Graph convolutional neural networks improved target-specific scoring functions for cGAS and kRAS in virtual screening

In the drug discovery process, traditional structure-based virtual screening methods, such as molecular docking, are often limited by empirical scoring functions. Recent studies have demonstrated that target-specific scoring functions developed using machine learning approaches can enhance the accur...

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Autors principals:	Bo Wang, Muhammad Junaid, Wenjin Li
Format:	Artigo
Idioma:	Inglês
Publicat:	Elsevier 2025-01-01
Col·lecció:	Computational and Structural Biotechnology Journal
Matèries:	Graph convolutional neural networks Virtual screening Scoring function CGAS KRAS
Accés en línia:	http://www.sciencedirect.com/science/article/pii/S2001037025001886
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