Fragment Based Drug Design

Part I. Tools 1. Designing a Diverse High Quality Library for Crystallography Based FBDD Screening Brett A. Tounge, Michael H. Parker 2. Preparation of Protein Samples for NMR Structure, Function, and Small-Molecule Screening Studies Thomas B. Acton, Rong Xiao, James Aramini, William A. Buchwald, Colleen Ciccosanti, Ken Conover, Keith Hamilton, Yuanpeng Janet Huang, Haleema Janjua, Paolo Rossi, Seema Sharma, G.V.T.Swapna, Huang Wang, Li Zhao, Gaetano T. Montelione 3. Key Factors for Successful Generation of Protein-Fragment Structures: Requirements on Protein, Crystals, and Technology Anja Jestel, Stefan Steinbacher 4. Automated Crystal Amplification and Compound Dispensation for FBDD Analysis Francis A. Lewandowski, Brett A. Tounge, Cynthia M. Milligan 5. Hardware and Protocols for Rapid Fragment Based Structure Determination Richard S. Alexander, John C. Spurlino 6. Using Computational Techniques in Fragment-Based Drug Discovery Renee L. DesJarlais 7. Computational Approaches to De Novo Discovery of Fragment Binding for Unprecedented Protein States Zenon D. Konteatis, Jinming Zou, Anthony E. Klon, Siavash Meshkat Part II. Practical Approaches 8. How to Avoid Rediscovering the Known Lawrence C. Kuo 9. From Experimental Design to Data Analysis: A Comprehensive Walk-Through of Fragment Identification Using Surface Plasmon Resonance Anthony M. Giannetti 10. Practical Aspects of NMR Based Fragment Screening Christopher Lepre 11. Fluorescent Protein Thermal Shifts to Identify Low Molecular Weight Fragments James K. Kranz, Matthew J. Todd 12. A HTS Reporter Displacement Assay for Fragment Screening and Fragment Evolution Towards Leads with Optimized Binding Affinity, Binding Kinetics, and Kinetic Selectivity Lars Neumann 13. Fragment Screening of Stabilized G-Protein Coupled Receptors Using Biophysical Methods Miles Congreve, Fiona H. Marshall, David Myszka, Gregg Siegal 14. Predicting the Success of a Fragment Screening by X-Ray Crystallography Douglas Davies, Lance Stewart 15. Fragment Screening Purely with Protein Crystallography John C. Spurlino 16. Structure Density Relationship Based FBDD Marta C. Abad, Xuqing Zhang, Alan C. Gibbs Part III. Lead Generation Examples 17. Lead Generation and Examples - Opinions Regarding How to Follow Up Hits Masaya Orita, Kazuki Ohno, Masaichi Warizaya, Yasushi Amano, Tatsuya Niimi 18. High Throughput Thermodynamics for Selection of Fragment Hits and Guidance of Fragment Evolution Lars Neumann 19. Medicinal Chemistry Inspired Fragment Based Drug Discovery James C. Lanter, Xuqing Zhang, Zhihua Sui 20. Experiences in Fragment-Based Lead Discovery Roderick E. Hubbard, James B. Murray 21. Advancing Fragment Binders to Lead Like Compounds Using Ligand and Protein Based NMR Spectroscopy Till Maurer 22. Effective Progression of NMR-Directed Fragment Hits Hugh Eaton, Daniel Wyss 23. Fragment Screening of Infectious Disease Targets in a Structural Genomics Environment Douglas Davies, Lance Stewart