title: Advances and challenges in protein-ligand docking.
abstract: 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 aspects in protein-ligand docking. Challenges and possible future directions are discussed in the Conclusion.
authors.affiliation: Dalton Cardiovascular Research Center, University of Missouri, Columbia, MO 65211, USA; Email: huangshe@missouri.edu.
authors.forename: Sheng-You
authors.initials: SY
authors.lastname: Huang
authors.forename: Xiaoqin
authors.initials: X
authors.lastname: Zou
mesh_terms: D001665:Binding Sites; D008024:Ligands; D062105:Molecular Docking Simulation / Q000379:methods*; D011487:Protein Conformation; D011506:Proteins / Q000737:chemistry*
chemical_list: D008024:Ligands; D011506:Proteins