Author

Mohammad A Almalki

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Open access Jul 2026

Integration of regression models and MD simulations for virtual screening of natural compounds: Identification of novel hit scaffolds against SphK1 proteins

A strong virtual screening pipeline involving ML with support of molecular docking, MD simulations, and free energies analysis to discover potential virtual Sphk1 inhibitors is presented.

Mohammad Aslam, Danishuddin, Sajad Ali et al. · Journal of King Saud Univers... · 0 citations