A reproducible, end-to-end computational pipeline that uses a machine-learning docking surrogate and receptor-aware fragment growing to design a new Nrf2-inhibitor candidate, followed by force-field parametrization, explicit-solvent energy minimization, and AI-assisted retrosynthetic assessment.
bioinformatics structural-biology molecular-dynamics computational-chemistry drug-discovery gromacs cadd molecular-docking autodock-vina charmm-gui cgenff nrf2
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Updated
Jul 15, 2026 - Python