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Journals in DBLP

Journal of Chemical Information and Modeling
2006, volume: 46, number: 2

  1. Robert W. Snyder, Markus Wagener
    Seventh International Conference on Chemical Structures June 5-9, 2005 Noordwijkerhout, The Netherlands. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2006, v:46, n:2, pp:451- [Journal]
  2. Muthukumarasamy Karthikeyan, Subramanian Krishnan, Anil Kumar Pandey, Andreas Bender
    Harvesting Chemical Information from the Internet Using a Distributed Approach: ChemXtreme. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2006, v:46, n:2, pp:452-461 [Journal]
  3. Jérôme Hert, Peter Willett, David J. Wilton, Pierre Acklin, Kamal Azzaoui, Edgar Jacoby, Ansgar Schuffenhauer
    New Methods for Ligand-Based Virtual Screening: Use of Data Fusion and Machine Learning to Enhance the Effectiveness of Similarity Searching. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2006, v:46, n:2, pp:462-470 [Journal]
  4. David J. Wilton, Robert F. Harrison, Peter Willett, John Delaney, Kevin Lawson, Graham Mullier
    Virtual Screening Using Binary Kernel Discrimination: Analysis of Pesticide Data. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2006, v:46, n:2, pp:471-477 [Journal]
  5. Beining Chen, Robert F. Harrison, Kitsuchart Pasupa, Peter Willett, David J. Wilton, David J. Wood, Xiao Qing Lewell
    Virtual Screening Using Binary Kernel Discrimination: Effect of Noisy Training Data and the Optimization of Performance. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2006, v:46, n:2, pp:478-486 [Journal]
  6. Egon L. Willighagen, H. M. G. W. Denissen, Ron Wehrens, Lutgarde M. C. Buydens
    On the Use of 1H and 13C 1D NMR Spectra as QSPR Descriptors. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2006, v:46, n:2, pp:487-494 [Journal]
  7. David J. Wild, Gary Wiggins
    Videoconferencing and Other Distance Education Techniques in Chemoinformatics Teaching and Research at Indiana University. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2006, v:46, n:2, pp:495-502 [Journal]
  8. Edward J. Barker, David Buttar, David A. Cosgrove, Eleanor J. Gardiner, Paula Kitts, Peter Willett, Valerie J. Gillet
    Scaffold Hopping Using Clique Detection Applied to Reduced Graphs. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2006, v:46, n:2, pp:503-511 [Journal]
  9. Mireille Krier, Guillaume Bret, Didier Rognan
    Assessing the Scaffold Diversity of Screening Libraries. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2006, v:46, n:2, pp:512-524 [Journal]
  10. Ansgar Schuffenhauer, Nathan Brown, Paul Selzer, Peter Ertl, Edgar Jacoby
    Relationships between Molecular Complexity, Biological Activity, and Structural Diversity. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2006, v:46, n:2, pp:525-535 [Journal]
  11. Modest von Korff, Thomas Sander
    Toxicity-Indicating Structural Patterns. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2006, v:46, n:2, pp:536-544 [Journal]
  12. Eric-Wubbo Lameijer, Joost N. Kok, Thomas Bäck, Adriaan P. IJzerman
    The Molecule Evoluator. An Interactive Evolutionary Algorithm for the Design of Drug-Like Molecules. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2006, v:46, n:2, pp:545-552 [Journal]
  13. Eric-Wubbo Lameijer, Joost N. Kok, Thomas Bäck, Adriaan P. IJzerman
    Mining a Chemical Database for Fragment Co-occurrence: Discovery of "Chemical Clichés". [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2006, v:46, n:2, pp:553-562 [Journal]
  14. György Pirok, Nóra Máté, Jeno Varga, József Szegezdi, Miklós Vargyas, Szilárd Dóránt, Ferenc Csizmadia
    Making "Real" Molecules in Virtual Space. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2006, v:46, n:2, pp:563-568 [Journal]
  15. Sarah Rodgers, Robert C. Glen, Andreas Bender
    Characterizing Bitterness: Identification of Key Structural Features and Development of a Classification Model. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2006, v:46, n:2, pp:569-576 [Journal]
  16. Kristian Birchall, Valerie J. Gillet, Gavin Harper, Stephen D. Pickett
    Training Similarity Measures for Specific Activities: Application to Reduced Graphs. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2006, v:46, n:2, pp:577-586 [Journal]
  17. Nikolaus Stiefl, Andrea Zaliani
    A Knowledge-Based Weighting Approach to Ligand-Based Virtual Screening. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2006, v:46, n:2, pp:587-596 [Journal]
  18. Jeroen Kazius, Siegfried Nijssen, Joost N. Kok, Thomas Bäck, Adriaan P. IJzerman
    Substructure Mining Using Elaborate Chemical Representation. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2006, v:46, n:2, pp:597-605 [Journal]
