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Publications at "Journal of Chemical Information and Computer Sciences"( http://dblp.L3S.de/Venues/Journal_of_Chemical_Information_and_Computer_Sciences )

URL (DBLP): http://dblp.uni-trier.de/db/journals/jcisd

Publication years (Num. hits)
1975 (57) 1976 (61) 1977 (54) 1978 (52) 1979 (57) 1980 (53) 1981 (44) 1982 (37) 1983 (33) 1984 (48) 1985 (77) 1986 (42) 1987 (31) 1988 (44) 1989 (45) 1990 (80) 1991 (92) 1992 (123) 1993 (137) 1994 (194) 1995 (145) 1996 (192) 1997 (214) 1998 (173) 1999 (169) 2000 (191) 2001 (201) 2002 (182) 2003 (257)
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article(3085)
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Found 3085 publication records. Showing 3085 according to the selection in the facets
Hits ? Authors Title Venue Year Link Author keywords
1Errol F. McCoy, Matthew J. Sykes Quantum-Mechanical QSAR/QSPR Descriptors from Momentum-Space Wave Functions. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Trudi Wright, Valerie J. Gillet, Darren V. S. Green, Stephen D. Pickett Optimizing the Size and Configuration of Combinatorial Libraries. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Barry K. Lavine, Charles E. Davidson, Curt M. Breneman, William P. Katt Electronic van der Waals Surface Property Descriptors and Genetic Algorithms for Developing Structure-Activity Correlations in Olfactory Databases. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Michele Seeber, Pier Giuseppe De Benedetti, Francesca Fanelli Molecular Dynamics Simulations of the Ligand-Induced Chemical Information Transfer in the 5-HT1A Receptor. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Scheila Furtado Braga, Douglas Soares Galvão A Structure-Activity Study of Taxol, Taxotere, and Derivatives Using the Electronic Indices Methodology (EIM). Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Alan R. Katritzky, Alexander A. Oliferenko, Polina V. Oliferenko, Ruslan Petrukhin, Douglas B. Tatham, Uko Maran, Andre Lomaka, William E. Acree Jr. A General Treatment of Solubility. 2. QSPR Prediction of Free Energies of Solvation of Specified Solutes in Ranges of Solvents. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Benjamin C. P. Allen, Guy H. Grant, W. Graham Richards Calculation of Protein Domain Structural Similarity Using Two-Dimensional Representations. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Philip N. Judson, Jonathan D. Vessey A Comprehensive Approach to Argumentation. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Rozália Vanyúr, Károly Héberger, Judit Jakus Prediction of Anti-HIV-1 Activity of a Series of Tetrapyrrole Molecules. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Gil Benkö, Christoph Flamm, Peter F. Stadler A Graph-Based Toy Model of Chemistry. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Kenneth A. Marx, Philip O'Neil, Patrick Hoffman, M. L. Ujwal Data Mining the NCI Cancer Cell Line Compound GI50 Values: Identifying Quinone Subtypes Effective Against Melanoma and Leukemia Cell Classes. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Yiyu Cheng, Minjun Chen, Weida Tong An Approach to Comparative Analysis of Chromatographic Fingerprints for Assuring the Quality of Botanical Drugs. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Gerrit Schüürmann, Simona Funar-Timofei Multilinear Regression and Comparative Molecular Field Analysis (CoMFA) of Azo Dye-Fiber Affinities. 2. Inclusion of Solution-Phase Molecular Orbital Descriptors. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Qian-Nan Hu, Yi-Zeng Liang, Ya-Li Wang, Cheng-Jian Xu, Zhong-Da Zeng, Kai-Tai Fang, Xiao-Ling Peng, Hong Yin External Factor Variable Connectivity Index. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Ramón Bosque, Joaquim Sales A QSPR Study of O-H Bond Dissociation Energy in Phenols. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Sergey V. Trepalin, Andrey V. Skorenko, Konstantin V. Balakin, Anatoly F. Nasonov, Stanley A. Lang, Andrey A. Ivashchenko, Nikolay P. Savchuk Advanced Exact Structure Searching in Large Databases of Chemical Compounds. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Valerie J. Gillet, Peter Willett 0002, John Bradshaw Similarity Searching Using Reduced Graphs. