Development of an Integrated Computational Pipeline for PARP‐1 Inhibitor Screening Using Hybrid Virtual Screening and Molecular Dynamics Simulations

Development of an Integrated Computational Pipeline for PARP‐1 Inhibitor Screening Using Hybrid Virtual Screening and Molecular Dynamics Simulations

Abstract Despite the promising anticancer properties of PARP‐1 inhibitors, their clinical use is hindered by side effects. It is crucial to explore new structural variants of these inhibitors to increase efficacy and minimize side effects, enhancing their clinical viability and therapeutic scope. In...

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Bibliographic Details
Main Authors: Guan Wang, Jingjing Guo, Feng Xu, Mingjuan Ji
Format: Article
Language:English
Published: Wiley-VCH 2025-08-01
Series:ChemistryOpen
Subjects:
PARP-1
Hybrid Virtual Screening
Molecular Dynamics
Online Access:https://doi.org/10.1002/open.202500021
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