edited by
Patrick Bultinck et al

Presents semi-empirical, hybrid, and quantum chemical methods and explores reactivity, molecular, and quantum-chemical descriptors in QSAR. Views pharmacophore discovery and the use of 3D pharmacophore models in 3D database searching. Studies vibrational circular dichroism spectroscopy for the sterochemical characterization of chiral molecules.

Contents

1. Molecular Mechanics: Comparison of Force Fields
2. Semi-Empirical Methods
3. Wave Function-Based Quantum
4. Density Functional Theory
5. Hybrid Methods
6. Accuracy and Applicability of Quantum Chemical Methods in Computational Medicinal Chemistry
7. 3D Structural Generation and Conformational Searching
8. Molecular Electrostatic Potential
9. Nonbonded Interactions
10. Solvent Simulation
11. Reactivity Descriptors
12. Transition States and Transition Structures
13. Molecular Similarity, Quantum Topology, and Shape
14. Quantum Similarity and QSAR
15. Protein Structure Validation: What Good Is Beauty If It Cannot Be Seen?
16. Docking and Scoring
17. Pharacophore Discovery: A Critical Review
18. Use of 3D Pharmacophore Models in 3D-Database Searching
19. Substructure and Maximal Common Substructure Searching
20. Molecular Descriptors
21. 2D QSAR Models: Hansch and Free Wilson Analysis
22. 3D QSAR Modeling in Drug Design
23. Library Design and Combinational Chemistry
24. Quantum-Chemical Descriptors in QSAR Mati Karelson Data Mining and Its Applications in Drug Discovery
25. Vibrational Circular Dichroism Spectroscopy: A New Tool for the Sterochemical Characterization of Chiral Molecules
26. Sialidases: A Target for Rational Drug Design

Glossary
Index

click here to see books • videos • cd-roms of related interest