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ORCIDJournal of Chemical Information and Computer Sciences, Volume 43
Volume 43, Number 1, January 2003
- Pierre Hansen, Hadrien Mélot
:
Variable Neighborhood Search for Extremal Graphs, 6. Analyzing Bounds for the Connectivity Index. 1-14 - 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. 15-24 - Zina Ben-Miled, Yang Liu, David Powers, Omran A. Bukhres, Michael Bem, Robert Jones, Robert J. Oppelt:
An Efficient Implementation of a Drug Candidate Database. 25-35 - Artur Ratkiewicz, Thanh N. Truong:
Application of Chemical Graph Theory for Automated Mechanism Generation. 36-44 - Tibor Braun:
The Reliability of Total Citation Rankings. 45-46 - Jennifer L. Miller, Erin K. Bradley, Steven L. Teig:
Luddite: An Information-Theoretic Library Design Tool. 47-54
- Swati Puri, James S. Chickos, William J. Welsh:
Three-Dimensional Quantitative Structure-Property Relationship (3D-QSPR) Models for Prediction of Thermodynamic Properties of Polychlorinated Biphenyls (PCBs): Enthalpies of Fusion and Their Application to Estimates of Enthalpies of Sublimation and Aqueous Solubilities. 55-62 - Gustavo A. Arteca:
A Measure of Folding Complexity for D-Dimensional Polymers. 63-67 - Ned C. Haubein, Scott A. McMillan, Linda J. Broadbelt:
Many-Body Optimization Using an Ab Initio Monte Carlo Method. 68-74 - Ernesto Estrada, Humberto González Díaz:
What Are the Limits of Applicability for Graph Theoretic Descriptors in QSPR/QSAR? Modeling Dipole Moments of Aromatic Compounds with TOPS-MODE Descriptors. 75-84 - Denise Yaffe, Yoram Cohen, Gabriela Espinosa, Alex Arenas, Francesc Giralt:
A Fuzzy ARTMAP-Based Quantitative Structure-Property Relationship (QSPR) for the Henry's Law Constant of Organic Compounds. 85-112 - Tomoko Niwa:
Using General Regression and Probabilistic Neural Networks To Predict Human Intestinal Absorption with Topological Descriptors Derived from Two-Dimensional Chemical Structures. 113-119 - Corwin Hansch, Wayne E. Steinmetz, Albert J. Leo, Suresh Babu Mekapati, Alka Kurup, David Hoekman:
On the Role of Polarizability in Chemical-Biological Interactions. 120-125 - Tomas Edvinsson, Gustavo A. Arteca, Christer Elvingson:
Path-Space Ratio as a Molecular Shape Descriptor of Polymer Conformation. 126-133 - Benjamin C. P. Allen, Guy H. Grant, W. Graham Richards:
Calculation of Protein Domain Structural Similarity Using Two-Dimensional Representations. 134-143 - Alexander Golbraikh, Alexander Tropsha:
QSAR Modeling Using Chirality Descriptors Derived from Molecular Topology. 144-154 - Ola Engkvist, Paul Wrede, Ulrich Rester:
Prediction of CNS Activity of Compound Libraries Using Substructure Analysis. 155-160 - Biye Ren:
Atomic-Level-Based AI Topological Descriptors for Structure-Property Correlations. 161-169 - Patrick Bultinck, Ramon Carbó-Dorca:
Molecular Quantum Similarity Matrix Based Clustering of Molecules Using Dendrograms. 170-177 - M. Lawrence Ellzey Jr.:
Finite Group Theory for Large Systems. 1. Symmetry-Adaptation. 178-181 - Jeffrey W. Godden, John R. Furr, Jürgen Bajorath:
Recursive Median Partitioning for Virtual Screening of Large Databases. 182-188 - Les M. Sztandera, Mendel Trachtman, Charles Bock, Janardhan Velga, Ashish Garg:
Soft Computing in the Design of Nontoxic Chemicals. 189-198 - Rosalia Pascual, Marta Mateu, Johann Gasteiger, José I. Borrell, Jordi Teixidó:
