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Md Lutful Islam

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Aug 2026

Free energy perturbation and machine learning-assisted identification of potential MAP3K8 hit molecules: a comprehensive structure- and ligand-based studies.

The convergence of docking, dynamics, and free-energy results prioritized PM2, PM3, and PM4 as promising MAP3K8 hit candidates, which require further experimental validation and lead optimization.

M. Islam, A. Iqbal, M. A. Ali et al. · 0 citations