Front cover image for Computational medicinal chemistry for drug discovery

Computational medicinal chemistry for drug discovery

This work presents semi-empirical, hybrid, and quantum chemical methods and explores reactivity, molecular, and quantum-chemical descriptors in QSAR
Print Book, English, ©2004
Marcel Dekker, New York, ©2004
xiv, 794 pages : illustrations (some color) ; 26 cm
9780824747749, 0824747747
1. Molecular mechanics and comparison of force fields
2. Semiempirical methods
3. Wave function-based quantum chemistry
4. Density-functional theory
5. Hybrid quantum mechanical/molecular mechanical methods
6. Accuracy and applicability of quantum chemical methods in computational medicinal chemistry
7. 3D structure generation and conformational searching
8. Molecular electrostatic potentials
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 quantitative structure-activity relationships
15. Protein structures: What good is beauty if it cannot be seen?
16. Docking and scoring
17. Pharmacophore 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 analyses
22. 3D QSAR modeling in drug design
23. Computational aspects of library design and combinatorial chemistry
24. Quantum-chemical descriptors in QSAR
25. Data mining applications in drug discovery
26. Vibrational circular dichroism spectroscopy: A new tool for the sterochemical characterization of chiral molecules
27. Sialidases: Targets for rational drug design to access electronic resource