Molecular docking and drug design

J. J. Irwin; D. M. Lorber; S. L. McGovern; B. Wei; B. K. Shoichet

Molecular docking and drug design

J. J. Irwin, D. M. Lorber, S. L. McGovern, B. Wei, B. K. Shoichet

Research output: Contribution to journal › Article › peer-review

Abstract

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.

Original language	English (US)
Pages (from-to)	50-51
Number of pages	2
Journal	2002 International Conference on Computational Nanoscience and Nanotechnology - ICCN 2002
State	Published - Jan 1 2002
Externally published	Yes

Keywords

Drug design
Drug discovery
Pharmaceutical discovery
Structure-based drug design

ASJC Scopus subject areas

General Engineering

Cite this

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AU - Lorber, D. M.

AU - McGovern, S. L.

AU - Wei, B.

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KW - Drug discovery

KW - Pharmaceutical discovery

KW - Structure-based drug design

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Molecular docking and drug design

Abstract

Keywords

ASJC Scopus subject areas

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