Computational Drug Design: A Guide for Computational and Medicinal Chemists [With CDROM] (Hardcover)

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.