RSC Biomolecular Sciences
Computational and Structural Approaches to Drug Discovery
Ligand-Protein Interactions
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DOI: 10.1039/9781847557964
Robert Stroud (Editor)
ISBN (online): 978-1-84755-796-4
ISBN (print): 978-0-85404-365-1
Copyright: 2007
Table of Contents
| Title | Page | |
 Front Matter
DOI: 10.1039/9781847557964-FP001 (73Kb) |
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Preface
DOI: 10.1039/9781847557964-FP005 (122Kb) |
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Contents
DOI: 10.1039/9781847557964-FP010 (67Kb) |
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Chapter 1. Facing the Wall in Computationally Based Approaches to Drug Discovery
DOI: 10.1039/9781847557964-00001 (7Mb) |
3 | Full Access |
| Chapter 2. The Changing Landscape in Drug Discovery | 24 | License Access |
| Chapter 3. Purine Nucleoside Phosphorylase | 49 | License Access |
| Chapter 4. Application and Limitations of X-Ray Crystallographic Data in Structure-Guided Ligand and Drug Design | 73 | License Access |
| Chapter 5. Dealing with Bound Waters in a Site: Do they Leave or Stay? | 95 | License Access |
| Chapter 6. Knowledge-Based Methods in Structure-Based Design | 111 | License Access |
| Chapter 7. Combating Drug Resistance – Identifying Resilient Molecular Targets and Robust Drugs | 127 | License Access |
| Chapter 8. Docking Algorithms and Scoring Functions; State-of-the-Art and Current Limitations | 137 | License Access |
| Chapter 9. Application of Docking Methods to Structure-Based Drug Design | 155 | License Access |
| Chapter 10. Strength in Flexibility: Modeling Side-Chain Conformational Change in Docking and Screening | 181 | License Access |
| Chapter 11. Avoiding the Rigid Receptor: Side-Chain Rotamers | 192 | License Access |
| Chapter 12. Computational Prediction of Aqueous Solubility, Oral Bioavailability, P450 Activity and hERG Channel Blockade | 207 | License Access |
| Chapter 13. Shadows on Screens | 223 | License Access |
| Chapter 14. Iterative Docking Strategies for Virtual Ligand Screening | 242 | License Access |
| Chapter 15. Challenges and Progresses in Calculations of Binding Free Energies – What Does it Take to Quantify Electrostatic Contributions to Protein–Ligand Interactions? | 268 | License Access |
| Chapter 16. Discovery and Extrapolation of Fragment Structures towards Drug Design | 293 | License Access |
| Chapter 17. A Link Means a Lot: Disulfide Tethering in Structure-Based Drug Design | 319 | License Access |
| Chapter 18. The Impact of Protein Kinase Structures on Drug Discovery | 349 | License Access |
| Subject index | License Access |
