Journal of chemical information and modeling
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.
Inhaltsverzeichnis
- 451
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Seventh International Conference on Chemical Structures June 5−9, 2005 Noordwijkerhout, The NetherlandsSnyder, Robert W. / Wagener, Markus et al. | 2006
- 452
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Harvesting Chemical Information from the Internet Using a Distributed Approach: ChemXtremeKarthikeyan, M. / Krishnan, S. / Pandey, Anil Kumar et al. | 2006
- 462
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New Methods for Ligand-Based Virtual Screening: Use of Data Fusion and Machine Learning to Enhance the Effectiveness of Similarity SearchingHert, Jérôme / Willett, Peter / Wilton, David J. et al. | 2006
- 471
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Virtual Screening Using Binary Kernel Discrimination: Analysis of Pesticide DataWilton, David J. / Harrison, Robert F. / Willett, Peter et al. | 2006
- 478
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Virtual Screening Using Binary Kernel Discrimination: Effect of Noisy Training Data and the Optimization of PerformanceChen, Beining / Harrison, Robert F. / Pasupa, Kitsuchart et al. | 2006
- 487
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On the Use of 1H and 13C 1D NMR Spectra as QSPR DescriptorsWillighagen, E. L. / Denissen, H. M. G. W. / Wehrens, R. et al. | 2006
- 495
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Videoconferencing and Other Distance Education Techniques in Chemoinformatics Teaching and Research at Indiana UniversityWild, David J. / Wiggins, Gary D. et al. | 2006
- 503
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Scaffold Hopping Using Clique Detection Applied to Reduced GraphsBarker, Edward J. / Buttar, David / Cosgrove, David A. et al. | 2006
- 512
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Assessing the Scaffold Diversity of Screening LibrariesKrier, Mireille / Bret, Guillaume / Rognan, Didier et al. | 2006
- 525
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Relationships between Molecular Complexity, Biological Activity, and Structural DiversitySchuffenhauer, Ansgar / Brown, Nathan / Selzer, Paul et al. | 2006
- 536
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Toxicity-Indicating Structural Patternsvon Korff, Modest / Sander, Thomas et al. | 2006
- 545
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The Molecule Evoluator. An Interactive Evolutionary Algorithm for the Design of Drug-Like MoleculesLameijer, Eric-Wubbo / Kok, Joost N. / Bäck, Thomas et al. | 2006
- 553
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Mining a Chemical Database for Fragment Co-occurrence: Discovery of “Chemical Clichés”Lameijer, Eric-Wubbo / Kok, Joost N. / Bäck, Thomas et al. | 2006
- 553
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Mining a Chemical Database for Fragment Co-occurrence: Discovery of "Chemical Cliches"Lameijer, E.-W. / Kok, J. N. / Back, T. et al. | 2006
- 563
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Making “Real” Molecules in Virtual SpacePirok, György / Máté, Nóra / Varga, Jeno et al. | 2006
- 569
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Characterizing Bitterness: Identification of Key Structural Features and Development of a Classification ModelRodgers, Sarah / Glen, Robert C. / Bender, Andreas et al. | 2006
- 577
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Training Similarity Measures for Specific Activities: Application to Reduced GraphsBirchall, Kristian / Gillet, Valerie J. / Harper, Gavin et al. | 2006
- 587
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A Knowledge-Based Weighting Approach to Ligand-Based Virtual ScreeningStiefl, Nikolaus / Zaliani, Andrea et al. | 2006
- 597
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Substructure Mining Using Elaborate Chemical RepresentationKazius, Jeroen / Nijssen, Siegfried / Kok, Joost et al. | 2006
- 606
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The ROBIA Program for Predicting Organic ReactivitySocorro, Ingrid M. / Goodman, Jonathan M. et al. | 2006
- 615
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Similarity Searching in Databases of Flexible 3D Structures Using Autocorrelation Vectors Derived from Smoothed Bounded Distance MatricesRhodes, Nicholas / Clark, David E. / Willett, Peter et al. | 2006
- 620
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SOMA − Workflow for Small Molecule Property Calculations on a Multiplatform Computing GridLehtovuori, Pekka T. / Nyrönen, Tommi H. et al. | 2006
- 626
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Collaborative Filtering on a Family of Biological TargetsErhan, Dumitru / L'Heureux, Pierre-Jean / Yue, Shi Yi et al. | 2006
- 636
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Model Selection Based on Structural Similarity−Method Description and Application to Water Solubility PredictionKühne, Ralph / Ebert, Ralf-Uwe / Schüürmann, Gerrit et al. | 2006
- 642
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Generation and Selection of Novel Estrogen Receptor Ligands Using the De Novo Structure-Based Design Tool, SkelGenFirth-Clark, Stuart / Willems, Henriëtte M. G. / Williams, Anthony et al. | 2006
- 648
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In Silico Prediction of Buffer Solubility Based on Quantum-Mechanical and HQSAR- and Topology-Based DescriptorsGöller, Andreas H. / Hennemann, Matthias / Keldenich, Jörg et al. | 2006
- 659
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Generation of a Focused Set of GSK Compounds Biased toward Ligand-Gated Ion-Channel LigandsCapelli, Anna Maria / Feriani, Aldo / Tedesco, Giovanna et al. | 2006
- 665
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Molecular Field Extrema as Descriptors of Biological Activity: Definition and ValidationCheeseright, Tim / Mackey, Mark / Rose, Sally et al. | 2006
- 677
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The Quest for Bioisosteric ReplacementsWagener, Markus / Lommerse, Jos P. M. et al. | 2006
