Computational Medicinal Chemistry for Drug Discovery

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

• Publisher: CRC Press
• Year: 2003
• eBook ISBN: 9780203913390
• Edition: 1
• Topic: Physical Sciences
• Subtopic: Chemistry
• Index: Chemistry

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

• Book Cover
• Title
• Copyright
• Preface
• Contents
• 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 Searchingy
• 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
• Glossary
• Index