Molecular docking for drug discovery and development: a widely used approach but far from perfect

Guimin Wang; Weiliang Zhu

doi:10.4155/fmc-2016-0143

Molecular docking for drug discovery and development: a widely used approach but far from perfect

Future Med Chem. 2016 Sep;8(14):1707-10. doi: 10.4155/fmc-2016-0143. Epub 2016 Aug 31.

Authors

Guimin Wang^{1

2}, Weiliang Zhu¹

Affiliations

¹ 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.
² University of Chinese Academy of Sciences, No. 19A Yuquan Road, Beijing, 100049, China.

PMID: 27578269
DOI: 10.4155/fmc-2016-0143

No abstract available

Keywords: covalent binding; free energy; molecular docking; scoring function; solvent molecule; structural flexibility; thermodynamics and kinetics.

Publication types

Editorial
Research Support, Non-U.S. Gov't

MeSH terms

Animals
Binding Sites
Drug Discovery / methods*
Humans
Molecular Docking Simulation
Nucleic Acids / chemistry
Nucleic Acids / metabolism*
Protein Binding
Proteins / chemistry
Proteins / metabolism*
Thermodynamics

Substances

Nucleic Acids
Proteins