000 03510cam a2200325Ii 4500
001 9780203913390
008 180331s2004 nyuaf ob 001 0 eng d
020 _a9781135521103 (e-book: PDF)
_q(e-book : PDF)
020 _a9781135521059
_q(e-book: Mobi)
020 _a9781135521097
_q(e-book: ePub)
020 _z9780824747749
_q(hardback)
024 7 _a10.1201/9780203913390
_2doi
035 _a(OCoLC)55702148
040 _aFlBoTFG
_cFlBoTFG
_erda
050 4 _aRS418
_b.C667 2004
082 0 4 _a615.19
_bC738
245 0 0 _aComputational medicinal chemistry for drug discovery /
_cedited by Patrick Bultinck. [and others].
264 1 _aNew York :
_bMarcel Dekker,
_c2004.
300 _a1 online resource (xiv, 794 pages)
336 _atext
_2rdacontent
337 _acomputer
_2rdamedia
338 _aonline resource
_2rdacarrier
505 0 0 _tchapter 1 Molecular Mechanics and Comparison of Force Fields /
_rTommy Liljefors --
_tchapter 2 Semiempirical Methods /
_rThomas Bredow --
_tchapter 3 Wave Function�Based Quantum Chemistry /
_rTrygve Helgaker --
_tchapter 4 Density-Functional Theory /
_rPaul W. Ayers --
_tchapter 5 Hybrid Quantum Mechanical/Molecular Mechanical Methods /
_rJean-Louis Rivail --
_tchapter 6 Accuracy and Applicability of Quantum Chemical Methods in Computational Medicinal Chemistry /
_rChristopher J. Barden and Henry F. Schaefer III --
_tchapter 7 3D Structure Generation and Conformational Searching /
_rJens Sadowski --
_tchapter 8 Molecular Electrostatic Potentials /
_rPeter Politzer --
_tchapter 9 Nonbonded Interactions /
_rSteve Scheiner --
_tchapter 10 Solvent Simulation /
_rPeter L. Cummins --
_tchapter 11 Reactivity Descriptors /
_rP. K. Chattaraj --
_tchapter 12 Transition States and Transition Structures /
_rOrlando Acevedo --
_tchapter 13 Molecular Similarity, Quantum Topology, and Shape /
_rPaul G. Mezey --
_tchapter 14 Quantum Similarity and Quantitative Structure�Activity Relationships /
_rRamon Carbo�-Dorca and Xavier Girone's --
_tchapter 15 Protein Structures: What Good Is Beauty If It Cannot Be Seen? /
_rSander B. Nabuurs --
_tchapter 16 Docking and Scoring /
_rIngo Muegge --
_tchapter 17 Pharmacophore Discovery: A Critical Review /
_rJohn H. Van Drie --
_tchapter 18 Use of 3D Pharmacophore Models in 3D Database Searchingy /
_rRe�my D. Hoffmann, Sonja Meddeb, and Thierry Langer --
_tchapter 19 Substructure and Maximal Common Substructure Searching /
_rLingran Chen --
_tchapter 20 Molecular Descriptors /
_rGeoff M. Downs --
_tchapter 21 2D QSAR Models: Hansch and Free�Wilson Analyses /
_rHugo Kubinyi --
_tchapter 22 3D QSAR Modeling in Drug Design /
_rTudor I. Oprea --
_tchapter 23 Computational Aspects of Library Design and Combinatorial Chemistry /
_rChemistry Valerie J. Gillet --
_tchapter 24 Quantum-Chemical Descriptors in QSAR /
_rMati Karelson --
_tchapter 25 Data Mining Applications in Drug Discovery /
_rMichael F. M. Engels --
_tchapter 26 Vibrational Circular Dichroism Spectroscopy: A New Tool for the Sterochemical Characterization of Chiral Molecules /
_rPhilip J. Stephens --
_tchapter 27 Sialidases: Targets for Rational Drug Design /
_rJeffrey C. Dyason, Jennifer C. Wilson, and Mark von Itzstein.
650 0 _aPharmaceutical chemistry
_xData processing.
_912094
650 0 _aDrugs
_xDesign
_xData processing.
_912095
700 1 _aBultinck, Patrick.
_912096
776 0 8 _iPrint version:
_z9780824747749
_w(DLC) 2004302526
856 4 0 _uhttps://www.taylorfrancis.com/books/9781135521103
_zClick here to view.
942 _cEBK
999 _c70144
_d70144