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Virtual screening in drug discovery /
edited by Juan Alvarez, Brian Shoichet.
imprint
Boca Raton : Dekker/CRC, 2005.
description
470 p.
ISBN
0824754794 (alk. paper)
format(s)
Book
Holdings
More Details
imprint
Boca Raton : Dekker/CRC, 2005.
isbn
0824754794 (alk. paper)
catalogue key
5391481
 
Includes bibliographical references and index.
A Look Inside
Reviews
This item was reviewed in:
SciTech Book News, June 2005
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Summaries
Back Cover Copy
Examining the scope and limitations of virtual screening, this book explores the algorithms involved and how to actually use them. The book offers perspectives on both ligand-based and docking-based virtual screens and frames many of the challenges currently facing the field. It covers how to choose compounds that are best suited as drug leads and discusses ligand-based approaches, including descriptor-based similarity, traditional pharmacophore searching, and similarity based 3D-pharmacophore fingerprints. The book outlines practical considerations relating to the energetics of protein-ligand binding and target-site topography and delineates specific docking algorithms and strategies.
Main Description
Virtual screening can reduce costs and increase hit rates for lead discovery by eliminating the need for robotics, reagent acquisition or production, and compound storage facilities. The increased robustness of computational algorithms and scoring functions, the availability of affordable computational power, and the potential for timely structural determination of target molecules, have provided new opportunities for virtual screening, and made it more practical. Why then, isn't everyone using virtual screening? Examining the scope and limitations of this method, Virtual Screening in Drug Discovery explores the algorithms involved and how to actually use them.Part I offers perspectives on both ligand-based and docking-based virtual screens. The authors of these chapters frame many of the challenges currently facing the field. Part II considers the choice of compounds that are best suited as drug leads. Part III discusses ligand-based approaches, including descriptor-based similarity, traditional pharmacophore searching, and similarity based 3D-pharmacophore fingerprints. The final two sections are devoted to molecular docking. Part IV outlines some important and practical considerations relating to the energetics of protein-ligand binding and target-site topography, whereas specific docking algorithms and strategies are discussed in Part V.Notwithstanding this list of subjects, the book does not overwhelm you with more information than you need-many of the strategies outlined will transcend the specifics of any given method. Nor does the book purport to offer single best ways to use the programs. What it does is provide a snapshot of virtual screening that gives you easy access to strategies and techniques for lead discovery.
Main Description
Virtual screening can reduce costs and increase hit rates for lead discovery by eliminating the need for robotics, reagent acquisition or production, and compound storage facilities. The increased robustness of computational algorithms and scoring functions, the availability of affordable computational power, and the potential for timely structural determination of target molecules, have provided new opportunities for virtual screening, and made it more practical. Why then, isn "t everyone using virtual screening? Examining the scope and limitations of this method, Virtual Screening in Drug Discovery explores the algorithms involved and how to actually use them. Part I offers perspectives on both ligand-based and docking-based virtual screens. The authors of these chapters frame many of the challenges currently facing the field. Part II considers the choice of compounds that are best suited as drug leads. Part III discusses ligand-based approaches, including descriptor-based similarity, traditional pharmacophore searching, and similarity based 3D-pharmacophore fingerprints. The final two sections are devoted to molecular docking. Part IV outlines some important and practical considerations relating to the energetics of protein-ligand binding and target-site topography, whereas specific docking algorithms and strategies are discussed in Part V . Notwithstanding this list of subjects, the book does not overwhelm you with more information than you need ”many of the strategies outlined will transcend the specifics of any given method. Nor does the book purport to offer single best ways to use the programs. What it does is provide a snapshot of virtual screening that gives you easy access to strategies and techniques for lead discovery. Daniel E. Levy, editor of the Drug Discovery Series, is the founder of DEL BioPharma, a consulting service for drug discovery programs. He also maintains a blog that explores organic chemistry.
Main Description
Virtual screening can reduce costs and increase hit rates for lead discovery by eliminating the need for robotics, reagent acquisition or production, and compound storage facilities. The increased robustness of computational algorithms and scoring functions, the availability of affordable computational power, and the potential for timely structural determination of target molecules, have provided new opportunities for virtual screening, and made it more practical. Why then, isn't everyone using virtual screening? Examining the scope and limitations of this method, Virtual Screening in Drug Discovery explores the algorithms involved and how to actually use them. Part I offers perspectives on both ligand-based and docking-based virtual screens. The authors of these chapters frame many of the challenges currently facing the field. Part II considers the choice of compounds that are best suited as drug leads. Part III discusses ligand-based approaches, including descriptor-based similarity, traditional pharmacophore searching, and similarity based 3D-pharmacophore fingerprints. The final two sections are devoted to molecular docking. Part IV outlines some important and practical considerations relating to the energetics of protein-ligand binding and target-site topography, whereas specific docking algorithms and strategies are discussed in Part V . Notwithstanding this list of subjects, the book does not overwhelm you with more information than you need-many of the strategies outlined will transcend the specifics of any given method. Nor does the book purport to offer single best ways to use the programs. What it does is provide a snapshot of virtual screening that gives you easy access to strategies and techniques for lead discovery. Daniel E. Levy, editor of the Drug Discovery Series, is the founder of DEL BioPharma, a consulting service for drug discovery programs. He also maintains a blog that explores organic chemistry.
Table of Contents
Virtual screening : scope and limitations
Addressing the virtual screening challenge : the Flex approach
An analysis of critical factors affecting docking and scoring
Compound selection for virtual screening
Experimental identification of promiscuous, aggregate-forming screening hits
Data mining approaches for enhancement of knowledge-based content of De Novo chemical libraries
Pharmacophore-based virtual screening : a practical perspective
Using pharmacophore multiplet fingerprints for virtual high throughput screening
Potential functions for virtual screening and ligand binding calculations : some theoretical considerations
Solvation-based scoring for high throughput docking
Classification of ligand-receptor complexes based on receptor binding site characteristics
A practical guide to DOCK 5
Pharmacophore-based molecular docking : a practical guide
Fragment-based high throughput docking
Protein-ligand docking and virtual screening with GOLD
Table of Contents provided by Blackwell. All Rights Reserved.

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