Computational medicinal chemistry for drug discovery /
edited by Patrick Bultinck. [and others].
- 1 online resource (xiv, 794 pages)
chapter 1 Molecular Mechanics and Comparison of Force Fields / chapter 2 Semiempirical Methods / chapter 3 Wave Function�Based Quantum Chemistry / chapter 4 Density-Functional Theory / chapter 5 Hybrid Quantum Mechanical/Molecular Mechanical Methods / chapter 6 Accuracy and Applicability of Quantum Chemical Methods in Computational Medicinal Chemistry / chapter 7 3D Structure Generation and Conformational Searching / chapter 8 Molecular Electrostatic Potentials / chapter 9 Nonbonded Interactions / chapter 10 Solvent Simulation / chapter 11 Reactivity Descriptors / chapter 12 Transition States and Transition Structures / chapter 13 Molecular Similarity, Quantum Topology, and Shape / chapter 14 Quantum Similarity and Quantitative Structure�Activity Relationships / chapter 15 Protein Structures: What Good Is Beauty If It Cannot Be Seen? / chapter 16 Docking and Scoring / chapter 17 Pharmacophore Discovery: A Critical Review / chapter 18 Use of 3D Pharmacophore Models in 3D Database Searchingy / chapter 19 Substructure and Maximal Common Substructure Searching / chapter 20 Molecular Descriptors / chapter 21 2D QSAR Models: Hansch and Free�Wilson Analyses / chapter 22 3D QSAR Modeling in Drug Design / chapter 23 Computational Aspects of Library Design and Combinatorial Chemistry / chapter 24 Quantum-Chemical Descriptors in QSAR / chapter 25 Data Mining Applications in Drug Discovery / chapter 26 Vibrational Circular Dichroism Spectroscopy: A New Tool for the Sterochemical Characterization of Chiral Molecules / chapter 27 Sialidases: Targets for Rational Drug Design / Tommy Liljefors -- Thomas Bredow -- Trygve Helgaker -- Paul W. Ayers -- Jean-Louis Rivail -- Christopher J. Barden and Henry F. Schaefer III -- Jens Sadowski -- Peter Politzer -- Steve Scheiner -- Peter L. Cummins -- P. K. Chattaraj -- Orlando Acevedo -- Paul G. Mezey -- Ramon Carbo�-Dorca and Xavier Girone's -- Sander B. Nabuurs -- Ingo Muegge -- John H. Van Drie -- Re�my D. Hoffmann, Sonja Meddeb, and Thierry Langer -- Lingran Chen -- Geoff M. Downs -- Hugo Kubinyi -- Tudor I. Oprea -- Chemistry Valerie J. Gillet -- Mati Karelson -- Michael F. M. Engels -- Philip J. Stephens -- Jeffrey C. Dyason, Jennifer C. Wilson, and Mark von Itzstein.
9781135521103 (e-book: PDF) 9781135521059 9781135521097
10.1201/9780203913390 doi
Pharmaceutical chemistry--Data processing.
Drugs--Design--Data processing.
RS418 / .C667 2004
615.19 / C738
chapter 1 Molecular Mechanics and Comparison of Force Fields / chapter 2 Semiempirical Methods / chapter 3 Wave Function�Based Quantum Chemistry / chapter 4 Density-Functional Theory / chapter 5 Hybrid Quantum Mechanical/Molecular Mechanical Methods / chapter 6 Accuracy and Applicability of Quantum Chemical Methods in Computational Medicinal Chemistry / chapter 7 3D Structure Generation and Conformational Searching / chapter 8 Molecular Electrostatic Potentials / chapter 9 Nonbonded Interactions / chapter 10 Solvent Simulation / chapter 11 Reactivity Descriptors / chapter 12 Transition States and Transition Structures / chapter 13 Molecular Similarity, Quantum Topology, and Shape / chapter 14 Quantum Similarity and Quantitative Structure�Activity Relationships / chapter 15 Protein Structures: What Good Is Beauty If It Cannot Be Seen? / chapter 16 Docking and Scoring / chapter 17 Pharmacophore Discovery: A Critical Review / chapter 18 Use of 3D Pharmacophore Models in 3D Database Searchingy / chapter 19 Substructure and Maximal Common Substructure Searching / chapter 20 Molecular Descriptors / chapter 21 2D QSAR Models: Hansch and Free�Wilson Analyses / chapter 22 3D QSAR Modeling in Drug Design / chapter 23 Computational Aspects of Library Design and Combinatorial Chemistry / chapter 24 Quantum-Chemical Descriptors in QSAR / chapter 25 Data Mining Applications in Drug Discovery / chapter 26 Vibrational Circular Dichroism Spectroscopy: A New Tool for the Sterochemical Characterization of Chiral Molecules / chapter 27 Sialidases: Targets for Rational Drug Design / Tommy Liljefors -- Thomas Bredow -- Trygve Helgaker -- Paul W. Ayers -- Jean-Louis Rivail -- Christopher J. Barden and Henry F. Schaefer III -- Jens Sadowski -- Peter Politzer -- Steve Scheiner -- Peter L. Cummins -- P. K. Chattaraj -- Orlando Acevedo -- Paul G. Mezey -- Ramon Carbo�-Dorca and Xavier Girone's -- Sander B. Nabuurs -- Ingo Muegge -- John H. Van Drie -- Re�my D. Hoffmann, Sonja Meddeb, and Thierry Langer -- Lingran Chen -- Geoff M. Downs -- Hugo Kubinyi -- Tudor I. Oprea -- Chemistry Valerie J. Gillet -- Mati Karelson -- Michael F. M. Engels -- Philip J. Stephens -- Jeffrey C. Dyason, Jennifer C. Wilson, and Mark von Itzstein.
9781135521103 (e-book: PDF) 9781135521059 9781135521097
10.1201/9780203913390 doi
Pharmaceutical chemistry--Data processing.
Drugs--Design--Data processing.
RS418 / .C667 2004
615.19 / C738