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Z702234
Sigma
Computational Medicinal Chemistry for Drug Discovery
| ISBN-10: | 0-82474774-7 |
| ISBN-13: | 978-0-82474774-9 |
Description
| General description | Observing computational chemistry's proven value to the introduction of new medicines, this reference offers the techniques most frequently utilized for ligand deisgn. This book examines molecular mechanics, semi-empirical methods, wave function-based quantum chemistry, density functional theory, 3-D structure generation, conformational analysis and hybrid methods. It views pharmacophore discovery and the use of 3D pharmacophore models in 3D database searching and studies vibrational circular dichroism spectroscopy for the stereochemical characterization of chiral molecules. |
Properties
| publication info | P. Bultinck, et al., ed., Marcel Dekker, 2004, 806 pp., hard cover |
Table Of Contents
| Table of 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 25. Data Mining and Its Applications in Drug Discovery 26. Vibrational Circular Dichroism Spectroscopy: A New Tool for the Sterochemical Characterization of Chiral Molecules 27. Sialidases: A Target for Rational Drug Design Glossary Index |
