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Journals in DBLP

Journal of Chemical Information and Modeling
2005, volume: 45, number: 5

  1. Boris L. Milman
    Literature-Based Generation of Hypotheses on Chemical Composition Using Database Co-occurrence of Chemical Compounds. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2005, v:45, n:5, pp:1153-1158 [Journal]
  2. Christian Merkwirth, Thomas Lengauer
    Automatic Generation of Complementary Descriptors with Molecular Graph Networks. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2005, v:45, n:5, pp:1159-1168 [Journal]
  3. Martin Hornig, Andreas Klamt
    COSMOfrag: A Novel Tool for High-Throughput ADME Property Prediction and Similarity Screening Based on Quantum Chemistry. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2005, v:45, n:5, pp:1169-1177 [Journal]
  4. Irene Luque Ruiz, Gonzalo Cerruela García, Miguel Ángel Gómez-Nieto
    Clustering Chemical Databases Using Adaptable Projection Cells and MCS Similarity Values. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2005, v:45, n:5, pp:1178-1194 [Journal]
  5. John W. Raymond, Christopher E. Kibbey
    An Automated Method for Exploring Targeted Substructural Diversity within Sets of Chemical Structures. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2005, v:45, n:5, pp:1195-1204 [Journal]
  6. Milan Randic, Marjana Novic, Marjan Vracko
    Novel Characterization of Proteomics Maps by Sequential Neighborhoods of Protein Spots. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2005, v:45, n:5, pp:1205-1213 [Journal]
  7. Qian Zhu, Jianhua Yao, Shengang Yuan, Feng Li, Haifeng Chen, Wei Cai, Quan Liao
    Superstructure Searching Algorithm for Generic Reaction Retrieval. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2005, v:45, n:5, pp:1214-1222 [Journal]
  8. Daniel J. Graham
    Information Content in Organic Molecules: Aggregation States and Solvent Effects. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2005, v:45, n:5, pp:1223-1236 [Journal]
  9. Tharun Kumar Allu, Tudor I. Oprea
    Rapid Evaluation of Synthetic and Molecular Complexity for in Silico Chemistry. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2005, v:45, n:5, pp:1237-1243 [Journal]
  10. Mats G. Gustafsson
    Independent Component Analysis Yields Chemically Interpretable Latent Variables in Multivariate Regression. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2005, v:45, n:5, pp:1244-1255 [Journal]
  11. Ester Papa, Fulvio Villa, Paola Gramatica
    Statistically Validated QSARs, Based on Theoretical Descriptors, for Modeling Aquatic Toxicity of Organic Chemicals in Pimephales promelas (Fathead Minnow). [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2005, v:45, n:5, pp:1256-1266 [Journal]
  12. Matheus Froeyen, Piet Herdewijn
    Correct Bond Order Assignment in a Molecular Framework Using Integer Linear Programming with Application to Molecules Where Only Non-Hydrogen Atom Coordinates Are Available. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2005, v:45, n:5, pp:1267-1274 [Journal]
  13. Ludovic Kurunczi, Edward Seclaman, Tudor I. Oprea, Luminita Crisan, Zeno Simon
    MTD-PLS: A PLS Variant of the Minimal Topologic Difference Method. III. Mapping Interactions between Estradiol Derivatives and the Alpha Estrogenic Receptor. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2005, v:45, n:5, pp:1275-1281 [Journal]
  14. Anna Vulpetti, Patrizia Crivori, Alexander Cameron, Jay Bertrand, Maria Gabriella Brasca, Roberto D'Alessio, Paolo Pevarello
    Structure-Based Approaches to Improve Selectivity: CDK2-GSK3beta Binding Site Analysis. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2005, v:45, n:5, pp:1282-1290 [Journal]
  15. Iris Antes, Christian Merkwirth, Thomas Lengauer
    POEM: Parameter Optimization Using Ensemble Methods: Application to Target Specific Scoring Functions. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2005, v:45, n:5, pp:1291-1302 [Journal]
  16. Duangkamol Tantanak, Jumras Limtrakul, Matthew Paul Gleeson
    Probing the Structural and Electronic Factors Affecting the Adsorption and Reactivity of Alkenes in Acidic Zeolites Using DFT Calculations and Multivariate Statistical Methods. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2005, v:45, n:5, pp:1303-1312 [Journal]
  17. Marie M. Ahlström, Marianne Ridderström, Kristina Luthman, Ismael Zamora
    Virtual Screening and Scaffold Hopping Based on GRID Molecular Interaction Fields. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2005, v:45, n:5, pp:1313-1323 [Journal]
  18. Nicole A. Kratochwil, Pari Malherbe, Lothar Lindemann, Martin Ebeling, Marius C. Hoener, Andreas Mühlemann, Richard H. P. Porter, Martin Stahl, Paul R. Gerber
