title: Molecular docking for drug discovery and development: a widely used approach but far from perfect.
authors: Drug Discovery & Design Center, CAS Key Laboratory of Receptor Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai, 201203, China.|University of Chinese Academy of Sciences, No. 19A Yuquan Road, Beijing, 100049, China.
authors: Guimin
authors: G
authors: Wang
authors: Drug Discovery & Design Center, CAS Key Laboratory of Receptor Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai, 201203, China.
authors: Weiliang
authors: W
authors: Zhu
mesh_terms: D000818:Animals; D001665:Binding Sites; D055808:Drug Discovery / Q000379:methods*; D006801:Humans; D062105:Molecular Docking Simulation; D009696:Nucleic Acids / Q000737:chemistry / Q000378:metabolism*; D011485:Protein Binding; D011506:Proteins / Q000737:chemistry / Q000378:metabolism*; D013816:Thermodynamics
chemical_list: D009696:Nucleic Acids; D011506:Proteins
keywords: covalent binding; free energy; molecular docking; scoring function; solvent molecule; structural flexibility; thermodynamics and kinetics