Topological Indices (Englisch)
- Neue Suche nach: Ivanciuc, Ovidiu
- Neue Suche nach: Gasteiger, Johann
- Neue Suche nach: Ivanciuc, Ovidiu
In:
Handbook of Chemoinformatics
: From Data to Knowledge in 4 Volumes
;
981-1003
;
2003
-
ISBN:
- Aufsatz/Kapitel (Buch) / Elektronische Ressource
-
Titel:Topological Indices
-
Beteiligte:Gasteiger, Johann ( Herausgeber:in ) / Ivanciuc, Ovidiu ( Autor:in )
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Erschienen in:Handbook of Chemoinformatics : From Data to Knowledge in 4 Volumes ; 981-1003
-
Verlag:
- Neue Suche nach: Wiley‐VCH Verlag GmbH
-
Erscheinungsort:Weinheim, Germany
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Erscheinungsdatum:08.08.2003
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Format / Umfang:21 pages
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ISBN:
-
DOI:
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Medientyp:Aufsatz/Kapitel (Buch)
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Format:Elektronische Ressource
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Sprache:Englisch
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Schlagwörter:
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Datenquelle:
Inhaltsverzeichnis E-Book
Die Inhaltsverzeichnisse werden automatisch erzeugt und basieren auf den im Index des TIB-Portals verfügbaren Einzelnachweisen der enthaltenen Beiträge. Die Anzeige der Inhaltsverzeichnisse kann daher unvollständig oder lückenhaft sein.
- 1
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Frontmatter| 2003
- 1
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Introduction| 2003
- 3
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The Scope of ChemoinformaticsGasteiger, Johann et al. | 2003
- 6
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A History of ChemoinformaticsWillett, Peter et al. | 2003
- 21
-
Representation of Chemical Compounds| 2003
- 27
-
Representation of Molecular Structures‐OverviewBarnard, John M. et al. | 2003
- 51
-
Chemical Nomenclature and Structure Representation: Algorithmic Generation and ConversionWisniewski, Janusz Leon et al. | 2003
- 80
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SMILES‐A Language for Molecules and ReactionsWeininger, David et al. | 2003
- 103
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Graph Theory in ChemistryIvanciuc, Ovidiu et al. | 2003
- 139
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Canonical Numbering and Constitutional SymmetryIvanciuc, Ovidiu et al. | 2003
- 161
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Ring PerceptionDowns, Geoffrey M. et al. | 2003
- 178
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Topological Structure GeneratorsBangov, Ivan P. et al. | 2003
- 195
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Combinatorics of Organic Molecular StructuresWeininger, David et al. | 2003
- 206
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Representation and Manipulation of StereochemistryRohde, Bernhard et al. | 2003
- 231
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3D Structure GenerationSadowski, Jens et al. | 2003
- 262
-
Conformational Analysis and SearchingSchwab, Christof H. et al. | 2003
- 302
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Molecular Shape AnalysisPolanski, Jarostaw et al. | 2003
- 320
-
Computer Visualization of Molecular Models ‐Tools for Man‐Machine Communication in Molecular ScienceKeil, Matthias / Borosch, Thorsten / Exner, Thomas E. / Brickmann, Jürgen et al. | 2003
- 345
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Representation of Chemical Reactions| 2003
- 348
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Reaction Classification and Knowledge AcquisitionChen, Lingran et al. | 2003
- 389
-
The Data| 2003
- 392
-
Data TypesTomczak, Jarosew et al. | 2003
- 410
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Quality Control and Data AnalysisBooth, David E. / Isenhour, Thomas L / Mahaney, John K. Jr / Suh, Michael / Wright, Christine et al. | 2003
- 423
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Experimental DesignMarsili, Mario et al. | 2003
- 446
-
Standard Exchange Formats for Spectral DataDavies, Antony N. et al. | 2003
- 466
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XML and Its Application in ChemistryMurray‐Rust, Peter / Rzepa, Henry S. et al. | 2003
- 491
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Databases/Data Sources| 2003
- 496
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Overview of Databases/Data SourcesWiggins, Gary D. et al. | 2003
- 507
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Bibliographic DatabasesBarth, Andreas et al. | 2003
- 523
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Databases of Chemical StructuresParis, C. Gregory et al. | 2003
- 556
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The CAS Information System: Applying Scientific Knowledge and Technology for Better InformationFisanick, William / Shively, Eric R. et al. | 2003
- 608
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The Beilstein DatabaseLawson, Alexander J. et al. | 2003
- 629
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Databases in Inorganic ChemistryVogt, Jürgen / Vogt, Natalja / Schunk, Axel et al. | 2003
- 645
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The Cambridge Structural Database (CSD) of Small Molecule Crystal StructuresAllen, Frank H. / Lipscomb, Karen J. / Battle, and Gary et al. | 2003
- 667
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Databases of Chemical ReactionsZass, Engelbert et al. | 2003
- 700
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Spectroscopic DatabasesNeudert, Reinhard / Davies, Antony N. et al. | 2003
- 722
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Databases on Environmental InformationVoigt, Kristina et al. | 2003
- 743
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Patent DatabasesVogt, Jürgen et al. | 2003
- 756
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Databases in Biochemistry and Molecular BiologyVon Homeyer, Alexander / Reitz, Martin et al. | 2003
