Repurposing drugs for the human dopamine transporter through WHALES descriptors-based virtual screening and bioactivity evaluation

Repurposing drugs for the human dopamine transporter through WHALES descriptors-based virtual screening and bioactivity evaluation

Computational approaches, encompassing both physics-based and machine learning (ML) methodologies, have gained substantial traction in drug repurposing efforts targeting specific therapeutic entities. The human dopamine (DA) transporter (hDAT) is the primary therapeutic target of numerous psychiatri...

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Bibliographic Details
Main Authors: Ding Luo, Zhou Sha, Junli Mao, Jialing Liu, Yue Zhou, Haibo Wu, Weiwei Xue
Format: Article
Language:English
Published: Elsevier 2025-08-01
Series:Journal of Pharmaceutical Analysis
Subjects:
Dopamine transporter
Drug repurposing
Molecular descriptors
Virtual screening
Molecular dynamics simulation
Online Access:http://www.sciencedirect.com/science/article/pii/S2095177925001856
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