Molecular Docking for Computer-Aided Drug Design: Fundamentals, Techniques, Resources and Applications offers in-depth coverage on the use of molecular docking for drug design. The book is divided into three main sections that cover basic techniques, tools, web servers and applications. It is an essential reference for students and researchers involved in drug design and discovery.
1. Molecular Docking for Computer-Aided Drug Design - p. iii 2. Cover Image - p. iii 3. Title Page - p. iii 4. Copyright Page - p. iv 5. Table of Contents - p. iv 6. Dedication - p. v 7. List of Contributors - p. vii 8. Preface - p. xi 9. Acknowledgments - p. xiii 10. Chapter 1 Modern Tools and Techniques in Computer-Aided Drug Design - p. 1 11. Chapter 2 Biomolecular Talks—Part 1: A Theoretical Revisit on Molecular Modeling and Docking Approaches - p. 31 12. Chapter 3 Post-processing of Docking Results: Tools and Strategies - p. 57 13. Chapter 4 Best Practices for Docking-Based Virtual Screening - p. 75 14. Chapter 5 Virtual Libraries for Docking Methods: Guidelines for the Selection and the Preparation - p. 99 15. Chapter 6 3D Structural Determination of Macromolecules Using X-ray Crystallography Methods - p. 119 16. Chapter 7 Electron Microscopy and Single Particle Analysis for Solving Three-Dimensional Structures of Macromolecules - p. 141 17. Chapter 8 Computational Modeling of Protein Three-Dimensional Structure: Methods and Resources - p. 155 18. Chapter 9 Resources for Docking-Based Virtual Screening - p. 179 19. Chapter 10 Do It Yourself—Dock It Yourself: General Concepts and Practical Considerations for Beginners to Start Molecular Ligand–Target Docking Simulations - p. 205 20. Chapter 11 Use of Molecular Docking as a Decision-Making Tool in Drug Discovery - p. 229 21. Chapter 12 Biomolecular Talks—Part 2: Applications and Challenges of Molecular Docking Approaches - p. 245 22. Chapter 13 Application of Docking for Lead Optimization - p. 271 23. Chapter 14 Multi-Target Drugs as Master Keys to Complex Diseases: Inverse Docking Strategies and Opportunities - p. 295 24. Chapter 15 Drug Repositioning: Principles, Resources, and Application of Structure-Based Virtual Screening for the Identification of Anticancer Agents - p. 313 25. Chapter 16 Design and Discovery of Kinase Inhibitors Using Docking Studies - p. 337 26. Chapter 17 Docking Approaches Used in Epigenetic Drug Investigations - p. 367 27. Chapter 18 Molecular Docking for Natural Product Investigations: Pitfalls and Ways to Overcome Them - p. 391 28. Chapter 19 Advances in Docking-Based Drug Design for Microbial and Cancer Drug Targets - p. 407 29. Chapter 20 Role of Bioinformatics in Subunit Vaccine Design - p. 425 30. Chapter 21 Computational Approaches Toward Development of Topoisomerase I Inhibitor: A Clinically Validated Target - p. 441 31. Chapter 22 Docking-Based Virtual Screening Using PyRx Tool: Autophagy Target Vps34 as a Case Study - p. 463 32. Chapter 23 Molecular Docking: A Contemporary Story About Food Safety - p. 479 33. Index - p. 493
Molecular Docking for Computer-Aided Drug Design: Fundamentals, Techniques, Resources and Applications offers in-depth coverage on the use of molecular docking for drug design. The book is divided into three main sections that cover basic techniques, tools, web servers and applications. It is an essential reference for students and researchers involved in drug design and discovery.
1. Molecular Docking for Computer-Aided Drug Design - p. iii 2. Cover Image - p. iii 3. Title Page - p. iii 4. Copyright Page - p. iv 5. Table of Contents - p. iv 6. Dedication - p. v 7. List of Contributors - p. vii 8. Preface - p. xi 9. Acknowledgments - p. xiii 10. Chapter 1 Modern Tools and Techniques in Computer-Aided Drug Design - p. 1 11. Chapter 2 Biomolecular Talks—Part 1: A Theoretical Revisit on Molecular Modeling and Docking Approaches - p. 31 12. Chapter 3 Post-processing of Docking Results: Tools and Strategies - p. 57 13. Chapter 4 Best Practices for Docking-Based Virtual Screening - p. 75 14. Chapter 5 Virtual Libraries for Docking Methods: Guidelines for the Selection and the Preparation - p. 99 15. Chapter 6 3D Structural Determination of Macromolecules Using X-ray Crystallography Methods - p. 119 16. Chapter 7 Electron Microscopy and Single Particle Analysis for Solving Three-Dimensional Structures of Macromolecules - p. 141 17. Chapter 8 Computational Modeling of Protein Three-Dimensional Structure: Methods and Resources - p. 155 18. Chapter 9 Resources for Docking-Based Virtual Screening - p. 179 19. Chapter 10 Do It Yourself—Dock It Yourself: General Concepts and Practical Considerations for Beginners to Start Molecular Ligand–Target Docking Simulations - p. 205 20. Chapter 11 Use of Molecular Docking as a Decision-Making Tool in Drug Discovery - p. 229 21. Chapter 12 Biomolecular Talks—Part 2: Applications and Challenges of Molecular Docking Approaches - p. 245 22. Chapter 13 Application of Docking for Lead Optimization - p. 271 23. Chapter 14 Multi-Target Drugs as Master Keys to Complex Diseases: Inverse Docking Strategies and Opportunities - p. 295 24. Chapter 15 Drug Repositioning: Principles, Resources, and Application of Structure-Based Virtual Screening for the Identification of Anticancer Agents - p. 313 25. Chapter 16 Design and Discovery of Kinase Inhibitors Using Docking Studies - p. 337 26. Chapter 17 Docking Approaches Used in Epigenetic Drug Investigations - p. 367 27. Chapter 18 Molecular Docking for Natural Product Investigations: Pitfalls and Ways to Overcome Them - p. 391 28. Chapter 19 Advances in Docking-Based Drug Design for Microbial and Cancer Drug Targets - p. 407 29. Chapter 20 Role of Bioinformatics in Subunit Vaccine Design - p. 425 30. Chapter 21 Computational Approaches Toward Development of Topoisomerase I Inhibitor: A Clinically Validated Target - p. 441 31. Chapter 22 Docking-Based Virtual Screening Using PyRx Tool: Autophagy Target Vps34 as a Case Study - p. 463 32. Chapter 23 Molecular Docking: A Contemporary Story About Food Safety - p. 479 33. Index - p. 493
