Computational Drug Design (eBook)

David C. Young, PhD, is HPC Computational Specialist for Computer Sciences Corp., under contract to the Alabama Supercomputer Authority, where he heads user and application support for research and educational activities. Dr. Young has extensive experience in designing drugs and writing drug design software. He is the author of Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems, also published by Wiley.

Preface.

Acknowledgements.

About the Author.

Symbols Used in This Book.

Book Abstract.

1. Introduction.

Part I: The Drug Design Process.

2. Properties that Make a Molecule a Good Drug.

3. Target Identification.

4. Target characterization.

5. The Drug Design Process for a Known Protein target.

6. The Drug Design Process for an Unknown target.

7. Drug Design for Other targets.

8. Compound Library Design.

Part II: computational Tools and Techniques.

9. Homology Model Building.

10. Molecular Mechanics.

11. Protein Folding.

12. Docking.

13. Pharmacophore Models.

14. QSAR.

15. 3D-QSAR.

16. Quantum Mechanics in Drug Design.

17. De novo and Other AI Techniques.

18. Cheminformatics.

19. ADMET.

20. Multiobjective Optimization.

21. Automation of Tasks.

Part III: Related Topics.

22. Bioinformatics.

23. Simulations at the Cellular and Organ Level.

24. Synthesis Route Prediction.

25. Proteomics.

26. Prodrug Approaches.

27. Future Developments in Drug design.

Appendix: About the CD.

Glossary.

Index.

"In conclusion, this book provides a comprehensive introduction to computational drug design for scientists (e.g. medicinal chemists and pharmacologists, particularly at industrial level) who are not familiar with computational methods and who wish to discuss simulation outcomes with colleagues from computational departments. It provides a similarly comprehensive introduction for students, while also covering aspects not usually touched on by other computational textbooks. Students will then need to deepen their mathematical and theoretical background to become robust computational drug designers." (ChemMedChem, 2010)

"The book has been written in very lucid and readable language." (Journal of Medicinal Chemistry, August 2009)

"As the author states, 'this book is very industry-centric' and was designed to explore the drug design process through the computational techniques that are used in a typical pharmaceutical industry." (JACS Book Reviews, June 2009)