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Computational Medicinal Chemistry for Drug Discovery
Posted on 2010-04-14
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More Patrick Bultinck (Editor), «» 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 Link: http://rapidshare.de/files/32279917/CMCfDD.rar
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