  19. Ingrid M. Socorro, Jonathan M. Goodman
    The ROBIA Program for Predicting Organic Reactivity. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2006, v:46, n:2, pp:606-614 [Journal]
  20. Nicholas Rhodes, David E. Clark, Peter Willett
    Similarity Searching in Databases of Flexible 3D Structures Using Autocorrelation Vectors Derived from Smoothed Bounded Distance Matrices. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2006, v:46, n:2, pp:615-619 [Journal]
  21. Pekka T. Lehtovuori, Tommi H. Nyrönen
    SOMA - Workflow for Small Molecule Property Calculations on a Multiplatform Computing Grid. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2006, v:46, n:2, pp:620-625 [Journal]
  22. Dumitru Erhan, Pierre-Jean L'Heureux, Shi Yi Yue, Yoshua Bengio
    Collaborative Filtering on a Family of Biological Targets. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2006, v:46, n:2, pp:626-635 [Journal]
  23. Ralph Kühne, Ralf-Uwe Ebert, Gerrit Schüürmann
    Model Selection Based on Structural Similarity-Method Description and Application to Water Solubility Prediction. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2006, v:46, n:2, pp:636-641 [Journal]
  24. Stuart Firth-Clark, Henriëtte M. G. Willems, Anthony Williams, William Harris
    Generation and Selection of Novel Estrogen Receptor Ligands Using the De Novo Structure-Based Design Tool, SkelGen. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2006, v:46, n:2, pp:642-647 [Journal]
  25. Andreas H. Göller, Matthias Hennemann, Jörg Keldenich, Timothy Clark
    In Silico Prediction of Buffer Solubility Based on Quantum-Mechanical and HQSAR- and Topology-Based Descriptors. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2006, v:46, n:2, pp:648-658 [Journal]
  26. Anna Maria Capelli, Aldo Feriani, Giovanna Tedesco, Alfonso Pozzan
    Generation of a Focused Set of GSK Compounds Biased toward Ligand-Gated Ion-Channel Ligands. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2006, v:46, n:2, pp:659-664 [Journal]
  27. Tim Cheeseright, Mark Mackey, Sally Rose, Andy Vinter
    Molecular Field Extrema as Descriptors of Biological Activity: Definition and Validation. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2006, v:46, n:2, pp:665-676 [Journal]
  28. Markus Wagener, Jos P. M. Lommerse
    The Quest for Bioisosteric Replacements. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2006, v:46, n:2, pp:677-685 [Journal]
  29. Chidochangu P. Mpamhanga, Beining Chen, Iain M. McLay, Peter Willett
    Knowledge-Based Interaction Fingerprint Scoring: A Simple Method for Improving the Effectiveness of Fast Scoring Functions. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2006, v:46, n:2, pp:686-698 [Journal]
  30. Uli Fechner, Gisbert Schneider
    Flux (1): A Virtual Synthesis Scheme for Fragment-Based de Novo Design. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2006, v:46, n:2, pp:699-707 [Journal]
  31. Monika Rella, Christopher A. Rushworth, Jodie L. Guy, Anthony J. Turner, Thierry Langer, Richard M. Jackson
    Structure-Based Pharmacophore Design and Virtual Screening for Novel Angiotensin Converting Enzyme 2 Inhibitors. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2006, v:46, n:2, pp:708-716 [Journal]
  32. Esther Kellenberger, Pascal Muller, Claire Schalon, Guillaume Bret, Nicolas Foata, Didier Rognan
    sc-PDB: an Annotated Database of Druggable Binding Sites from the Protein Data Bank. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2006, v:46, n:2, pp:717-727 [Journal]
  33. Samuel Toba, Jayashree Srinivasan, Allister J. Maynard, Jon M. Sutter
    Using Pharmacophore Models To Gain Insight into Structural Binding and Virtual Screening: An Application Study with CDK2 and Human DHFR. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2006, v:46, n:2, pp:728-735 [Journal]
  34. Nicola D. Gold, Richard M. Jackson
    A Searchable Database for Comparing Protein-Ligand Binding Sites for the Analysis of Structure-Function Relationships. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2006, v:46, n:2, pp:736-742 [Journal]
  35. Linda Hirons, Eleanor J. Gardiner, Christopher A. Hunter, Peter Willett
    Structural DNA Profiles: Single Sequence Queries. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2006, v:46, n:2, pp:743-752 [Journal]
  36. Eleanor J. Gardiner, Linda Hirons, Christopher A. Hunter, Peter Willett
    Genomic Data Analysis Using DNA Structure: An Analysis of Conserved Nongenic Sequences and Ultraconserved Elements. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2006, v:46, n:2, pp:753-761 [Journal]
  37. Joseph L. Durant, Burton A. Leland, James G. Nourse
