Authors: J. Irwin, D.M. Lorber, S.L. McGovern, B. Wei and B.K. Shoichet
Affilation: Northwestern University, United States
Pages: 50 - 51
Keywords: drug discovery, drug design, structure-based drug design, pharmaceutical discovery
Molecular docking screens large databases of small molecules by orienting and scoring them in the binding site of a protein. Top-ranked molecules may be tested for binding affinity in vitro, and may become lead compounds, the starting point for drug development and optimization. General background in molecular docking and an overview of some recent developments in this field are given in this section. Examples of where docking has been applied to experimental systems will be discussed.