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Journals in DBLP

Journal of Chemical Information and Modeling
2004, volume: 44, number: 3

  1. Mikhail E. Elyashberg, Kirill A. Blinov, Antony J. Williams, Sergey G. Molodtsov, Gary E. Martin, Eduard R. Martirosian
    Structure Elucidator: A Versatile Expert System for Molecular Structure Elucidation from 1D and 2D NMR Data and Molecular Fragments. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2004, v:44, n:3, pp:771-792 [Journal]
  2. Marcel L. Verdonk, Valerio Berdini, Michael J. Hartshorn, Wijnand T. M. Mooij, Christopher W. Murray, Richard D. Taylor, Paul Watson II
    Virtual Screening Using Protein-Ligand Docking: Avoiding Artificial Enrichment. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2004, v:44, n:3, pp:793-806 [Journal]
  3. Anu J. Tervo, Tommi H. Nyrönen, Toni Rönkkö, Antti Poso
    Comparing the Quality and Predictiveness between 3D QSAR Models Obtained from Manual and Automated Alignment. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2004, v:44, n:3, pp:807-816 [Journal]
  4. Jan K. Rainey, M. Cynthia Goh
    Statistically Based Reduced Representation of Amino Acid Side Chains. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2004, v:44, n:3, pp:817-830 [Journal]
  5. João Aires-de-Sousa, Johann Gasteiger, Ivan Gutman, Dusica Vidovic
    Chirality Codes and Molecular Structure. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2004, v:44, n:3, pp:831-836 [Journal]
  6. Christian Hofbauer, Hans Lohninger, András Aszódi
    SURFCOMP: A Novel Graph-Based Approach to Molecular Surface Comparison. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2004, v:44, n:3, pp:837-847 [Journal]
  7. Olivier Lamarche, James A. Platts, Anne Hersey
    Theoretical Prediction of Partition Coefficients via Molecular Electrostatic and Electronic Properties. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2004, v:44, n:3, pp:848-855 [Journal]
  8. Robert P. Bywater, Thomas A. Poulsen, Peter Røgen, Poul G. Hjorth
    De Novo Generation of Molecular Structures Using Optimization To Select Graphs on a Given Lattice. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2004, v:44, n:3, pp:856-861 [Journal]
  9. Robert Kirk DeLisle, Steven L. Dixon
    Induction of Decision Trees via Evolutionary Programming. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2004, v:44, n:3, pp:862-870 [Journal]
  10. Romano T. Kroemer, Anna Vulpetti, Joseph J. McDonald, Douglas C. Rohrer, Jean-Yves Trosset, Fabrizio Giordanetto, Simona Cotesta, Colin McMartin, Mats Kihlén, Pieter F. W. Stouten
    Assessment of Docking Poses: Interactions-Based Accuracy Classification (IBAC) versus Crystal Structure Deviations. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2004, v:44, n:3, pp:871-881 [Journal]
  11. Fabrizio Giordanetto, Simona Cotesta, Cornel Catana, Jean-Yves Trosset, Anna Vulpetti, Pieter F. W. Stouten, Romano T. Kroemer
    Novel Scoring Functions Comprising QXP, SASA, and Protein Side-Chain Entropy Terms. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2004, v:44, n:3, pp:882-893 [Journal]
  12. John D. Holliday, Sarah L. Rodgers, Peter Willett, Min-You Chen, Mahdi Mahfouf, Kevin Lawson, Graham Mullier
    Clustering Files of Chemical Structures Using the Fuzzy k-Means Clustering Method. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2004, v:44, n:3, pp:894-902 [Journal]
  13. Igor Novak
    Ab Initio vs Molecular Mechanics Thermochemistry: Homocubanes. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2004, v:44, n:3, pp:903-906 [Journal]
  14. Chaoxiong Ma, Xueguang Shao
    Continuous Wavelet Transform Applied to Removing the Fluctuating Background in Near-Infrared Spectra. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2004, v:44, n:3, pp:907-911 [Journal]
  15. Jason A. Morrill, Robert E. Jensen, Phillip H. Madison, Cary F. Chabalowski
    Prediction of the Formulation Dependence of the Glass Transition Temperatures of Amine-Epoxy Copolymers Using a QSPR Based on the AM1 Method. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2004, v:44, n:3, pp:912-920 [Journal]
  16. Jörg K. Wegner, Holger Fröhlich, Andreas Zell
