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Computational identification of potential MMP-2 inhibitors in cancer using machine learning, molecular docking, and dynamics simulations

Sohail Akhtar, Ahmed Ibrahim, Ahmed M. A. Abdalla, Mohammad Aatif, Rohit Kumar Singh Gautam, Mohammad Aslam, Danishuddin. Computational identification of potential MMP-2 inhibitors in cancer using machine learning, molecular docking, and dynamics simulations. Computers & Chemistry, 122:108919, 2026. [doi]

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