Molecular Docking in Drug Design: Basic Concepts and Application Spectrums

Apr 19, 2026

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Computational approaches underpin drug discovery from hit identification to lead optimization, with molecular docking enabling prediction of ligand placement within enzyme active pockets. Scoring functions assess biological activity by analyzing ligand–target interactions and estimate binding affinity. Widely used in academia and industry, docking relies on ligand and protein components to elucidate molecular recognition. This review summarizes core principles, classifications, techniques, and applications of molecular docking.

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Molecular Docking in Drug Design: Basic Concepts and Application Spectrums

Apr 19, 2026

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