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
- 251
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Comments on the Article “On Evaluating Molecular-Docking Methods for Pose Prediction and Enrichment Factors”Perola, Emanuele / Walters, W. Patrick / Charifson, Paul et al. | 2007
- 254
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Phytochemical Databases of Chinese Herbal Constituents and Bioactive Plant Compounds with Known Target SpecificitiesEhrman, Thomas M. / Barlow, David J. / Hylands, Peter J. et al. | 2007
- 264
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Virtual Screening of Chinese Herbs with Random ForestEhrman, Thomas M. / Barlow, David J. / Hylands, Peter J. et al. | 2007
- 279
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A Common Reference Framework for Analyzing/Comparing Proteins and Ligands. Fingerprints for Ligands And Proteins (FLAP): Theory and ApplicationBaroni, Massimo / Cruciani, Gabriele / Sciabola, Simone et al. | 2007
- 295
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Molecular Query Language (MQL)A Context-Free Grammar for Substructure MatchingProschak, Ewgenij / Wegner, Jörg K. / Schüller, Andreas et al. | 2007
- 302
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Bounds and Algorithms for Fast Exact Searches of Chemical Fingerprints in Linear and Sublinear TimeSwamidass, S. Joshua / Baldi, Pierre et al. | 2007
- 318
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Chemical Fragment Spaces for de novo DesignMauser, Harald / Stahl, Martin et al. | 2007
- 325
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Clustering and Rule-Based Classifications of Chemical Structures Evaluated in the Biological Activity SpaceSchuffenhauer, Ansgar / Brown, Nathan / Ertl, Peter et al. | 2007
- 337
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Introduction of an Information-Theoretic Method to Predict Recovery Rates of Active Compounds for Bayesian in Silico Screening: Theory and Screening TrialsVogt, Martin / Bajorath, Jürgen et al. | 2007
- 342
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Virtual Exploration of the Chemical Universe up to 11 Atoms of C, N, O, F: Assembly of 26.4 Million Structures (110.9 Million Stereoisomers) and Analysis for New Ring Systems, Stereochemistry, Physicochemical Properties, Compound Classes, and Drug DiscoveryFink, Tobias / Reymond, Jean-Louis et al. | 2007
- 354
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Representing Clusters Using a Maximum Common Edge Substructure Algorithm Applied to Reduced Graphs and Molecular GraphsGardiner, Eleanor J. / Gillet, Valerie J. / Willett, Peter et al. | 2007
- 367
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Analysis of a High-Throughput Screening Data Set Using Potency-Scaled Molecular Similarity AlgorithmsVogt, Ingo / Bajorath, Jürgen et al. | 2007
- 376
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Information Content in Organic Molecules: Brownian Processing at Low LevelsGraham, Daniel J. et al. | 2007
- 390
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Recore: A Fast and Versatile Method for Scaffold Hopping Based on Small Molecule Crystal Structure ConformationsMaass, Patrick / Schulz-Gasch, Tanja / Stahl, Martin et al. | 2007
- 400
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Use of Amino Acid Composition to Predict Ligand-Binding SitesSoga, Shinji / Shirai, Hiroki / Kobori, Masato et al. | 2007
- 407
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Accurate Solubility Prediction with Error Bars for Electrolytes: A Machine Learning ApproachSchwaighofer, Anton / Schroeter, Timon / Mika, Sebastian et al. | 2007
- 425
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ConCept: de Novo Design of Synthetic Receptors for Targeted LigandsChen, Wei / Gilson, Michael K. et al. | 2007
- 435
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Docking Ligands into Flexible and Solvated Macromolecules. 1. Development and Validation of FITTED 1.0Corbeil, Christopher R. / Englebienne, Pablo / Moitessier, Nicolas et al. | 2007
- 450
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Estimation of pK a for Druglike Compounds Using Semiempirical and Information-Based DescriptorsJelfs, Stephen / Ertl, Peter / Selzer, Paul et al. | 2007
- 460
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ADME Evaluation in Drug Discovery. 6. Can Oral Bioavailability in Humans Be Effectively Predicted by Simple Molecular Property-Based Rules?Hou, Tingjun / Wang, Junmei / Zhang, Wei et al. | 2007
- 464
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Identification of Potential Small Molecule Peptidomimetics Similar to Motifs in ProteinsBaran, Ivan / Varekova, Radka Svobodova / Parthasarathi, Laavanya et al. | 2007
- 475
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Pharmacophore Mapping of Selective Binding Affinity of Estrogen Modulators through Classical and Space Modeling Approaches: Exploration of Bridged-Cyclic Compounds with Diarylethylene LinkageMukherjee, Subhendu / Nagar, Shuchi / Mullick, Sanchita et al. | 2007
- 488
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Evaluating Virtual Screening Methods: Good and Bad Metrics for the “Early Recognition” ProblemTruchon, Jean-François / Bayly, Christopher I. et al. | 2007
- 509
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Prediction of Molecular Solvation Free Energy Based on the Optimization of Atomic Solvation Parameters with Genetic AlgorithmKang, Hongsuk / Choi, Hwanho / Park, Hwangseo et al. | 2007
- 515
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Analysis of Human Carbonic Anhydrase II: Docking Reliability and Receptor-Based 3D-QSAR StudyTuccinardi, Tiziano / Nuti, Elisa / Ortore, Gabriella et al. | 2007
- 526
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Supervised Consensus Scoring for Docking and Virtual ScreeningTeramoto, Reiji / Fukunishi, Hiroaki et al. | 2007
- 535
