jin-Hee Han, Wanjoo Chun
Format: Article
Language:English
Published: MDPI AG 2024-03-01
Series:Molecules
Subjects:
drug repositioning
Janus kinase 2 (JAK2)
deep-learning
RDKit
DeepChem
GraphConvMol
Online Access:https://www.mdpi.com/1420-3049/29/6/1363

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https://www.mdpi.com/1420-3049/29/6/1363

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