Presents protocols with a design-based focus, from introductory overviews to detailed applicationsProvides contributions from expert practitioners featuring their tips for successful implementation of the techniquesIncludes sections on structure-based design, fragment-based design, design for kinase families, and key tools for design
Chemical library technologies have brought about dramatic changes in the drug discovery process, and, though still evolving, they have become an integral part of ongoing drug discovery research. In Chemical Library Design, experts in the field provide methods and detailed protocols delving into this key process of selecting useful, biologically relevant compounds from large pools of synthesizable candidates. This compendium includes chapters on historical overviews, state-of-the-art methodologies, including structure-based and fragment-based library design, practical software tools, and successful and important applications of chemical library design. As a volume in the popular Methods in Molecular Biology™ series, the thorough contributions provide the kind of meticulous deillegalscription and implementation advice that is crucial for getting optimal results.Authoritative and cutting-edge, Chemical Library Design is an ideal reference for all scientists seeking the technology needed to aid in the search for new and vital drugs.
Part I: General Topics1. Historical Overview of Chemical Library DesignRoland E. Dolle2. Chemoinformatics and Library DesignJoe Zhongxiang Zhou3. Molecular Library Design Using Multi-Objective Optimization MethodsChristos A Nicolaou and Christos C. Kannas4. A Scalable Approach to Combinatorial Library DesignPuneet Sharma, Srinivasa Salapaka, and Carolyn Beck5. Application of Free-Wilson Selectivity Analysis for Combinatorial Library DesignSimone Sciabola, Robert V. Stanton, Theresa L. Johnson, and Hualin Xi6. Application of QSAR and Shape Pharmacophore Modeling Approaches for Targeted Chemical Library DesignJerry O. Ebalunode, Weifan Zheng, and Alexander Tropsha7. Combinatorial Library Design from Reagent Pharmacophore FingerprintsHongming Chen, Ola Engkvist, and Niklas BlombergPart II: Structure-Based Library Design8. Docking Methods for Structure-Based Library DesignClaudio N. Cavasotto and Sharangdhar S. Phatak9. Structure-Based Library Design in Efficient Discovery of Novel InhibitorsShunqi Yan and Robert Selliah10. Structure-Based and Property-Compliant Library Design of 11?-HSD1 Adamantyl Amide InhibitorsGenevieve D. Paderes, Klaus Dress, Buwen Huang, Jeff Elleraas, Paul A. Rejto, and Tom PaulyPart III: Fragment-Based Library Design11. Design of Screening Collections for Successful Fragment-Based Lead DiscoveryJames Na and Qiyue Hu12. Fragment-Based Drug DesignEric Feyfant, Jason Cross, Kevin Paris, and Désirée H.H. Tsao13. LEAP into the Pfizer Global Virtual Library (PGVL) Space: Creation of Readily Synthesizable Design Ideas AutomaticallyQiyue Hu, Zhengwei Peng, Jaroslav Kostrowicki, and Atsuo KukiPart IV: Library Design for Kinase Family14. The Design, Annotation, and Application of a Kinase-Targeted-LibraryHualin Xi and Elizabeth A. LunneyPart V: Library Design Tools15. PGVL Hub: An Integrated Desktop Tool for Medicinal Chemists to Streamline Design and Synthesis of Chemical Libraries and Singleton CompoundsZhengwei Peng, Bo Yang, Sarathy Mattaparti, Thom Shulok, Thomas Thacher, James Kong, Jaroslav Kostrowicki, Qiyue Hu, James Na, Joe Zhongxiang Zhou, David Klatte, Bo Chao, Shogo Ito, John Clark, Nunzio Sciammetta, Bob Coner, Chris Waller, and Atsuo Kuki16. Design of Targeted Libraries Against the Human Chk1 Kinase Using PGVL HubZhengwei Peng and Qiyue Hu17. GLARE: A Tool for Product-Oriented Design of Combinatorial LibrariesJean-François Truchon18. CLEVER: A General Design Tool for Combinatorial LibrariesTze Hau Lam, Paul H. Bernardo, Christina L. L. Chai, and Joo Chuan Tong
From the reviews:
"This book contains 18 chapters divided into five sections. ... great interest to investigators designing and synthesizing chemical libraries. ... would be exceedingly useful to programmers or designers interested in developing combinatorial chemical library software utilities and, as such, will appeal to that audience. ... very useful to a broad audience interested in chemical library design ... . it is easy to read. ... a valuable resource that should be educational and serve as a good resource for those interested in Chemical Library Design.” (David L. Roman, Journal of Medicinal Chemistry, Vol. 54 (12), 2011)
Chemical library technology has led to big changes in the drug discovery process. Here, experts provide methods and detailed protocols covering this key process of selecting useful, biologically relevant compounds from large pools of synthesizable candidates.
