Computational Medicinal Chemistry for Drug Discovery

Edited by: Patrick Bultinck (Ghent University, Belgium) and Jan P. Tollenaere, Hans De Winter, Wilfried Langenaeker (Janssen Research Foundation, Beerse, Belgium) Presents semi-empirical, hybrid, and quantum chemical methods and explores reactivity, molecular, and quantum-chemical descriptors in QSAR. Views pharmacophore discovery and the use of 3D pharmacophore models in 3D database searching. Studies vibrational circular dichroism spectroscopy for the sterochemical characterization of chiral molecules. TABLE OF CONTENTS Molecular Mechanics: Comparison of Force Fields Klaus Gundertofte, Per-Ola Norrby, and Tommy Liljefors Semi-Empirical Methods Thomas Bredow Wave Function-Based Quantum Trygve Helgaker, Poul Jorgensen, Jeppe Olsen, and Wim Klopper Density Functional Theory Paul Ayers and Weitao Yang Hybrid Methods Jean-Louis Rivail Accuracy and Applicability of Quantum Chemical Methods in Computational Medicinal Chemistry Christopher J. Barden and Henry F. Schaefer III 3D Structural Generation and Conformational Searching Jens Sadowski, Christof H. Schwab, and Johann Gasteiger Molecular Electrostatic Potential Peter Politzer and Jane S. Murray Nonbonded Interactions Steve Scheiner Solvent Simulation Jill E. Gready, Peter L. Cummins, and Andrey A. Bliznyuk Reactivity Descriptors P.K. Chattaraj, S. Nath, and B. Maiti Transition States and Transition Structures Orlando Acevedo and Jeffrey D. Evanseck Molecular Similarity, Quantum Topology, and Shape Paul G. Mezey Quantum Similarity and QSAR Ramon Carbo-Dorca and Xavier Giron s Protein Structure Validation: What Good Is Beauty If It Cannot Be Seen? Sander B. Nabuurs, Chris A. E. M. Spronk, Elmar Krieger, Rob W. W. Hooft, and Gerrit Vriend Docking and Scoring Ingo Muegge and Istvan Enyedy Pharacophore Discovery: A Critical Review John H. Van Drie Use of 3D Pharmacophore Models in 3D-Database Searching R my D. Hoffman, Sonja Meddeb, and Thierry Langer Substructure and Maximal Common Substructure Searching Lingran Chen Molecular Descriptors Geoff M. Downs 2D QSAR Models: Hansch and Free Wilson Analysis Hugo Kubinyi 3D QSAR Modeling in Drug Design Tudor I. Oprea Library Design and Combinational Chemistry Valerie J. Gillet Quantum-Chemical Descriptors in QSAR Mati Karelson Data Mining and Its Applications in Drug Discovery Michael F. M. Engels and Theo H. Reijmers Vibrational Circular Dichroism Spectroscopy: A New Tool for the Sterochemical Characterization of Chiral Molecules Philip J. Stephens Sialidases: A Target for Rational Drug Design Jeffrey C. Dyason, Jennifer C. Wilson, and Mark von Itzstein Glossary Jan Tollenaer and E.E. Moret Index