1st Edition

Computational Medicinal Chemistry for Drug Discovery

    Observing computational chemistry's proven value to the introduction of new medicines, this reference offers the techniques most frequently utilized by industry and academia for ligand design. Featuring contributions from more than fifty pre-eminent scientists, Computational Medicinal Chemistry for Drug Discovery surveys molecular structure computation, intermolecular behavior, ligand-receptor interaction, and modeling responding to market demands in its selection and authoritative treatment of topics. The book examines molecular mechanics, semi-empirical methods, wave function-based quantum chemistry, density functional theory, 3-D structure generation, and hybrid methods.

    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


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

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