Chemical library technologies have brought about dramatic changes in the drug discovery process, and, though still evolving, they have become an integral part of ongoing drug discovery research. In Chemical Library Design, experts in the field provide methods and detailed protocols delving into this key process of selecting useful, biologically relevant compounds from large pools of synthesizable candidates. This compendium includes chapters on historical overviews, state-of-the-art methodologies, including structure-based and fragment-based library design, practical software tools, and successful and important applications of chemical library design. As a volume in the popular Methods in Molecular Biology(TM) series, the thorough contributions provide the kind of meticulous deillegalscription and implementation advice that is crucial for getting optimal results.Authoritative and cutting-edge, Chemical Library Design is an ideal reference for all scientists seeking the technology needed to aid in the search for new and vital drugs.
Historical Overview of Chemical Library Design.- Chemoinformatics and Library Design.- Molecular Library Design Using Multi-Objective Optimization Methods.- A Scalable Approach to Combinatorial Library Design.- Application of Free-Wilson Selectivity Analysis for Combinatorial Library Design.- Application of QSAR and Shape Pharmacophore Modeling Approaches for Targeted Chemical Library Design.- Combinatorial Library Design from Reagent Pharmacophore Fingerprints.- Docking Methods for Structure-Based Library Design.- Structure-Based Library Design in Efficient Discovery of Novel Inhibitors.- Structure-Based and Property-Compliant Library Design of 11 -HSD1 Adamantyl Amide Inhibitors.- Design of Screening Collections for Successful Fragment-Based Lead Discovery.- Fragment-Based Drug Design.- LEAP into the Pfizer Global Virtual Library (PGVL) Space: Creation of Readily Synthesizable Design Ideas Automatically.- The Design, Annotation, and Application of a Kinase-Targeted-Library.- PGVL Hub: An Integrated Desktop Tool for Medicinal Chemists to Streamline Design and Synthesis of Chemical Libraries and Singleton Compounds.- Design of Targeted Libraries Against the Human Chk1 Kinase Using PGVL Hub.- GLARE: A Tool for Product-Oriented Design of Combinatorial Libraries.- CLEVER: A General Design Tool for Combinatorial Libraries.
