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In silico identification of NPACT-derived PAK1 inhibitors using machine learning, molecular docking, and dynamic simulation approaches

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P21-activated kinase 1 (PAK1) is a key serine/threonine kinase involved in cytoskeletal remodeling, cell proliferation, and survival, and its aberrant activation has been strongly associated with tumorigenesis in multiple cancer types. Owing to its central rol... ...