Molecular docking

Computational molecular docking, sometimes called virtual screening or ligand docking, is a research technique for predicting whether a small molecule, called a ligand, will bind to a protein. This is done by modelling the interaction between protein and ligand: if the geometry of the pair is complementary and involves favorable biochemical interactions, the ligand will potentially bind the protein in vitro or in vivo.

Related Topics:
Ligand - Modelling - Biochemical interactions - In vitro - In vivo

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