Nanotech 2002 Vol. 2
Nanotech 2002 Vol. 2
Technical Proceedings of the 2002 International Conference on Computational Nanoscience and Nanotechnology

Computer Aided Drug Design Chapter 3

Docking and Drug Discovery

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.

ISBN: 0-9708275-6-3
Pages: 504

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