    Feature Selection for Descriptor Based Classification Models. 1. Theory and GA-SEC Algorithm. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2004, v:44, n:3, pp:921-930 [Journal]
  17. Jörg K. Wegner, Holger Fröhlich, Andreas Zell
    Feature Selection for Descriptor Based Classification Models. 2. Human Intestinal Absorption (HIA). [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2004, v:44, n:3, pp:931-939 [Journal]
  18. Yuri Binev, João Aires-de-Sousa
    Structure-Based Predictions of 1H NMR Chemical Shifts Using Feed-Forward Neural Networks. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2004, v:44, n:3, pp:940-945 [Journal]
  19. Yuri Binev, Marta Corvo, João Aires-de-Sousa
    The Impact of Available Experimental Data on the Prediction of 1H NMR Chemical Shifts by Neural Networks. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2004, v:44, n:3, pp:946-949 [Journal]
  20. C. X. Xue, R. S. Zhang, M. C. Liu, Z. D. Hu, B. T. Fan
    Study of the Quantitative Structure-Mobility Relationship of Carboxylic Acids in Capillary Electrophoresis Based on Support Vector Machines. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2004, v:44, n:3, pp:950-957 [Journal]
  21. Eduardo J. Delgado, Joel B. Alderete, Adelio R. Matamala, Gonzalo A. Jaña
    On the Aggregation State and QSPR Models. The Solubility of Herbicides as a Case Study. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2004, v:44, n:3, pp:958-963 [Journal]
  22. Alberto Gobbi, Sandra Funeriu, John Ioannou, Jinyi Wang, Man-Ling Lee, Chris Palmer, Bob Bamford, Robin Hewitt
    Process-Driven Information Management System at a Biotech Company: Concept and Implementation. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2004, v:44, n:3, pp:964-975 [Journal]
  23. Martin Smiesko, Emilio Benfenati
    Predictive Models for Aquatic Toxicity of Aldehydes Designed for Various Model Chemistries. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2004, v:44, n:3, pp:976-984 [Journal]
  24. Melek Türker Saçan, Safiye Sag Erdem, Gül Altinbas Özpinar, Isil Akmehmet Balcioglu
    QSPR Study on the Bioconcentration Factors of Nonionic Organic Compounds in Fish by Characteristic Root Index and Semiempirical Molecular Descriptors. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2004, v:44, n:3, pp:985-992 [Journal]
  25. Evgeny Byvatov, Gisbert Schneider
    SVM-Based Feature Selection for Characterization of Focused Compound Collections. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2004, v:44, n:3, pp:993-999 [Journal]
  26. John S. Delaney
    ESOL: Estimating Aqueous Solubility Directly from Molecular Structure. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2004, v:44, n:3, pp:1000-1005 [Journal]
  27. Satoshi Fujishima, Yoshimasa Takahashi
    Classification of Dopamine Antagonists Using TFS-Based Artificial Neural Network. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2004, v:44, n:3, pp:1006-1009 [Journal]
  28. David T. Stanton, Brian E. Mattioni, James J. Knittel, Peter C. Jurs
    Development and Use of Hydrophobic Surface Area (HSA) Descriptors for Computer-Assisted Quantitative Structure-Activity and Structure-Property Relationship Studies. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2004, v:44, n:3, pp:1010-1023 [Journal]
  29. Dario Duca, Giuseppe Bifulco, Giampaolo Barone, Agostino Casapullo, Alberta Fontana
    SCSA Code: Applications on the Cyclopeptide Renieramide. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2004, v:44, n:3, pp:1024-1030 [Journal]
  30. Miguel Murcia-Soler, Facundo Pérez-Giménez, Francisco J. García-March, M. Teresa Salabert-Salvador, Wladimiro Díaz Villanueva, María José Castro Bleda, Angel Villanueva-Pareja
    Artificial Neural Networks and Linear Discriminant Analysis: A Valuable Combination in the Selection of New Antibacterial Compounds. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2004, v:44, n:3, pp:1031-1041 [Journal]
  31. Alexander A. Oliferenko, Polina V. Oliferenko, Jonathan G. Huddleston, Robin D. Rogers, Vladimir A. Palyulin, Nikolai S. Zefirov, Alan R. Katritzky