- 686
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Knowledge-Based Interaction Fingerprint Scoring: A Simple Method for Improving the Effectiveness of Fast Scoring FunctionsMpamhanga, Chidochangu P. / Chen, Beining / McLay, Iain M. et al. | 2006
- 699
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Flux (1): A Virtual Synthesis Scheme for Fragment-Based de Novo DesignFechner, Uli / Schneider, Gisbert et al. | 2006
- 708
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Structure-Based Pharmacophore Design and Virtual Screening for Novel Angiotensin Converting Enzyme 2 InhibitorsRella, Monika / Rushworth, Christopher A. / Guy, Jodie L. et al. | 2006
- 717
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sc-PDB: an Annotated Database of Druggable Binding Sites from the Protein Data BankKellenberger, Esther / Muller, Pascal / Schalon, Claire et al. | 2006
- 728
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Using Pharmacophore Models To Gain Insight into Structural Binding and Virtual Screening: An Application Study with CDK2 and Human DHFRToba, Samuel / Srinivasan, Jayashree / Maynard, Allister J. et al. | 2006
- 736
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A Searchable Database for Comparing Protein−Ligand Binding Sites for the Analysis of Structure−Function RelationshipsGold, Nicola D. / Jackson, Richard M. et al. | 2006
- 743
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Structural DNA Profiles: Single Sequence QueriesHirons, Linda / Gardiner, Eleanor J. / Hunter, Christopher A. et al. | 2006
- 753
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Genomic Data Analysis Using DNA Structure: An Analysis of Conserved Nongenic Sequences and Ultraconserved ElementsGardiner, Eleanor J. / Hirons, Linda / Hunter, Christopher A. et al. | 2006
- 762
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VET: A Tool for Reaction Plausibility CheckingDurant, Joseph L. / Leland, Burton A. / Nourse, James G. et al. | 2006
- 767
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SciFinder Scholar 2006: An Empirical Analysis of Research Topic Query ProcessingWagner, A. Ben et al. | 2006
- 775
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Spec2D: A Structure Elucidation System Based on 1H NMR and H−H COSY Spectra in Organic ChemistryMasui, Hideyuki / Hong, Huixiao et al. | 2006
- 788
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What Do We Know about C28H14 and C30H14 Benzenoid Hydrocarbons and Their Evolution to Related Polymer Strips? †Dias, Jerry Ray et al. | 2006
- 801
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The Electronic Structures and Properties of Open-Ended and Capped Carbon NanoneedlesWang, Jenna L. / Mezey, Paul G. et al. | 2006
- 808
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Benchmarking of Linear and Nonlinear Approaches for Quantitative Structure−Property Relationship Studies of Metal Complexation with IonophoresTetko, Igor V. / Solov'ev, Vitaly P. / Antonov, Alexey V. et al. | 2006
- 820
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An Atlas of Forecasted Molecular Data. 2. Vibration Frequencies of Main-Group and Transition-Metal Neutral Gas-Phase Diatomic Molecules in the Ground StateDavis, W. Bradford / Hefferlin, Ray et al. | 2006
- 826
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Designing Novel Polymers with Targeted Properties Using the Signature Molecular DescriptorBrown, W. Michael / Martin, Shawn / Rintoul, Mark D. et al. | 2006
- 836
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A Novel Search Engine for Virtual Screening of Very Large DatabasesVidal, David / Thormann, Michael / Pons, Miquel et al. | 2006
- 844
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Chemometric Analysis of Ligand Receptor Complementarity: Identifying Complementary Ligands Based on Receptor Information (CoLiBRI)Oloff, Scott / Zhang, Shuxing / Sukumar, Nagamani et al. | 2006
- 852
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A Comparative Study on the Application of Hierarchical−Agglomerative Clustering Approaches to Organize Outputs of Reiterated Docking RunsBottegoni, Giovanni / Cavalli, Andrea / Recanatini, Maurizio et al. | 2006
- 863
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Peak Alignment of Urine NMR Spectra Using Fuzzy WarpingWu, Wen / Daszykowski, Michal / Walczak, Beata et al. | 2006
- 876
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Spectrophotometric Determination and Computational Evaluation of the Rates of Hydrolysis of 9-Amino-Substituted AcridinesGoodell, John R. / Svensson, Bengt / Ferguson, David M. et al. | 2006
- 884
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Development of Novel Statistical Potentials Describing Cation-pi Interactions in Proteins and Comparison with Semiempirical and Quantum Chemistry ApproachesGilis, D. / Biot, C. / Buisine, E. et al. | 2006
- 884
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Development of Novel Statistical Potentials Describing Cation−π Interactions in Proteins and Comparison with Semiempirical and Quantum Chemistry ApproachesGilis, Dimitri / Biot, Christophe / Buisine, Eric et al. | 2006
- 894
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Structure−Fate Relationships of Organic Chemicals Derived from the Software Packages E4CHEM and WHASSEBrüggemann, Rainer / Restrepo, Guillermo / Voigt, Kristina et al. | 2006
- 903
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Fully Automated Flexible Docking of Ligands into Flexible Synthetic Receptors Using Forward and Inverse Docking StrategiesKämper, Andreas / Apostolakis, Joannis / Rarey, Matthias et al. | 2006
- 912
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Adding Value to Crystallographically-Derived Knowledge Bases †Fey, Natalie / Harris, Stephanie E. / Harvey, Jeremy N. et al. | 2006
- 930
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QSPR Correlation of Melting Point for Drug Compounds Based on Different Sources of Molecular DescriptorsModarresi, Hassan / Dearden, John C. / Modarress, Hamid et al. | 2006