Design and Analysis of a Combinatorial Library of HEPT Analogues: Comparison of Selection Methodologies and Inspection of the Actually Covered Chemical Space. 199-207 - Doron Chema, Amiram Goldblum:
The "Nearest Single Neighbor" Method-Finding Families of Conformations within a Sample. 208-217 - Miklos Feher, Jonathan M. Schmidt:
Property Distributions: Differences between Drugs, Natural Products, and Molecules from Combinatorial Chemistry. 218-227 - 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. 228-236 - Robert Jäger, Stefan M. Kast, Jürgen Brickmann:
Parametrization Strategy for the MolFESD Concept: Quantitative Surface Representation of Local Hydrophobicity. 237-247
- Marina Cotta-Ramusino, Romualdo Benigni, Laura Passerini, Alessandro Giuliani:
Looking for an Unambiguous Geometrical Definition of Organic Series from 3-D Molecular Similarity Indices. 248-254 - Lemont B. Kier, Cho-Kung Cheng, Bernard Testa:
Studies of Ligand Diffusion Pathways over a Protein Surface. 255-258 - Assia Kovatcheva, Gerhard Buchbauer, Alexander Golbraikh, Peter Wolschann:
QSAR Modeling of alpha-Campholenic Derivatives with Sandalwood Odor. 259-266
- Yongping Pan, Niu Huang, Sam Cho, Alexander D. MacKerell Jr.:
Consideration of Molecular Weight during Compound Selection in Virtual Target-Based Database Screening. 267-272 - 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. 273-287 - Nathan Brown, Peter Willett, David J. Wilton, Richard A. Lewis:
Generation and Display of Activity-Weighted Chemical Hyperstructures. 288-297 - Tao Peng, Jianfeng Pei, Jiaju Zhou:
3D-QSAR and Receptor Modeling of Tyrosine Kinase Inhibitors with Flexible Atom Receptor Model (FLARM). 298-303 - Gerhard Bringmann, Christian Rummey:
3D QSAR Investigations on Antimalarial Naphthylisoquinoline Alkaloids by Comparative Molecular Similarity Indices Analysis (CoMSIA), Based on Different Alignment Approaches. 304-316 - Alberto Gobbi, Man-Ling Lee:
DISE: Directed Sphere Exclusion. 317-323 - Xuan Hong, Anton J. Hopfinger:
3D-Pharmacophores of Flavonoid Binding at the Benzodiazepine GABAA Receptor Site Using 4D-QSAR Analysis. 324-336
Volume 43, Number 2, March 2003
- Wendy A. Warr:
Sixth International Conference on Chemical Structures. 337
- Valerie J. Gillet, Peter Willett, John Bradshaw:
Similarity Searching Using Reduced Graphs. 338-345 - Edward J. Barker, Eleanor J. Gardiner, Valerie J. Gillet, Paula Kitts, Jeff Morris:
Further Development of Reduced Graphs for Identifying Bioactive Compounds. 346-356 - Jürgen Vogt, Natalja Vogt, Rüdiger Kramer:
Visualization and Substructure Retrieval Tools in the MOGADOC Database (Molecular Gasphase Documentation). 357-361 - Wendy A. Warr:
Evaluation of an Experimental Chemistry Preprint Server. 362-373
- Peter Ertl:
Cheminformatics Analysis of Organic Substituents: Identification of the Most Common Substituents, Calculation of Substituent Properties, and Automatic Identification of Drug-like Bioisosteric Groups. 374-380 - Trudi Wright, Valerie J. Gillet, Darren V. S. Green, Stephen D. Pickett:
Optimizing the Size and Configuration of Combinatorial Libraries. 381-390 - Ansgar Schuffenhauer, Philipp Floersheim, Pierre Acklin, Edgar Jacoby:
Similarity Metrics for Ligands Reflecting the Similarity of the Target Proteins. 391-405 - John D. Holliday, Stephen P. Jelfs, Peter Willett, Peter Gedeck:
Calculation of Intersubstituent Similarity Using R-Group Descriptors. 406-411 - Ruth V. Spriggs, Peter J. Artymiuk, Peter Willett:
Searching for Patterns of Amino Acids in 3D Protein Structures. 412-421 - Patrick Bultinck, Wilfried Langenaeker, Ramon Carbó-Dorca, Jan P. Tollenaere:
Fast Calculation of Quantum Chemical Molecular Descriptors from the Electronegativity Equalization Method. 422-428 - Aixia Yan, Johann Gasteiger:
Prediction of Aqueous Solubility of Organic Compounds Based on a 3D Structure Representation. 429-434 - Naomie Salim, John D. Holliday, Peter Willett:
Combination of Fingerprint-Based Similarity Coefficients Using Data Fusion. 435-442
- Nicholas Rhodes, Peter Willett, Alain Calvet, James B. Dunbar Jr., Christine Humblet:
CLIP: Similarity Searching of 3D Databases Using Clique Detection. 443-448 - Martin Whittle, Peter Willett, Werner Klaffke, Paula van Noort:
Evaluation of Similarity Measures for Searching the Dictionary of Natural Products Database. 449-457 - 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. 458-468 - David J. Wilton, Peter Willett, Kevin Lawson, Graham Mullier:
Comparison of Ranking Methods for Virtual Screening in Lead-Discovery Programs. 469-474
- Dimitris K. Agrafiotis, Huafeng Xu:
A Geodesic Framework for Analyzing Molecular Similarities. 475-484 - Paolo Mazzatorta, Marjan Vracko, Aneta Jezierska, Emilio Benfenati:
Modeling Toxicity by Using Supervised Kohonen Neural Networks. 485-492 - Christoph Steinbeck, Yongquan Han, Stefan Kuhn, Oliver Horlacher, Edgar Luttmann, Egon L. Willighagen:
The Chemistry Development Kit (CDK): An Open-Source Java Library for Chemo- and Bioinformatics. 493-500 - Hua Yuan, Chenzhong Cao:
Topological Indices Based on Vertex, Edge, Ring, and Distance: Application to Various Physicochemical Properties of Diverse Hydrocarbons. 501-512
- Paolo Mazzatorta, Emilio Benfenati, Ciprian-Daniel Neagu, Giuseppina C. Gini:
Tuning Neural and Fuzzy-Neural Networks for Toxicity Modeling. 513-518 - István László, André Rassat:
The Geometric Structure of Deformed Nanotubes and the Topological Coordinates. 519-524 - Weida Tong, Huixiao Hong, Hong Fang, Qian Xie, Roger Perkins:
Decision Forest: Combining the Predictions of Multiple Independent Decision Tree Models. 525-531 - Milan Randic, Alexandru T. Balaban:
On A Four-Dimensional Representation of DNA Primary Sequences. 532-539 - Yuji Takahata, Maria Cristina Andreazza Costa, Anderson Coser Gaudio:
Comparison between Neural Networks (NN) and Principal Component Analysis (PCA): Structure Activity Relationships of 1, 4-Dihydropyridine Calcium Channel Antagonists (Nifedipine Analogues). 540-544 - Errol F. McCoy, Matthew J. Sykes:
Quantum-Mechanical QSAR/QSPR Descriptors from Momentum-Space Wave Functions. 545-553 - Nolan E. Dean, Jeffrey E. Miller, Christopher J. Halkides, Michael Messina:
On the Possibility of Detecting Low Barrier Hydrogen Bonds with Kinetic Measurements. 554-559 - Andrey A. Toropov, T. Wayne Schultz:
Prediction of Aquatic Toxicity: Use of Optimization of Correlation Weights of Local Graph Invariants. 560-567 - David W. Miller:
A Chemical Class-Based Approach to Predictive Model Generation. 568-578 - Douglas M. Hawkins, Subhash C. Basak, Denise R. Mills:
Assessing Model Fit by Cross-Validation. 579-586 - Münevver Köküer, Fionn Murtagh, Norman D. McMillan, Sven Riedel, Brian O'Rourke, Katie Beverly, Andy T. Augousti, Julian Mason:
A Wavelet, Fourier, and PCA Data Analysis Pipeline: Application to Distinguishing Mixtures of Liquids. 587-594 - Michel Deza, Patrick W. Fowler, Mikhail Shtogrin:
