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Docking

Protein-ligand docking is a computational method that predicts the preferred orientation of a ligand when bound to a protein receptor, forming a stable complex. This technique plays a crucial role in the field of drug discovery and design, as it allows researchers to investigate the interactions between potential drug candidates and their target proteins. By understanding these interactions at the molecular level, scientists can rationalize the design of new drugs, optimize existing compounds, and predict their binding affinities and biological activities.

  1. Yang, C., Chen, E. A., & Zhang, Y. (2022). Protein–ligand docking in the machine-learning era. Molecules, 27(14), 4568. DOI: 10.3390/molecules27144568 ↩