Search results for "J. Chem. Inf. Comput. Sci."

Hits ?▲	Authors	Title	Venue	Year	Link
1	Errol F. McCoy, Matthew J. Sykes	Quantum-Mechanical QSAR/QSPR Descriptors from Momentum-Space Wave Functions.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Trudi Wright, Valerie J. Gillet, Darren V. S. Green, Stephen D. Pickett	Optimizing the Size and Configuration of Combinatorial Libraries.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Barry 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.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Michele Seeber, Pier Giuseppe De Benedetti, Francesca Fanelli	Molecular Dynamics Simulations of the Ligand-Induced Chemical Information Transfer in the 5-HT1A Receptor.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Scheila Furtado Braga, Douglas Soares Galvão	A Structure-Activity Study of Taxol, Taxotere, and Derivatives Using the Electronic Indices Methodology (EIM).	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Alan 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.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Benjamin C. P. Allen, Guy H. Grant, W. Graham Richards	Calculation of Protein Domain Structural Similarity Using Two-Dimensional Representations.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Philip N. Judson, Jonathan D. Vessey	A Comprehensive Approach to Argumentation.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Rozália Vanyúr, Károly Héberger, Judit Jakus	Prediction of Anti-HIV-1 Activity of a Series of Tetrapyrrole Molecules.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Gil Benkö, Christoph Flamm, Peter F. Stadler	A Graph-Based Toy Model of Chemistry.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Kenneth 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.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Yiyu Cheng, Minjun Chen, Weida Tong	An Approach to Comparative Analysis of Chromatographic Fingerprints for Assuring the Quality of Botanical Drugs.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Gerrit 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.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Qian-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.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Ramón Bosque, Joaquim Sales	A QSPR Study of O-H Bond Dissociation Energy in Phenols.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Sergey 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.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Valerie J. Gillet, Peter Willett 0002, John Bradshaw	Similarity Searching Using Reduced Graphs.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Patrick Bultinck, Wilfried Langenaeker, Ramon Carbó-Dorca, Jan P. Tollenaere	Fast Calculation of Quantum Chemical Molecular Descriptors from the Electronegativity Equalization Method.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Wendy A. Warr	Sixth International Conference on Chemical Structures.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Xavier 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)	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Ling 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.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Patrick 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.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Paolo Mazzatorta, Emilio Benfenati, Ciprian-Daniel Neagu, Giuseppina C. Gini	Tuning Neural and Fuzzy-Neural Networks for Toxicity Modeling.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Robert D. Clark, Julia Kar, Lakshmi B. Akella, Farhad Soltanshahi	OptDesign: Extending Optimizable k-Dissimilarity Selection to Combinatorial Library Design.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Ray 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.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Thomas P. Stockfisch	Partially Unified Multiple Property Recursive Partitioning (PUMP-RP): A New Method for Predicting and Understanding Drug Selectivity.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	P. M. Kroonenberg, William J. Dunn, J. J. F. Commandeur	Consensus Molecular Alignment Based on Generalized Procrustes Analysis.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Jaroslaw Polanski, Andrzej Bak	Modeling Steric and Electronic Effects in 3D- and 4D-QSAR Schemes: Predicting Benzoic pKa Values and Steroid CBG Binding Affinities.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Tomoko Niwa	Using General Regression and Probabilistic Neural Networks To Predict Human Intestinal Absorption with Topological Descriptors Derived from Two-Dimensional Chemical Structures.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Dragos 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.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	M. Lawrence Ellzey Jr.	Finite Group Theory for Large Systems. 1. Symmetry-Adaptation.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Jarmo Huuskonen	Prediction of Soil Sorption Coefficient of a Diverse Set of Organic Chemicals From Molecular Structure.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Dragos 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.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Julius 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.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Vladimir 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.