Computational medicinal chemistry for drug discovery

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