Computational Medicinal Chemistry for Drug Discovery

ISBN-13: 9780824747749 / Angielski / Twarda / 2003 / 1169 str.

Bultinck Bultinck; Patrick Bultinck; Jan P. Tollenaere

Opis

This work presents semi-empirical, hybrid, and quantum chemical methods and explores reactivity, molecular, and quantum-chemical descriptors in QSAR.

Recenzje

"The 27 chapters of the volume are comprehensively written and provide extensive lists of references."
-Anticancer Research, 2006

Spis treści

Preface, Contributors, 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, Glossary, Index

O autorze

Patrick Bultinck, Hans De Winter, Wilfried Langenaeker, Jan P. Tollenare