- 794
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Chemistry on the InternetTarkhov, Alexei et al. | 2003
- 844
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Laboratory Information Management Systems (LIMS)Hemmer, Markus et al. | 2003
- 865
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Searching Chemical Structures| 2003
- 868
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Two‐Dimensional Structure and Substructure SearchingXu, Jun et al. | 2003
- 885
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Current State of the Art of Markush Topological Search SystemsBerks, Andrew H. et al. | 2003
- 904
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Similarity Searching in Chemical Structure DatabasesWillett, Peter et al. | 2003
- 917
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Calculation of Physical and Chemical Data| 2003
- 920
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Molecular MechanicsLanig, Harald et al. | 2003
- 947
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Quantum MechanicsClark, Tim et al. | 2003
- 977
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Descriptors for Chemical Compounds| 2003
- 981
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Topological IndicesIvanciuc, Ovidiu et al. | 2003
- 1004
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Descriptors from Molecular GeometryTodeschini, Roberto / Consonni, Viviana et al. | 2003
- 1034
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A Hierarchy of Structure RepresentationsGasteiger, Johann et al. | 2003
- 1062
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Representation of Molecular ChiralityAires‐De‐Sousa, João et al. | 2003
- 1079
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Methods for Data Analysis| 2003
- 1082
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Machine Learning Techniques in ChemistryRose, John R. et al. | 2003
- 1098
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Multivariate Data Analysis in ChemistryVarmuza, Kurt et al. | 2003
- 1134
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Partial Least Squares (PLS) in CheminformaticsEriksson, Lennart / Antti, Henrik / Holmes, Elaine / Johansson, Erik / Lundstedt, Torbjörn / Shockcor, John / Wold, Svante et al. | 2003
- 1167
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Neural NetworksZupan, Jure et al. | 2003
- 1216
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Fuzzy Set Theory and Fuzzy Logic and Its Application to Molecular RecognitionExner, Thomas E. / Keil, Matthias / Brickmann, Jürgen et al. | 2003
- 1239
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Evolutionary Algorithms and Their Applications in ChemistryVon Homeyer, Alexander et al. | 2003
- 1281
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Expert SystemsHemmer, Markus et al. | 2003
- 1295
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Applications| 2003
- 1300
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Odanol/Water Partition CoefficientsMannhold, Raimund et al. | 2003
- 1314
-
Quantitative Structure‐Property RelationshipsJurs, Peter C. et al. | 2003
- 1336
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Web‐Based Calculation of Molecular PropertiesErtl, Peter / Selzer, Paul et al. | 2003
- 1349
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Correlations between Chemical Structure and Infrared SpectraSelzer, Paul et al. | 2003
- 1368
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Correlations between Chemical Structures and NMR DataSteinbeck, Christoph et al. | 2003
- 1378
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Computer‐Assisted Structure ElucidationSteinbeck, Christoph et al. | 2003
- 1407
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Analysis of Reaction InformationGrethe, Guenter et al. | 2003
- 1428
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Computer‐Assisted Synthesis Design (CASD)Barone, René / Chanon, Michel et al. | 2003
- 1457
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Computer‐Assisted Synthesis Design by WODCA (CASD)Pförtner, M. / Sitzmann, M. et al. | 2003
- 1508
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Chemoinformatics and the Quest for Leads in Drug DiscoveryOprea, Tudor I. et al. | 2003
- 1532
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QSAR in Drug DesignKubinyi, Hugo et al. | 2003
- 1555
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Comparative Molecular Field Analysis (CoMFA)Kubinyi, Hugo et al. | 2003
- 1576
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3D‐ and nD‐QSAR MethodsEsposito, Emilio Xavier / Hopfinger, Anton J. / Madura, Jeffry D. et al. | 2003
- 1604
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High‐Throughput ChemistryWarr, Wendy A. et al. | 2003
- 1640
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Molecular DiversityFarnum, Michael A. / Desjarlais, Renée L / Agrafiotis, Dimitris K. et al. | 2003
- 1687
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Pharmacophore and Drug DiscoveryNicklaus, Marc C. et al. | 2003
- 1712
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De‐Novo Design SystemsJohnson, A. Peter et al. | 2003
- 1732
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The Docking ProblemSotriffer, Christoph / Stahl, Martin / Klebe, Gerhard et al. | 2003
- 1769
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From Structural Genomics to Drug Design: Knowledge Discovery in Crystallographic Databases to Assist Lead Discovery and OptimizationKlebe, C. et al. | 2003
- 1789
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Prediction of Protein Structure Through EvolutionRost, Burkhard / Liu, Jinfeng / Przybylski, Dariusz / Nair, Rajesh / Wrzeszczynski, Kazimierz O. / Bigelow, Henry / Ofran, Yanay et al. | 2003
- 1812
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Sequence and Genome BioinformaticsMewes, H. Werner et al. | 2003
- 1845
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Future DirectionsGasteiger, J. et al. | 2003
- 1849
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Index| 2003