Molecular docking: A powerful tool for predicting protein-ligand interactions


  • Tanya Beril Korkmaz
  • Furkan Ayaz


Molecular docking, Computational biology, Therapeutic development, Molecular interactions


Molecular docking is a computational method used in molecular biology, structural biology and therapeutic discovery to predict how candidate molecules bind with target molecules. While predicting the binding patterns and conformations of the molecules, hardware, software, algorithm, molecule databases and models are widely used. Molecular docking processes consist of the generation and analysis of different possible conformations and orientations of the ligand within the binding site of the receptor/target. The goal is to predict the most favorable binding position or configuration, as well as the strength of the binding affinity between the ligand and receptor. The key elements of molecular docking consist of molecule preparations and using proper scoring parameters. With the help of previous knowledge and advancing technology, it is possible to expand diversity of potent therapeutics with low cost. In this proceeding review, we will focus on molecular docking as a powerful tool to predict protein-ligand interactions.


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