Version of Zones and Zigzag Structure in Icosahedral Fullerenes and Icosadeltahedra. 595-599 - Chenzhong Cao, Hua Yuan:
A New Approach of Evaluating Bond Dissociation Energy from Eigenvalue of Bonding Orbital-Connection Matrix for C-C and C-H Bonds in Alkane. 600-608 - István Lukovits, Ante Graovac, Erika Kálmán, György Kaptay, Peter I. Nagy, Sonja Nikolic, Jaroslav Sytchev, Nenad Trinajstic:
Nanotubes: Number of Kekulé Structures and Aromaticity. 609-614 - Zhigang Zhou, Qianhuan Dai, Tong Gu:
A QSAR Model of PAHs Carcinogenesis Based on Thermodynamic Stabilities of Biactive Sites. 615-621
- 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. 622-628 - Scott A. Wildman, Gordon M. Crippen:
Validation of DAPPER for 3D QSAR: Conformational Search and Chirality Metric. 629-636 - Ramón Bosque, Joaquim Sales:
A QSPR Study of O-H Bond Dissociation Energy in Phenols. 637-642 - Chenzhong Cao, Yuanbin Lin:
Correlation between the Glass Transition Temperatures and Repeating Unit Structure for High Molecular Weight Polymers. 643-650
- M. Letizia Barreca, Rosaria Gitto, Silvana Quartarone, Laura De Luca, Giovambattista De Sarro, Alba Chimirri:
Pharmacophore Modeling as an Efficient Tool in the Discovery of Novel Noncompetitive AMPA Receptor Antagonists. 651-655 - Jaroslaw Polanski, Rafal Gieleciak:
The Comparative Molecular Surface Analysis (CoMSA) with Modified Uniformative Variable Elimination-PLS (UVE-PLS) Method: Application to the Steroids Binding the Aromatase Enzyme. 656-666 - Manfred K. Warmuth, Jun Liao, Gunnar Rätsch, Michael Mathieson, Santosh Putta, Christian Lemmen:
Active Learning with Support Vector Machines in the Drug Discovery Process. 667-673 - David T. Manallack, Benjamin G. Tehan, Emanuela Gancia, Brian D. Hudson, Martyn G. Ford, David J. Livingstone, David C. Whitley, Will R. Pitt:
A Consensus Neural Network-Based Technique for Discriminating Soluble and Poorly Soluble Compounds. 674-679 - 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. 680-690 - 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. 691-698 - Scheila Furtado Braga, Douglas Soares Galvão:
A Structure-Activity Study of Taxol, Taxotere, and Derivatives Using the Electronic Indices Methodology (EIM). 699-706
Volume 43, Number 3, May 2003
- Jean-Loup Faulon, Donald P. Visco Jr., Ramdas S. Pophale:
The Signature Molecular Descriptor. 1. Using Extended Valence Sequences in QSAR and QSPR Studies. 707-720 - Jean-Loup Faulon, Carla J. Churchwell, Donald P. Visco Jr.:
The Signature Molecular Descriptor. 2. Enumerating Molecules from Their Extended Valence Sequences. 721-734 - Hsi-Wu Wong, Xuegeng Li, Mark T. Swihart, Linda J. Broadbelt:
Encoding of Polycyclic Si-Containing Molecules for Determining Species Uniqueness in Automated Mechanism Generation. 735-742 - Suresh B. Singh, Richard D. Hull, Eugene M. Fluder:
Text Influenced Molecular Indexing (TIMI): A Literature Database Mining Approach that Handles Text and Chemistry. 743-752 - Feng Yang, Zhen-Dong Wang, Yun-Ping Huang, Xiu-Rong Ding, Pei-jiang Zhou:
Modification of Wiener Index and Its Application. 753-756 - Peter Murray-Rust, Henry S. Rzepa:
Chemical Markup, XML, and the World Wide Web. 4. CML Schema. 757-772 - 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. 773-778 - Christian J. A. Heidorn, Kirsten Rasmussen, Bjørn G. Hansen, Ole Nørager, Remi Allanou, René Seynaeve, Stefan Scheer, Dag Kappes, Roberta Bernasconi:
IUCLID: An Information Management Tool for Existing Chemicals and Biocides. 779-786
- Rudolf Kiralj, Márcia M. C. Ferreira:
On Heteroaromaticity of Nucleobases. Bond Lengths as Multidimensional Phenomena. 787-809 - Miklos Feher, Jonathan M. Schmidt:
Fuzzy Clustering as a Means of Selecting Representative Conformers and Molecular Alignments. 810-818 - John D. Holliday, Naomie Salim, Martin Whittle, Peter Willett:
Analysis and Display of the Size Dependence of Chemical Similarity Coefficients. 819-828 - Robert D. Clark, Julia Kar, Lakshmi B. Akella, Farhad Soltanshahi:
OptDesign: Extending Optimizable k-Dissimilarity Selection to Combinatorial Library Design. 829-836 - Darko Butina, Joelle M. R. Gola:
Modeling Aqueous Solubility. 837-841 - Gunnar Brinkmann, Gilles Caporossi, Pierre Hansen:
A Survey and New Results on Computer Enumeration of Polyhex and Fusene Hydrocarbons. 842-851 - 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. 852-860 - Jan Cz. Dobrowolski, Aleksander P. Mazurek:
Model Carbyne Knots vs Ideal Knots. 861-869 - Li Xing, Robert C. Glen, Robert D. Clark:
Predicting pKa by Molecular Tree Structured Fingerprints and PLS. 870-879 - Grozdana Bogdani, Lajos Jakab:
Pearson-type I Distribution Function for Polydisperse Polymer Systems. Molar Mass Distribution. 880-884 - Su J. Patankar, Peter C. Jurs:
Classification of Inhibitors of Protein Tyrosine Phosphatase 1B Using Molecular Structure Based Descriptors. 885-899 - Huanxiang Liu, Ruisheng Zhang, Feng Luan, Xiaojun Yao, Mancang Liu, Zhide Hu, Bo Tao Fan:
Diagnosing Breast Cancer Based on Support Vector Machines. 900-907 - John W. Raymond, Peter Willett:
Similarity Searching in Databases of Flexible 3D Structures Using Smoothed Bounded Distance Matrices. 908-916 - Gunnar Brinkmann, Patrick W. Fowler, C. Justus:
A Catalogue of Isomerization Transformations of Fullerene Polyhedra. 917-927 - Clarimar José Coelho, Roberto Kawakami Harrop Galvão, Mário César Ugulino de Araújo, Maria Fernanda Pimentel, Edvan Cirino da Silva:
A Linear Semi-infinite Programming Strategy for Constructing Optimal Wavelet Transforms in Multivariate Calibration Problems. 928-933 - Simona Funar-Timofei, Takahiro Suzuki, Joachim A. Paier, Andreas Steinreiber, Kurt Faber, Walter M. F. Fabian:
Quantitative Structure-Activity Relationships for the Enantioselectivity of Oxirane Ring-Opening Catalyzed by Epoxide Hydrolases. 934-940 - A. Michiel van Rhee:
Use of Recursion Forests in the Sequential Screening Process: Consensus Selection by Multiple Recursion Trees. 941-948 - Brian E. Mattioni, Gregory W. Kauffman, Peter C. Jurs, Laura L. Custer, Stephen K. Durham, Greg M. Pearl:
Predicting the Genotoxicity of Secondary and Aromatic Amines Using Data Subsetting To Generate a Model Ensemble. 949-963
- Shu-Shen Liu, Hai-Ling Liu, Chun-Sheng Yin, Lian-Sheng Wang:
VSMP: A Novel Variable Selection and Modeling Method Based on the Prediction. 964-969 - ShiWei Yin, Zhigang Shuai, Yilin Wang:
A Quantitative Structure-Property Relationship Study of the Glass Transition Temperature of OLED Materials. 970-977 - Krzysztof Kaczmarek, Beata Walczak, Sijmen de Jong, Bernard G. M. Vandeginste:
Matching 2D Gel Electrophoresis Images. 978-986
- Wolfgang H. B. Sauer, Matthias K. Schwarz:
Molecular Shape Diversity of Combinatorial Libraries: A Prerequisite for Broad Bioactivity. 987-1003 - Eugene Myshkin, Bingcheng Wang:
Chemometrical Classification of Ephrin Ligands and Eph Kinases Using GRID/