Computational medicinal chemistry for drug discovery (Book, 2004) []
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Computational medicinal chemistry for drug discovery

Computational medicinal chemistry for drug discovery

Author: Patrick Bultinck
Publisher: New York : Marcel Dekker, ©2004.
Edition/Format:   Print book : EnglishView all editions and formats
This work presents semi-empirical, hybrid, and quantum chemical methods and explores reactivity, molecular, and quantum-chemical descriptors in QSAR.
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Genre/Form: Aufsatzsammlung
Material Type: Internet resource
Document Type: Book, Internet Resource
All Authors / Contributors: Patrick Bultinck
ISBN: 9780824747749 0824747747
OCLC Number: 54966318
Description: xiv, 794 pages : illustrations (some color) ; 26 cm
Contents: 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.
Responsibility: edited by Patrick Bultinck [and others].
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Surveys molecular structure computation, intermolecular behavior, ligand-receptor interaction, and modeling responding to market demands. This book examines molecular mechanics, semi-empirical  Read more...


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

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