Chemical Library Design

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