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Mayuso 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.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Ilie Fishtik, Ravindra Datta	A Stoichiometric Approach to Quantitative Structure-Property Relationships (QSPR).	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Bono Lucic, Damir Nadramija, Ivan Basic, Nenad Trinajstic	Toward Generating Simpler QSAR Models: Nonlinear Multivariate Regression versus Several Neural Network Ensembles and Some Related Methods.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Vladimir 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.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Valdomiro 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.	J. Chem. Inf. Comput. Sci.	2003	DBLP BibTeX RDF
1	Corwin Hansch, Wayne E. Steinmetz, Albert J. Leo, Suresh Babu Mekapati, Alka Kurup, David Hoekman	On the Role of Polarizability in Chemical-Biological Interactions.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Elena V. Konstantinova, Maxim V. Vidyuk	Discriminating Tests of Information and Topological Indices. Animals and Trees.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Huafeng Xu, Dimitris K. Agrafiotis	Nearest Neighbor Search in General Metric Spaces Using a Tree Data Structure with a Simple Heuristic.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Vladimir 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.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Li Xing, Robert C. Glen, Robert D. Clark	Predicting pKa by Molecular Tree Structured Fingerprints and PLS.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Dimitris K. Agrafiotis, Huafeng Xu	A Geodesic Framework for Analyzing Molecular Similarities.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Gustavo A. Arteca	A Measure of Folding Complexity for D-Dimensional Polymers.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Michael P. Barnett	Transformation of Harmonics for Molecular Calculations.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Anselm H. C. Horn	Essentials of Computational Chemistry, Theories and Models By Christopher J. Cramer. Wiley 2002, ISBN 0-471-48551-9.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Yuji 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.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Nolan E. Dean, Jeffrey E. Miller, Christopher J. Halkides, Michael Messina	On the Possibility of Detecting Low Barrier Hydrogen Bonds with Kinetic Measurements.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	John D. Holliday, Naomie Salim, Martin Whittle, Peter Willett 0002	Analysis and Display of the Size Dependence of Chemical Similarity Coefficients.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Jennifer L. Miller, Erin K. Bradley, Steven L. Teig	Luddite: An Information-Theoretic Library Design Tool.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Ola Engkvist, Paul Wrede, Ulrich Rester	Prediction of CNS Activity of Compound Libraries Using Substructure Analysis.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Suresh B. Singh, Richard D. Hull, Eugene M. Fluder	Text Influenced Molecular Indexing (TIMI): A Literature Database Mining Approach that Handles Text and Chemistry.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Andrey A. Toropov, T. Wayne Schultz	Prediction of Aquatic Toxicity: Use of Optimization of Correlation Weights of Local Graph Invariants.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Jerry Ray Dias	Disjoint Molecular Orbitals in Nonalternant Conjugated Diradical Hydrocarbons.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Dorte 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.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Biye Ren	Atomic-Level-Based AI Topological Descriptors for Structure-Property Correlations.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Philip N. Judson, Carol A. Marchant, Jonathan D. Vessey	Using Argumentation for Absolute Reasoning about the Potential Toxicity of Chemicals.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Konstantin 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.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Jianzhong 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.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Su J. Patankar, Peter C. Jurs	Classification of Inhibitors of Protein Tyrosine Phosphatase 1B Using Molecular Structure Based Descriptors.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Tingjun 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.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Jeffrey J. Sutherland, Donald F. Weaver	Development of Quantitative Structure-Activity Relationships and Classification Models for Anticonvulsant Activity of Hydantoin Analogues.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Edward J. Barker, Eleanor J. Gardiner, Valerie J. Gillet, Paula Kitts, Jeff Morris	Further Development of Reduced Graphs for Identifying Bioactive Compounds.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Michael 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.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Wolfgang H. B. Sauer, Matthias K. Schwarz	Molecular Shape Diversity of Combinatorial Libraries: A Prerequisite for Broad Bioactivity.