Computational methods for molecular docking

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Description

This tutorial was one of eight tutorials selected to be presented at the Third International Conference on Intelligent Systems for Molecular Biology which was held in the United Kingdom from July 16 to 19, 1995. Recently, it has been demonstrated that the knowledge of the three-dimensional structure of the protein can be used to derive new protein ligands with improved binding properties. This tutorial focuses on the following questions: What is its binding affinity toward a particular receptor? What are putative conformations of a ligand at the binding site? What are the similarities of different ligands in terms of their ... continued below

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125 p.

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Klebe, G. & Lengauer, T. December 31, 1995.

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This article is part of the collection entitled: Office of Scientific & Technical Information Technical Reports and was provided by UNT Libraries Government Documents Department to Digital Library, a digital repository hosted by the UNT Libraries. It has been viewed 11 times . More information about this article can be viewed below.

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  • Stanford University
    Publisher Info: Stanford Univ., CA (United States)
    Place of Publication: California

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Description

This tutorial was one of eight tutorials selected to be presented at the Third International Conference on Intelligent Systems for Molecular Biology which was held in the United Kingdom from July 16 to 19, 1995. Recently, it has been demonstrated that the knowledge of the three-dimensional structure of the protein can be used to derive new protein ligands with improved binding properties. This tutorial focuses on the following questions: What is its binding affinity toward a particular receptor? What are putative conformations of a ligand at the binding site? What are the similarities of different ligands in terms of their recognition capabilities? Where and in which orientation will a ligand bind to the active site? How is a new putative protein ligand selected? An overview is presented of the algorithms which are presently used to handle and predict protein-ligand interactions and to dock small molecule ligands into proteins.

Physical Description

125 p.

Notes

OSTI as DE96014304

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  • Intelligent Systems for Molecular Biology (ISMB) conference, Cambridge (United Kingdom), 16-19 Jul 1995

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  • Other: DE96014304
  • Report No.: CONF-9507246--1
  • Grant Number: FG03-95ER62031
  • Office of Scientific & Technical Information Report Number: 373866
  • Archival Resource Key: ark:/67531/metadc687384

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Creation Date

  • December 31, 1995

Added to The UNT Digital Library

  • July 25, 2015, 2:20 a.m.

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  • Feb. 17, 2017, 6:02 p.m.

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Klebe, G. & Lengauer, T. Computational methods for molecular docking, article, December 31, 1995; California. (digital.library.unt.edu/ark:/67531/metadc687384/: accessed September 24, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.