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Modeling the Interaction between Two- and Four-Ring Progestin Models and a Silicone-Based Polymer Model: A Density Functional Theory StudyHukka, Terttu I. / Pakkanen, Tuula T. et al. | 2007
- 547
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Modeling Robust QSAR. 2. Iterative Variable Elimination Schemes for CoMSA: Application for Modeling Benzoic Acid pK a ValuesGieleciak, Rafal / Polanski, Jaroslaw et al. | 2007
- 557
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Structure-Based Pharmacophore Identification of New Chemical Scaffolds as Non-Nucleoside Reverse Transcriptase InhibitorsBarreca, Maria Letizia / De Luca, Laura / Iraci, Nunzio et al. | 2007
- 563
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Parallel Screening and Activity Profiling with HIV Protease Inhibitor Pharmacophore ModelsSteindl, Theodora M. / Schuster, Daniela / Laggner, Christian et al. | 2007
- 572
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In Silico Binding Free Energy Predictability by Using the Linear Interaction Energy (LIE) Method: Bromobenzimidazole CK2 Inhibitors as a Case StudyBortolato, A. / Moro, S. et al. | 2007
- 583
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Reaction Site Mapping of Xenobiotic BiotransformationsBoyer, Scott / Arnby, Catrin Hasselgren / Carlsson, Lars et al. | 2007
- 591
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Graph-Based Molecular Alignment (GMA)Marialke, J. / Körner, R. / Tietze, S. et al. | 2007
- 602
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Definition of New Pharmacophores for Nonpeptide Antagonists of Human Urotensin-II. Comparison with the 3D-structure of Human Urotensin-II and URPLescot, Elodie / Sopkova-de Oliveira Santos, Jana / Dubessy, Christophe et al. | 2007
- 613
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3D-Pharmacophore Models for Selective A2A and A2B Adenosine Receptor AntagonistsWei, Jing / Wang, Songqing / Gao, Shaofen et al. | 2007
- 626
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TMACC: Interpretable Correlation Descriptors for Quantitative Structure−Activity RelationshipsMelville, James L. / Hirst, Jonathan D. et al. | 2007
- 635
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Perspective Assessment of COX-1 and COX-2 Selectivity of Nonsteroidal Anti-Inflammatory Drugs from Clinical Practice: Use of Genetic Function ApproximationZambre, Ajit P. / Ganure, Ashok L. / Shinde, Devanand B. et al. | 2007
- 644
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Construction and Validation of a RET TK Catalytic Domain by Homology ModelingFNR RID="ci6004383AF2" SSYMBOL="dagger">Tuccinardi, T. et al. | 2007
- 644
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Construction and Validation of a RET TK Catalytic Domain by Homology Modeling †Tuccinardi, Tiziano / Manetti, Fabrizio / Schenone, Silvia et al. | 2007
- 656
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Flux (2): Comparison of Molecular Mutation and Crossover Operators for Ligand-Based de Novo DesignFechner, Uli / Schneider, Gisbert et al. | 2007
- 668
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Analysis of Ligand-Bound Water Molecules in High-Resolution Crystal Structures of Protein−Ligand ComplexesLu, Yipin / Wang, Renxiao / Yang, Chao-Yie et al. | 2007
- 676
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A Toxicity Evaluation and Predictive System Based on Neural Networks and WaveletsPiotrowski, P. L. / Sumpter, B. G. / Malling, H. V. et al. | 2007
- 686
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Quantum Mechanical Energy-Based Screening of Combinatorially Generated Library of Tautomers. TauTGen: A Tautomer Generator ProgramHarańczyk, Maciej / Gutowski, Maciej et al. | 2007
- 695
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eHiTS-to-VMD Interface Application. The Search for Tyrosine−tRNA Ligase InhibitorsEitner, Krystian / Gawȩda, Tomasz / Hoffmann, Marcin et al. | 2007
- 703
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The ACS Style Guide, Third Edition: Effective Communication of Scientific Information Edited by Anne M. Coghill and Lorrin R. Garson. American Chemical Society and Oxford University Press: Washington, DC and Oxford, U.K. 2006. XIV + 430 pp. ISBN 0-8412-3999-1. Hardcover. $59.50.Buntrock, Robert E. et al. | 2007
- 703
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The Merck Index: An Encyclopedia of Chemicals, Drugs, and Biologicals, Fourteenth Edition Edited by Maryadele J. O'Neil, Patricia E. Heckelman, Cherie B. Koch, and Kristin J. Roman. Merck & Co., Inc.: Whitehouse Station, New Jersey, 2006. xiv + 1756 pp. + tables and indexes; includes CD and Internet access. ISBN 978-0-911910-00-1. Hardcover. U.S. $125.00.Buntrock, Robert E. et al. | 2007
- 703
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The ACS Style Guide, Third Edition: Effective Communication of Scientific InformationBuntrock, R. E. et al. | 2007
- 703
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The Merck Index: An Encyclopedia of Chemicals, Drugs, and Biologicals, Fourteenth EditionBuntrock, R. E. et al. | 2007
- 704
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Macromedia Dreamweaver 8: Training from the Source By Khristine Annwyn Page. Macromedia Press: Berkeley, CA. 2006. 608 pages and CD-ROM. ISBN 0-321-33626-7. Softcover. US$ 44.99.Heller, Stephen R. et al. | 2007
- 704
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Macromedia Dreamweaver 8: Training from the SourceHeller, S. R. et al. | 2007
- 704
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Understanding Adobe Photoshop: Digital Imaging Concepts and Techniques By Richard M. Harrington. Adobe (Peachpit) Press: Berkeley, CA. 2006. 400 pages and DVD. ISBN 0-321-36898-3. Softcover. US$ 44.99.Heller, Stephen R. et al. | 2007
- 704
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Understanding Adobe Photoshop: Digital Imaging Concepts and TechniquesHeller, S. R. et al. | 2007