    VET: A Tool for Reaction Plausibility Checking. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2006, v:46, n:2, pp:762-766 [Journal]
  38. A. Ben Wagner
    SciFinder Scholar 2006: An Empirical Analysis of Research Topic Query Processing. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2006, v:46, n:2, pp:767-774 [Journal]
  39. Hideyuki Masui, Huixiao Hong
    Spec2D: A Structure Elucidation System Based on 1H NMR and H-H COSY Spectra in Organic Chemistry. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2006, v:46, n:2, pp:775-787 [Journal]
  40. Jerry Ray Dias
    What Do We Know about C28H14 and C30H14 Benzenoid Hydrocarbons and Their Evolution to Related Polymer Strips?. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2006, v:46, n:2, pp:788-800 [Journal]
  41. Jenna L. Wang, Paul G. Mezey
    The Electronic Structures and Properties of Open-Ended and Capped Carbon Nanoneedles. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2006, v:46, n:2, pp:801-807 [Journal]
  42. Igor V. Tetko, Vitaly P. Solov'ev, Alexey V. Antonov, Xiaojun Yao, Jean-Pierre Doucet, Bo Tao Fan, Frank Hoonakker, Denis Fourches, Piere Jost, Nicolas Lachiche, Alexandre Varnek
    Benchmarking of Linear and Nonlinear Approaches for Quantitative Structure-Property Relationship Studies of Metal Complexation with Ionophores. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2006, v:46, n:2, pp:808-819 [Journal]
  43. W. Bradford Davis, Ray Hefferlin
    An Atlas of Forecasted Molecular Data. 2. Vibration Frequencies of Main-Group and Transition-Metal Neutral Gas-Phase Diatomic Molecules in the Ground State. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2006, v:46, n:2, pp:820-825 [Journal]
  44. W. Michael Brown, Shawn Martin, Mark D. Rintoul, Jean-Loup Faulon
    Designing Novel Polymers with Targeted Properties Using the Signature Molecular Descriptor. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2006, v:46, n:2, pp:826-835 [Journal]
  45. David Vidal, Michael Thormann, Miquel Pons
    A Novel Search Engine for Virtual Screening of Very Large Databases. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2006, v:46, n:2, pp:836-843 [Journal]
  46. Scott Oloff, Shuxing Zhang, Nagamani Sukumar, Curt M. Breneman, Alexander Tropsha
    Chemometric Analysis of Ligand Receptor Complementarity: Identifying Complementary Ligands Based on Receptor Information (CoLiBRI). [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2006, v:46, n:2, pp:844-851 [Journal]
  47. Giovanni Bottegoni, Andrea Cavalli, Maurizio Recanatini
    A Comparative Study on the Application of Hierarchical-Agglomerative Clustering Approaches to Organize Outputs of Reiterated Docking Runs. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2006, v:46, n:2, pp:852-862 [Journal]
  48. Wen Wu, Michael Daszykowski, Beata Walczak, Brian C. Sweatman, Susan C. Connor, John N. Haselden, Daniel J. Crowther, Rob W. Gill, Michael W. Lutz
    Peak Alignment of Urine NMR Spectra Using Fuzzy Warping. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2006, v:46, n:2, pp:863-875 [Journal]
  49. John R. Goodell, Bengt Svensson, David M. Ferguson
    Spectrophotometric Determination and Computational Evaluation of the Rates of Hydrolysis of 9-Amino-Substituted Acridines. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2006, v:46, n:2, pp:876-883 [Journal]
  50. Dimitri Gilis, Christophe Biot, Eric Buisine, Yves Dehouck, Marianne Rooman
    Development of Novel Statistical Potentials Describing Cation-pi Interactions in Proteins and Comparison with Semiempirical and Quantum Chemistry Approaches. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2006, v:46, n:2, pp:884-893 [Journal]
  51. Rainer Brüggemann, Guillermo Restrepo, Kristina Voigt
    Structure-Fate Relationships of Organic Chemicals Derived from the Software Packages E4CHEM and WHASSE. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2006, v:46, n:2, pp:894-902 [Journal]
  52. Andreas Kämper, Joannis Apostolakis, Matthias Rarey, Christel M. Marian, Thomas Lengauer
    Fully Automated Flexible Docking of Ligands into Flexible Synthetic Receptors Using Forward and Inverse Docking Strategies. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2006, v:46, n:2, pp:903-911 [Journal]
  53. Natalie Fey, Stephanie E. Harris, Jeremy N. Harvey, A. Guy Orpen
    Adding Value to Crystallographically-Derived Knowledge Bases. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2006, v:46, n:2, pp:912-929 [Journal]
  54. Hassan Modarresi, John C. Dearden, Hamid Modarress
    QSPR Correlation of Melting Point for Drug Compounds Based on Different Sources of Molecular Descriptors. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2006, v:46, n:2, pp:930-936 [Journal]
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