    Theoretical Scales of Hydrogen Bond Acidity and Basicity for Application in QSAR/QSPR Studies and Drug Design. Partitioning of Aliphatic Compounds. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2004, v:44, n:3, pp:1042-1055 [Journal]
  32. Barry K. Lavine, Charles E. Davidson, David J. Westover
    Spectral Pattern Recognition Using Self-Organizing MAPS. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2004, v:44, n:3, pp:1056-1064 [Journal]
  33. Patrick C. Fricker, Marcus Gastreich, Matthias Rarey
    Automated Drawing of Structural Molecular Formulas under Constraints. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2004, v:44, n:3, pp:1065-1078 [Journal]
  34. Nathan Brown, Ben McKay, François Gilardoni, Johann Gasteiger
    A Graph-Based Genetic Algorithm and Its Application to the Multiobjective Evolution of Median Molecules. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2004, v:44, n:3, pp:1079-1087 [Journal]
  35. Jack R. Smith, Doyle Knight, Joachim Kohn, Khaled Rasheed, Norbert Weber, Vladyslav V. Kholodovych, William J. Welsh
    Using Surrogate Modeling in the Prediction of Fibrinogen Adsorption onto Polymer Surfaces. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2004, v:44, n:3, pp:1088-1097 [Journal]
  36. Jesús Jover, Ramón Bosque, Joaquim Sales
    Determination of Abraham Solute Parameters from Molecular Structure. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2004, v:44, n:3, pp:1098-1106 [Journal]
  37. Richard D. Beger, John F. Young, Hong Fang
    Discriminant Function Analyses of Liver-Specific Carcinogens. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2004, v:44, n:3, pp:1107-1110 [Journal]
  38. Suzanne W. Sirois, Dongqing Wei, Qishi Du, Kuo-Chen Chou
    Virtual Screening for SARS-CoV Protease Based on KZ7088 Pharmacophore Points. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2004, v:44, n:3, pp:1111-1122 [Journal]
  39. Eva M. Krovat, Thierry Langer
    Impact of Scoring Functions on Enrichment in Docking-Based Virtual Screening: An Application Study on Renin Inhibitors. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2004, v:44, n:3, pp:1123-1129 [Journal]
  40. Aijun Lu, Jiaju Zhou
    Pseudoreceptor Models and 3D-QSAR for Imidazobenzodiazepines at GABAA/BzR Subtypes alphaxbeta3gamma2 [x = 1-3, 5, and 6] via Flexible Atom Receptor Model. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2004, v:44, n:3, pp:1130-1136 [Journal]
  41. Modest von Korff, Matthias Steger
    GPCR-Tailored Pharmacophore Pattern Recognition of Small Molecular Ligands. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2004, v:44, n:3, pp:1137-1147 [Journal]
  42. Alban Lepailleur, Ronan Bureau, Stéphane Lemaître, François Dauphin, Jean-Charles Lancelot, Vincent Contesse, Sébastien Lenglet, Catherine Delarue, Hubert Vaudry, Sylvain Rault
    Molecular Design Based on 3D Pharmacophores. Applications to 5-HT7 Receptors. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2004, v:44, n:3, pp:1148-1152 [Journal]
  43. Jaime Souza Jr., Fábio A. Molfetta, Káthia M. Honório, Regina H. A. Santos, Albérico B. F. da Silva
    A Study on the Antipicornavirus Activity of Flavonoid Compounds (Flavones) by Using Quantum Chemical and Chemometric Methods. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2004, v:44, n:3, pp:1153-1161 [Journal]
  44. Caterina Bissantz, Antoine Logean, Didier Rognan
    High-Throughput Modeling of Human G-Protein Coupled Receptors: Amino Acid Sequence Alignment, Three-Dimensional Model Building, and Receptor Library Screening. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2004, v:44, n:3, pp:1162-1176 [Journal]
  45. Jérôme Hert, Peter Willett, David J. Wilton, Pierre Acklin, Kamal Azzaoui, Edgar Jacoby, Ansgar Schuffenhauer
    Comparison of Fingerprint-Based Methods for Virtual Screening Using Multiple Bioactive Reference Structures. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2004, v:44, n:3, pp:1177-1185 [Journal]
  46. Steven Trohalaki, Ruth Pachter, Kevin T. Geiss, John M. Frazier
    Halogenated Aliphatic Toxicity QSARs Employing Metabolite Descriptors. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2004, v:44, n:3, pp:1186-1192 [Journal]
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