    An Automated System for the Analysis of G Protein-Coupled Receptor Transmembrane Binding Pockets: Alignment, Receptor-Based Pharmacophores, and Their Application. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2005, v:45, n:5, pp:1324-1336 [Journal]
  19. Ron Jones, Paul C. Connolly, Andreas Klamt, Michael Diedenhofen
    Use of Surface Charges from DFT Calculations To Predict Intestinal Absorption. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2005, v:45, n:5, pp:1337-1342 [Journal]
  20. Hsin-Yuan Wei, Keng-Chang Tsai, Thy-Hou Lin
    Modeling Ligand-Receptor Interaction for Some MHC Class II HLA-DR4 Peptide Mimetic Inhibitors Using Several Molecular Docking and 3D QSAR Techniques. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2005, v:45, n:5, pp:1343-1351 [Journal]
  21. Kunal Roy, J. Thomas Leonard
    QSAR Analyses of 3-(4-Benzylpiperidin-1-yl)-N-phenylpropylamine Derivatives as Potent CCR5 Antagonists. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2005, v:45, n:5, pp:1352-1368 [Journal]
  22. Andreas Bender, Robert C. Glen
    A Discussion of Measures of Enrichment in Virtual Screening: Comparing the Information Content of Descriptors with Increasing Levels of Sophistication. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2005, v:45, n:5, pp:1369-1375 [Journal]
  23. Hu Li, Chun Wei Yap, Choong Yong Ung, Ying Xue, Zhi Wei Cao, Yu Zong Chen
    Effect of Selection of Molecular Descriptors on the Prediction of Blood-Brain Barrier Penetrating and Nonpenetrating Agents by Statistical Learning Methods. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2005, v:45, n:5, pp:1376-1384 [Journal]
  24. Brian W. Clare, Claudiu T. Supuran
    Predictive Flip Regression: A Technique for QSAR of Derivatives of Symmetric Molecules. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2005, v:45, n:5, pp:1385-1391 [Journal]
  25. Yun Xu, Richard G. Brereton
    Diagnostic Pattern Recognition on Gene-Expression Profile Data by Using One-Class Classification. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2005, v:45, n:5, pp:1392-1401 [Journal]
  26. Joel R. Bock, David A. Gough
    Virtual Screen for Ligands of Orphan G Protein-Coupled Receptors. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2005, v:45, n:5, pp:1402-1414 [Journal]
  27. Channa K. Hattotuwagama, Irini A. Doytchinova, Darren R. Flower
    In Silico Prediction of Peptide Binding Affinity to Class I Mouse Major Histocompatibility Complexes: A Comparative Molecular Similarity Index Analysis (CoMSIA) Study. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2005, v:45, n:5, pp:1415-1423 [Journal]
  28. Zheng Rong Yang, Felicia Charles Johnson
    Prediction of T-Cell Epitopes Using Biosupport Vector Machines. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2005, v:45, n:5, pp:1424-1428 [Journal]
  29. Daniele Dell'Orco, Michele Seeber, Pier Giuseppe De Benedetti, Francesca Fanelli
    Probing Fragment Complementation by Rigid-Body Docking: in Silico Reconstitution of Calbindin D9k. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2005, v:45, n:5, pp:1429-1438 [Journal]
  30. Ralph T. Mosley, J. Christopher Culberson, Bryan Kraker, Bradley P. Feuston, Robert P. Sheridan, John F. Conway, Joseph K. Forbes, Subhas J. Chakravorty, Simon K. Kearsley
    Reagent Selector: Using Synthon Analysis to Visualize Reagent Properties and Assist in Combinatorial Library Design. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2005, v:45, n:5, pp:1439-1446 [Journal]
  31. Rafal Gieleciak, Tomasz Magdziarz, Andrzej Bak, Jaroslaw Polanski
    Modeling Robust QSAR. 1. Coding Molecules in 3D-QSAR - from a Point to Surface Sectors and Molecular Volumes. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2005, v:45, n:5, pp:1447-1455 [Journal]
  32. Frank Oellien, Wolf-Dietrich Ihlenfeldt, Johann Gasteiger
    InfVis - Platform-Independent Visual Data Mining of Multidimensional Chemical Data Sets. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2005, v:45, n:5, pp:1456-1467 [Journal]
  33. John J. Irwin
    Software Review: ChemOffice 2005 Pro by CambridgeSoft. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2005, v:45, n:5, pp:1468-1469 [Journal]
  34. Dana L. Roth
    SPRESIweb 2.1, a Selective Chemical Synthesis and Reaction Database. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2005, v:45, n:5, pp:1470-1473 [Journal]
  35. Achim Zielesny
    Chemistry Software Package ChemOffice Ultra 2005. [Citation Graph (0, 0)][DBLP]
    Journal of Chemical Information and Modeling, 2005, v:45, n:5, pp:1474-1477 [Journal]
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