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Patrick Bultinck, Wilfried Langenaeker, Ramon Carbó-Dorca, Jan P. Tollenaere Fast Calculation of Quantum Chemical Molecular Descriptors from the Electronegativity Equalization Method. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Wendy A. Warr Sixth International Conference on Chemical Structures. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Xavier Gironés, Ramon Carbó-Dorca Molecular Quantum Similarity-Based QSARs for Binding Affinities of Several Steroid Sets J. Chem. Inf. Comput. Sci. 42, 1185-1193 (2002) Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Ling Xue, Jeffrey W. Godden, Florence L. Stahura, Jürgen Bajorath Design and Evaluation of a Molecular Fingerprint Involving the Transformation of Property Descriptor Values into a Binary Classification Scheme. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Patrick Bultinck, Tom Kuppens, Xavier Gironés, Ramon Carbó-Dorca Quantum Similarity Superposition Algorithm (QSSA): A Consistent Scheme for Molecular Alignment and Molecular Similarity Based on Quantum Chemistry. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Paolo Mazzatorta, Emilio Benfenati, Ciprian-Daniel Neagu, Giuseppina C. Gini Tuning Neural and Fuzzy-Neural Networks for Toxicity Modeling. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Robert D. Clark, Julia Kar, Lakshmi B. Akella, Farhad Soltanshahi OptDesign: Extending Optimizable k-Dissimilarity Selection to Combinatorial Library Design. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Ray Hefferlin, W. Bradford Davis, Jason Ileto An Atlas of Forecasted Molecular Data. 1. Internuclear Separations of Main-Group and Transition-Metal Neutral Gas-Phase Diatomic Molecules in the Ground State. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Thomas P. Stockfisch Partially Unified Multiple Property Recursive Partitioning (PUMP-RP): A New Method for Predicting and Understanding Drug Selectivity. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1P. M. Kroonenberg, William J. Dunn, J. J. F. Commandeur Consensus Molecular Alignment Based on Generalized Procrustes Analysis. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Jaroslaw Polanski, Andrzej Bak Modeling Steric and Electronic Effects in 3D- and 4D-QSAR Schemes: Predicting Benzoic pKa Values and Steroid CBG Binding Affinities. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Tomoko Niwa Using General Regression and Probabilistic Neural Networks To Predict Human Intestinal Absorption with Topological Descriptors Derived from Two-Dimensional Chemical Structures. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Dragos Horvath, Catherine Jeandenans Neighborhood Behavior of in Silico Structural Spaces with Respect to in Vitro Activity Spaces-A Novel Understanding of the Molecular Similarity Principle in the Context of Multiple Receptor Binding Profiles. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1M. Lawrence Ellzey Jr. Finite Group Theory for Large Systems. 1. Symmetry-Adaptation. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Jarmo Huuskonen Prediction of Soil Sorption Coefficient of a Diverse Set of Organic Chemicals From Molecular Structure. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Dragos Horvath, Catherine Jeandenans Neighborhood Behavior of in Silico Structural Spaces with Respect to In Vitro Activity Spaces-A Benchmark for Neighborhood Behavior Assessment of Different in Silico Similarity Metrics. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Julius Sipilä, Alan M. Hood, Michael W. H. Coughtrie, Jyrki Taskinen CoMFA Modeling of Enzyme Kinetics: Km Values for Sulfation of Diverse Phenolic Substrates by Human Catecholamine Sulfotransferase SULT1A3. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Vladimir V. Diky, Robert D. Chirico, Randolph C. Wilhoit, Qian Dong, Michael Frenkel Windows-Based Guided Data Capture Software for Mass-Scale Thermophysical and Thermochemical Property Data Collection. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Mayuso Kuno, Rungtiva Palangsuntikul, Supa Hannongbua Investigation on an Orientation and Interaction Energy of the Water Molecule in the HIV-1 Reverse Transcriptase Active Site by Quantum Chemical Calculations. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Ilie Fishtik, Ravindra Datta A Stoichiometric Approach to Quantitative Structure-Property Relationships (QSPR). Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Bono Lucic, Damir Nadramija, Ivan Basic, Nenad Trinajstic Toward Generating Simpler QSAR Models: Nonlinear Multivariate Regression versus Several Neural Network Ensembles and Some Related Methods. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Vladimir V. Zernov, Konstantin V. Balakin, Andrey A. Ivaschenko, Nikolay P. Savchuk, Igor V. Pletnev Drug Discovery Using Support Vector Machines. The Case Studies of Drug-likeness, Agrochemical-likeness, and Enzyme Inhibition Predictions. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Valdomiro Lacerda Martins, Luciano Farias de Almeida, Suzana Limeira de Castro, Roberto Kawakami Harrop Galvão, Mário César Ugulino de Araújo, Edvan Cirino da Silva A Multiscale Wavelet Data Treatment for Reliable Localization of Inflection Points for Analytical Purposes. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  BibTeX  RDF
1Corwin Hansch, Wayne E. Steinmetz, Albert J. Leo, Suresh Babu Mekapati, Alka Kurup, David Hoekman On the Role of Polarizability in Chemical-Biological Interactions. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Elena V. Konstantinova, Maxim V. Vidyuk Discriminating Tests of Information and Topological Indices. Animals and Trees. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Huafeng Xu, Dimitris K. Agrafiotis Nearest Neighbor Search in General Metric Spaces Using a Tree Data Structure with a Simple Heuristic. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Vladimir Svetnik, Andy Liaw, Christopher Tong, J. Christopher Culberson, Robert P. Sheridan, Bradley P. Feuston Random Forest: A Classification and Regression Tool for Compound Classification and QSAR Modeling. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Li Xing, Robert C. Glen, Robert D. Clark Predicting pKa by Molecular Tree Structured Fingerprints and PLS. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Dimitris K. Agrafiotis, Huafeng Xu A Geodesic Framework for Analyzing Molecular Similarities. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Gustavo A. Arteca A Measure of Folding Complexity for D-Dimensional Polymers. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Michael P. Barnett Transformation of Harmonics for Molecular Calculations. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Anselm H. C. Horn Essentials of Computational Chemistry, Theories and Models By Christopher J. Cramer. Wiley 2002, ISBN 0-471-48551-9. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Yuji Takaoka, Yutaka Endo, Susumu Yamanobe, Hiroyuki Kakinuma, Taketoshi Okubo, Youichi Shimazaki, Tomomi Ota, Shigeyuki Sumiya, Kensei Yoshikawa Development of a Method for Evaluating Drug-Likeness and Ease of Synthesis Using a Data Set in Which Compounds Are Assigned Scores Based on Chemists' Intuition. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Nolan E. Dean, Jeffrey E. Miller, Christopher J. Halkides, Michael Messina On the Possibility of Detecting Low Barrier Hydrogen Bonds with Kinetic Measurements. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1John D. Holliday, Naomie Salim, Martin Whittle, Peter Willett 0002 Analysis and Display of the Size Dependence of Chemical Similarity Coefficients. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Jennifer L. Miller, Erin K. Bradley, Steven L. Teig Luddite: An Information-Theoretic Library Design Tool. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Ola Engkvist, Paul Wrede, Ulrich Rester Prediction of CNS Activity of Compound Libraries Using Substructure Analysis. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Suresh B. Singh, Richard D. Hull, Eugene M. Fluder Text Influenced Molecular Indexing (TIMI): A Literature Database Mining Approach that Handles Text and Chemistry. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Andrey A. Toropov, T. Wayne Schultz Prediction of Aquatic Toxicity: Use of Optimization of Correlation Weights of Local Graph Invariants. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Jerry Ray Dias Disjoint Molecular Orbitals in Nonalternant Conjugated Diradical Hydrocarbons. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Dorte B. Lerche, Peter B. Sørensen, Rainer Brüggemann Improved Estimation of the Ranking Probabilities in Partial Orders Using Random Linear Extensions by Approximation of the Mutual Ranking Probability. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Biye Ren Atomic-Level-Based AI Topological Descriptors for Structure-Property Correlations. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Philip N. Judson, Carol A. Marchant, Jonathan D. Vessey Using Argumentation for Absolute Reasoning about the Potential Toxicity of Chemicals. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Konstantin V. Balakin, Stanley A. Lang, Andrey V. Skorenko, Sergey E. Tkachenko, Andrey A. Ivashchenko, Nikolay P. Savchuk Structure-Based versus Property-Based Approaches in the Design of G-Protein-Coupled Receptor-Targeted Libraries. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Jianzhong Liu, Dahua Pan, Yufeng J. Tseng, Anton J. Hopfinger 4D-QSAR Analysis of a Series of Antifungal P450 Inhibitors and 3D-Pharmacophore Comparisons as a Function of Alignment. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Su J. Patankar, Peter C. Jurs Classification of Inhibitors of Protein Tyrosine Phosphatase 1B Using Molecular Structure Based Descriptors. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Tingjun Hou, Lili Zhu, Lirong Chen, Xiaojie Xu Mapping the Binding Site of a Large Set of Quinazoline Type EGF-R Inhibitors Using Molecular Field Analyses and Molecular Docking Studies. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Jeffrey J. Sutherland, Donald F. Weaver Development of Quantitative Structure-Activity Relationships and Classification Models for Anticonvulsant Activity of Hydantoin Analogues. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Edward J. Barker, Eleanor J. Gardiner, Valerie J. Gillet, Paula Kitts, Jeff Morris Further Development of Reduced Graphs for Identifying Bioactive Compounds. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Michael J. Sorich, John O. Miners, Ross A. McKinnon, David A. Winkler, Frank R. Burden, Paul A. Smith Comparison of Linear and Nonlinear Classification Algorithms for the Prediction of Drug and Chemical Metabolism by Human UDP-Glucuronosyltransferase Isoforms. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Wolfgang H. B. Sauer, Matthias K. Schwarz Molecular Shape Diversity of Combinatorial Libraries: A Prerequisite for Broad Bioactivity. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Juan M. Luco, Adriana P. Salinas, Angel A. J. Torriero, Rodolfo Nieto Vázquez, Julio Raba, Eduardo Marchevsky Immobilized Artificial Membrane Chromatography: Quantitative Structure-Retention Relationships of Structurally Diverse Drugs. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Martin Whittle, Peter Willett 0002, Werner Klaffke, Paula van Noort Evaluation of Similarity Measures for Searching the Dictionary of Natural Products Database. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Rudolf Kiralj, Márcia M. C. Ferreira On Heteroaromaticity of Nucleobases. Bond Lengths as Multidimensional Phenomena. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Darko Butina, Joelle M. R. Gola Modeling Aqueous Solubility. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Eugene Myshkin, Bingcheng Wang Chemometrical Classification of Ephrin Ligands and Eph Kinases Using GRID/CPCA Approach. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Douglas M. Hawkins, Subhash C. Basak, Denise R. Mills Assessing Model Fit by Cross-Validation. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Xuan Hong, Anton J. Hopfinger 3D-Pharmacophores of Flavonoid Binding at the Benzodiazepine GABAA Receptor Site Using 4D-QSAR Analysis. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Huanxiang Liu, Ruisheng Zhang, Xiaojun Yao, Mancang Liu, Zhide Hu, Bo Tao Fan QSAR Study of Ethyl 2-[(3-Methyl-2, 5-dioxo(3-pyrrolinyl))amino]-4-(trifluoromethyl) pyrimidine-5-carboxylate: An Inhibitor of AP-1 and NF-B Mediated Gene Expression Based on Support Vector Machines. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Wenbin Liu, Lin Gao, Xiangrong Liu, Shudong Wang, Jin Xu Solving the 3-SAT Problem Based on DNA Computing. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Masamoto Arakawa, Kiyoshi Hasegawa, Kimito Funatsu Novel Alignment Method of Small Molecules Using the Hopfield Neural Network. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Maykel Pérez González, Humberto González Díaz, Reinaldo Molina Ruiz, Miguel A. Cabrera, Ronal Ramos de Armas TOPS-MODE Based QSARs Derived from Heterogeneous Series of Compounds. Applications to the Design of New Herbicides. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Peter Murray-Rust, Henry S. Rzepa Chemical Markup, XML, and the World Wide Web. 4. CML Schema. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Jeffrey W. Godden, John R. Furr, Jürgen Bajorath Recursive Median Partitioning for Virtual Screening of Large Databases. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1ShiWei Yin, Zhigang Shuai, Yilin Wang A Quantitative Structure-Property Relationship Study of the Glass Transition Temperature of OLED Materials. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Dusanka Janezic, Matej Praprotnik Molecular Dynamics Integration Time Step Dependence of the Split Integration Symplectic Method on System Density. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Weida Tong, Huixiao Hong, Hong Fang, Qian Xie, Roger Perkins Decision Forest: Combining the Predictions of Multiple Independent Decision Tree Models. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Patrick Bultinck, Ramon Carbó-Dorca, Christian Van Alsenoy Quality of Approximate Electron Densities and Internal Consistency of Molecular Alignment Algorithms in Molecular Quantum Similarity. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Artem Cherkasov Inductive Electronegativity Scale. Iterative Calculation of Inductive Partial Charges. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Lemont B. Kier, Cho-Kung Cheng, Bernard Testa Studies of Ligand Diffusion Pathways over a Protein Surface. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1David W. Miller A Chemical Class-Based Approach to Predictive Model Generation. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Huafeng Xu, Sergei Izrailev, Dimitris K. Agrafiotis Conformational Sampling by Self-Organization. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Jonas Boström, Markus Böhm, Klaus Gundertofte, Gerhard Klebe A 3D QSAR Study on a Set of Dopamine D4 Receptor Antagonists. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Milan Randic, Alexandru T. Balaban On a Four-Dimensional Representation of DNA Primary Sequences [Journal of Chemical Information and Computer Sciences 43, 532-539 (2003)]. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Samuli-Petrus Korhonen, Kari Tuppurainen, Reino Laatikainen, Mikael Peräkylä FLUFF-BALL, A Template-Based Grid-Independent Superposition and QSAR Technique: Validation Using a Benchmark Steroid Data Set. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Artur Ratkiewicz, Thanh N. Truong Application of Chemical Graph Theory for Automated Mechanism Generation. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Doron Chema, Amiram Goldblum The "Nearest Single Neighbor" Method-Finding Families of Conformations within a Sample. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Tomas Edvinsson, Gustavo A. Arteca, Christer Elvingson Path-Space Ratio as a Molecular Shape Descriptor of Polymer Conformation. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Martin G. Grigorov, Hedwig Schlichtherle-Cerny, Michael Affolter, Sunil Kochhar Design of Virtual Libraries of Umami-Tasting Molecules. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Vladimir Poroikov, Dmitrii Filimonov, Wolf-Dietrich Ihlenfeldt, Tatyana Gloriozova, Alexey Lagunin, Yulia V. Borodina, Alla Stepanchikova, Marc C. Nicklaus PASS Biological Activity Spectrum Predictions in the Enhanced Open NCI Database Browser. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Masamoto Arakawa, Kiyoshi Hasegawa, Kimito Funatsu Application of the Novel Molecular Alignment Method Using the Hopfield Neural Network to 3D-QSAR. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Edmond J. Abrahamian, Peter C. Fox, Lars Nærum, Inge Thøger Christensen, Henning Thøgersen, Robert D. Clark Efficient Generation, Storage, and Manipulation of Fully Flexible Pharmacophore Multiplets and Their Use in 3-D Similarity Searching. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
1Grozdana Bogdani, Lajos Jakab Pearson-type I Distribution Function for Polydisperse Polymer Systems. Molar Mass Distribution. Search on Bibsonomy Journal of Chemical Information and Computer Sciences The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
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