Advances and Challenges in Protein-Ligand Docking

  title={Advances and Challenges in Protein-Ligand Docking},
  author={Sheng-You Huang and Xiaoqin Zou},
  booktitle={International journal of molecular sciences},
Molecular docking is a widely-used computational tool for the study of molecular recognition, which aims to predict the binding mode and binding affinity of a complex formed by two or more constituent molecules with known structures. An important type of molecular docking is protein-ligand docking because of its therapeutic applications in modern structure-based drug design. Here, we review the recent advances of protein flexibility, ligand sampling, and scoring functions-the three important… CONTINUE READING