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Juan 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.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Martin Whittle, Peter Willett 0002, Werner Klaffke, Paula van Noort	Evaluation of Similarity Measures for Searching the Dictionary of Natural Products Database.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Rudolf Kiralj, Márcia M. C. Ferreira	On Heteroaromaticity of Nucleobases. Bond Lengths as Multidimensional Phenomena.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Darko Butina, Joelle M. R. Gola	Modeling Aqueous Solubility.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Eugene Myshkin, Bingcheng Wang	Chemometrical Classification of Ephrin Ligands and Eph Kinases Using GRID/CPCA Approach.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Douglas M. Hawkins, Subhash C. Basak, Denise R. Mills	Assessing Model Fit by Cross-Validation.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Xuan Hong, Anton J. Hopfinger	3D-Pharmacophores of Flavonoid Binding at the Benzodiazepine GABAA Receptor Site Using 4D-QSAR Analysis.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Huanxiang 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.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Wenbin Liu, Lin Gao, Xiangrong Liu, Shudong Wang, Jin Xu	Solving the 3-SAT Problem Based on DNA Computing.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Masamoto Arakawa, Kiyoshi Hasegawa, Kimito Funatsu	Novel Alignment Method of Small Molecules Using the Hopfield Neural Network.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Maykel 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.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Peter Murray-Rust, Henry S. Rzepa	Chemical Markup, XML, and the World Wide Web. 4. CML Schema.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Jeffrey W. Godden, John R. Furr, Jürgen Bajorath	Recursive Median Partitioning for Virtual Screening of Large Databases.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	ShiWei Yin, Zhigang Shuai, Yilin Wang	A Quantitative Structure-Property Relationship Study of the Glass Transition Temperature of OLED Materials.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Dusanka Janezic, Matej Praprotnik	Molecular Dynamics Integration Time Step Dependence of the Split Integration Symplectic Method on System Density.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Weida Tong, Huixiao Hong, Hong Fang, Qian Xie, Roger Perkins	Decision Forest: Combining the Predictions of Multiple Independent Decision Tree Models.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Patrick Bultinck, Ramon Carbó-Dorca, Christian Van Alsenoy	Quality of Approximate Electron Densities and Internal Consistency of Molecular Alignment Algorithms in Molecular Quantum Similarity.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Artem Cherkasov	Inductive Electronegativity Scale. Iterative Calculation of Inductive Partial Charges.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Lemont B. Kier, Cho-Kung Cheng, Bernard Testa	Studies of Ligand Diffusion Pathways over a Protein Surface.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	David W. Miller	A Chemical Class-Based Approach to Predictive Model Generation.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Huafeng Xu, Sergei Izrailev, Dimitris K. Agrafiotis	Conformational Sampling by Self-Organization.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Jonas Boström, Markus Böhm, Klaus Gundertofte, Gerhard Klebe	A 3D QSAR Study on a Set of Dopamine D4 Receptor Antagonists.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Milan Randic, Alexandru T. Balaban	On a Four-Dimensional Representation of DNA Primary Sequences [Journal of Chemical Information and Computer Sciences 43, 532-539 (2003)].	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Samuli-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.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Artur Ratkiewicz, Thanh N. Truong	Application of Chemical Graph Theory for Automated Mechanism Generation.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Doron Chema, Amiram Goldblum	The "Nearest Single Neighbor" Method-Finding Families of Conformations within a Sample.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Tomas Edvinsson, Gustavo A. Arteca, Christer Elvingson	Path-Space Ratio as a Molecular Shape Descriptor of Polymer Conformation.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Martin G. Grigorov, Hedwig Schlichtherle-Cerny, Michael Affolter, Sunil Kochhar	Design of Virtual Libraries of Umami-Tasting Molecules.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Vladimir 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.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Masamoto Arakawa, Kiyoshi Hasegawa, Kimito Funatsu	Application of the Novel Molecular Alignment Method Using the Hopfield Neural Network to 3D-QSAR.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Edmond 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.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF
1	Grozdana Bogdani, Lajos Jakab	Pearson-type I Distribution Function for Polydisperse Polymer Systems. Molar Mass Distribution.	J. Chem. Inf. Comput. Sci.	2003	DBLP DOI BibTeX RDF

Publications at "J. Chem. Inf. Comput. Sci."( http://dblp.L3S.de/Venues/J._Chem._Inf._Comput._Sci. )