From the reviews:
"This book contains 18 chapters divided into five sections. ... great interest to investigators designing and synthesizing chemical libraries. ... would be exceedingly useful to programmers or designers interested in developing combinatorial chemical library software utilities and, as such, will appeal to that audience. ... very useful to a broad audience interested in chemical library design ... . it is easy to read. ... a valuable resource that should be educational and serve as a good resource for those interested in Chemical Library Design." (David L. Roman, Journal of Medicinal Chemistry, Vol. 54 (12), 2011)
Inhaltsverzeichnis
Part I: General Topics
1. Historical Overview of Chemical Library Design
Roland E. Dolle
2. Chemoinformatics and Library Design
Joe Zhongxiang Zhou
3. Molecular Library Design Using Multi-Objective Optimization Methods
Christos A Nicolaou and Christos C. Kannas
4. A Scalable Approach to Combinatorial Library Design
Puneet Sharma, Srinivasa Salapaka, and Carolyn Beck
5. Application of Free-Wilson Selectivity Analysis for Combinatorial Library Design
Simone Sciabola, Robert V. Stanton, Theresa L. Johnson, and Hualin Xi
6. Application of QSAR and Shape Pharmacophore Modeling Approaches for Targeted Chemical Library Design
Jerry O. Ebalunode, Weifan Zheng, and Alexander Tropsha
7. Combinatorial Library Design from Reagent Pharmacophore Fingerprints
Hongming Chen, Ola Engkvist, and Niklas Blomberg
Part II: Structure-Based Library Design
8. Docking Methods for Structure-Based Library Design
Claudio N. Cavasotto and Sharangdhar S. Phatak
9. Structure-Based Library Design in Efficient Discovery of Novel Inhibitors
Shunqi Yan and Robert Selliah
10. Structure-Based and Property-Compliant Library Design of 11-HSD1 Adamantyl Amide Inhibitors
Genevieve D. Paderes, Klaus Dress, Buwen Huang, Jeff Elleraas, Paul A. Rejto, and Tom Pauly
Part III: Fragment-Based Library Design
11. Design of Screening Collections for Successful Fragment-Based Lead Discovery
James Na and Qiyue Hu
12. Fragment-Based Drug Design
Eric Feyfant, Jason Cross, Kevin Paris, and Désirée H.H. Tsao
13. LEAP into the Pfizer Global Virtual Library (PGVL) Space: Creation of Readily Synthesizable Design Ideas Automatically
Qiyue Hu, Zhengwei Peng, Jaroslav Kostrowicki, and Atsuo Kuki
Part IV: Library Design for Kinase Family
14. The Design, Annotation, and Application of a Kinase-Targeted-Library
Hualin Xi and Elizabeth A. Lunney
Part V: Library Design Tools
15. PGVL Hub: An Integrated Desktop Tool for Medicinal Chemists to Streamline Design and Synthesis of Chemical Libraries and Singleton Compounds
Zhengwei Peng, Bo Yang, Sarathy Mattaparti, Thom Shulok, Thomas Thacher, James Kong, Jaroslav Kostrowicki, Qiyue Hu, James Na, Joe Zhongxiang Zhou, David Klatte, Bo Chao, Shogo Ito, John Clark, Nunzio Sciammetta, Bob Coner, Chris Waller, and Atsuo Kuki
16. Design of Targeted Libraries Against the Human Chk1 Kinase Using PGVL Hub
Zhengwei Peng and Qiyue Hu
17. GLARE: A Tool for Product-Oriented Design of Combinatorial Libraries
Jean-François Truchon
18. CLEVER: A General Design Tool for Combinatorial Libraries
Tze Hau Lam, Paul H. Bernardo, Christina L. L. Chai, and Joo Chuan Tong
Klappentext
Chemical library technologies have brought about dramatic changes in the drug discovery process, and, though still evolving, they have become an integral part of ongoing drug discovery research. In Chemical Library Design, experts in the field provide methods and detailed protocols delving into this key process of selecting useful, biologically relevant compounds from large pools of synthesizable candidates. This compendium includes chapters on historical overviews, state-of-the-art methodologies, including structure-based and fragment-based library design, practical software tools, and successful and important applications of chemical library design. As a volume in the popular Methods in Molecular Biology¿ series, the thorough contributions provide the kind of meticulous deillegalscription and implementation advice that is crucial for getting optimal results.nnAuthoritative and cutting-edge, Chemical Library Design is an ideal reference for all scientists seeking the technology needed to aid in the search for new and vital drugs.
Presents protocols with a design-based focus, from introductory overviews to detailed applications
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Provides contributions from expert practitioners featuring their tips for successful implementation of the techniques
rn
Includes sections on structure-based design, fragment-based design, design for kinase families, and key tools for design
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