Computational Medicinal Chemistry for Drug Discovery 1st Edition by Patrick Bultinck, Jan Tollenaere, Wilfried Langenaeker, Hans De Winter ISBN 978-0203913390 0203913390

Computational Medicinal Chemistry for Drug Discovery 1st Edition by Patrick Bultinck, Jan P. Tollenaere, Wilfried Langenaeker, Hans De Winter – Ebook PDF Instant Download/Delivery:  978-0203913390, 0203913390 
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Product details: 

ISBN 10:  0203913390 

ISBN 13: 978-0203913390

Author: Patrick Bultinck, Jan P. Tollenaere, Wilfried Langenaeker, Hans De Winter
Observing computational chemistry’s proven value to the introduction of new medicines, Computational Medicinal Chemistry for Drug Discovery offers the techniques most frequently utilized by industry and academia for ligand design. Featuring contributions from more than 50 preeminent scientists, this book surveys molecular structure computation, intermolecular behavior, ligand-receptor interaction, and modeling. It also examines molecular mechanics, semi-empirical methods, wave function-based quantum chemistry, density functional theory, 3-D structure generation, and hybrid methods.

Table of 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 Stereochemical Characterization of Chiral Molecules

27. Sialidases: Targets for Rational Drug Design

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Tags: Patrick Bultinck, Jan Tollenaere, Wilfried Langenaeker, Hans De Winter, Computational Medicinal Chemistry, Drug Discovery