Irwin J., Lorber D.M., McGovern S.L., Wei B., Shoichet B.K.
Northwestern University, US
Keywords: drug design, drug discovery, pharmaceutical discovery, structure-based drug design
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.
Journal: TechConnect Briefs
Volume: 2, Technical Proceedings of the 2002 International Conference on Computational Nanoscience and Nanotechnology
Published: April 22, 2002
Pages: 50 - 51
Industry sectors: Advanced Materials & Manufacturing | Medical & Biotech
Topics: Biomaterials, Informatics, Modeling & Simulation
ISBN: 0-9708275-6-3