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Computational medicinal chemistry for drug discovery / edited by Patrick Bultinck. [and others].

Contributor(s): Bultinck, Patrick.
Material type: materialTypeLabelBookPublisher: New York : Marcel Dekker, 2004Description: 1 online resource (xiv, 794 pages).Content type: text Media type: computer Carrier type: online resourceISBN: 9781135521103 (e-book: PDF); 9781135521059; 9781135521097.Subject(s): Pharmaceutical chemistry -- Data processing | Drugs -- Design -- Data processingAdditional physical formats: Print version: : No titleDDC classification: 615.19 Online resources: Click here to view.
Contents:
chapter 1 Molecular Mechanics and Comparison of Force Fields / Tommy Liljefors -- chapter 2 Semiempirical Methods / Thomas Bredow -- chapter 3 Wave Function�Based Quantum Chemistry / Trygve Helgaker -- chapter 4 Density-Functional Theory / Paul W. Ayers -- chapter 5 Hybrid Quantum Mechanical/Molecular Mechanical Methods / Jean-Louis Rivail -- chapter 6 Accuracy and Applicability of Quantum Chemical Methods in Computational Medicinal Chemistry / Christopher J. Barden and Henry F. Schaefer III -- chapter 7 3D Structure Generation and Conformational Searching / Jens Sadowski -- chapter 8 Molecular Electrostatic Potentials / Peter Politzer -- chapter 9 Nonbonded Interactions / Steve Scheiner -- chapter 10 Solvent Simulation / Peter L. Cummins -- chapter 11 Reactivity Descriptors / P. K. Chattaraj -- chapter 12 Transition States and Transition Structures / Orlando Acevedo -- chapter 13 Molecular Similarity, Quantum Topology, and Shape / Paul G. Mezey -- chapter 14 Quantum Similarity and Quantitative Structure�Activity Relationships / Ramon Carbo�-Dorca and Xavier Girone's -- chapter 15 Protein Structures: What Good Is Beauty If It Cannot Be Seen? / Sander B. Nabuurs -- chapter 16 Docking and Scoring / Ingo Muegge -- chapter 17 Pharmacophore Discovery: A Critical Review / John H. Van Drie -- chapter 18 Use of 3D Pharmacophore Models in 3D Database Searchingy / Re�my D. Hoffmann, Sonja Meddeb, and Thierry Langer -- chapter 19 Substructure and Maximal Common Substructure Searching / Lingran Chen -- chapter 20 Molecular Descriptors / Geoff M. Downs -- chapter 21 2D QSAR Models: Hansch and Free�Wilson Analyses / Hugo Kubinyi -- chapter 22 3D QSAR Modeling in Drug Design / Tudor I. Oprea -- chapter 23 Computational Aspects of Library Design and Combinatorial Chemistry / Chemistry Valerie J. Gillet -- chapter 24 Quantum-Chemical Descriptors in QSAR / Mati Karelson -- chapter 25 Data Mining Applications in Drug Discovery / Michael F. M. Engels -- chapter 26 Vibrational Circular Dichroism Spectroscopy: A New Tool for the Sterochemical Characterization of Chiral Molecules / Philip J. Stephens -- chapter 27 Sialidases: Targets for Rational Drug Design / Jeffrey C. Dyason, Jennifer C. Wilson, and Mark von Itzstein.
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chapter 1 Molecular Mechanics and Comparison of Force Fields / Tommy Liljefors -- chapter 2 Semiempirical Methods / Thomas Bredow -- chapter 3 Wave Function�Based Quantum Chemistry / Trygve Helgaker -- chapter 4 Density-Functional Theory / Paul W. Ayers -- chapter 5 Hybrid Quantum Mechanical/Molecular Mechanical Methods / Jean-Louis Rivail -- chapter 6 Accuracy and Applicability of Quantum Chemical Methods in Computational Medicinal Chemistry / Christopher J. Barden and Henry F. Schaefer III -- chapter 7 3D Structure Generation and Conformational Searching / Jens Sadowski -- chapter 8 Molecular Electrostatic Potentials / Peter Politzer -- chapter 9 Nonbonded Interactions / Steve Scheiner -- chapter 10 Solvent Simulation / Peter L. Cummins -- chapter 11 Reactivity Descriptors / P. K. Chattaraj -- chapter 12 Transition States and Transition Structures / Orlando Acevedo -- chapter 13 Molecular Similarity, Quantum Topology, and Shape / Paul G. Mezey -- chapter 14 Quantum Similarity and Quantitative Structure�Activity Relationships / Ramon Carbo�-Dorca and Xavier Girone's -- chapter 15 Protein Structures: What Good Is Beauty If It Cannot Be Seen? / Sander B. Nabuurs -- chapter 16 Docking and Scoring / Ingo Muegge -- chapter 17 Pharmacophore Discovery: A Critical Review / John H. Van Drie -- chapter 18 Use of 3D Pharmacophore Models in 3D Database Searchingy / Re�my D. Hoffmann, Sonja Meddeb, and Thierry Langer -- chapter 19 Substructure and Maximal Common Substructure Searching / Lingran Chen -- chapter 20 Molecular Descriptors / Geoff M. Downs -- chapter 21 2D QSAR Models: Hansch and Free�Wilson Analyses / Hugo Kubinyi -- chapter 22 3D QSAR Modeling in Drug Design / Tudor I. Oprea -- chapter 23 Computational Aspects of Library Design and Combinatorial Chemistry / Chemistry Valerie J. Gillet -- chapter 24 Quantum-Chemical Descriptors in QSAR / Mati Karelson -- chapter 25 Data Mining Applications in Drug Discovery / Michael F. M. Engels -- chapter 26 Vibrational Circular Dichroism Spectroscopy: A New Tool for the Sterochemical Characterization of Chiral Molecules / Philip J. Stephens -- chapter 27 Sialidases: Targets for Rational Drug Design / Jeffrey C. Dyason, Jennifer C. Wilson, and Mark von Itzstein.

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