.

0 (hodnocen0 x )

EB

EB

New York : Marcel Dekker, 2004.

1 online zdroj (xiv, \1 s.ges)

ISBN 9781135521103 (e-book: PDF) (e-book : PDF)

ISBN 9781135521059 (e-book: Mobi)

ISBN 9781135521097 (e-book: ePub)

ISBN !9780824747749 (chyb.) (hardback)

Tištěná verze : ISBN 9780824747749

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.

001477987

(OCoLC)55702148