Computational medicinal chemistry for drug discovery / edited by Patrick Bultinck ... [et al.]. - New York : Marcel Dekker, c2004. - xiv, 794 p., [20] p. of plates : ill. (some col.) ; 27 cm.



Surveys molecular structure computation, intermolecular behavior, ligand-receptor interaction, and modeling responding to market demands. This book examines molecular mechanics, semi-empirical methods, wave function-based quantum chemistry, density functional theory, 3-D structure generation and hybrid methods.

Includes bibliographical references and index.

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. Table of contents



0824747747 (alk. paper)

2004302526


Pharmaceutical chemistry--Data processing.
Drugs--Design--Data processing.
Chemistry, Pharmaceutical--methods.
Drug Design.

RS418 / .C667 2004

615.19 / COM 2004

2004 C-002 QV 744 / C7374 2004

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