Journal of Chemical Information and Computer Sciences, Volume 43

Volume 43, Number 1, January 2003

Chemical Information

• 
  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

Chemical Computation

• 
  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

Molecular Modeling

• 
  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

Biopharmaceutical Chemistry

• 
  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

Chemical Information

• 
  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

Chemical Computation

• 
  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

Biopharmaceutical Chemistry

• 
  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

Chemical Information

• 
  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

Chemical Computation

• 
  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

Molecular Modeling

• 
  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

Biopharmaceutical Chemistry

• 
  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

Chemical Information

• 
  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

Chemical Computation

• 
  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 pK_a 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

Molecular Modeling

• 
  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
• 
  K. Kaczmarek, Beata Walczak, S. de Jong, B. G. M. Vandeginste:
  Matching 2D Gel Electrophoresis Images. 978-986

Biopharmaceutical Chemistry

• 
  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/CPCA Approach. 1004-1010
• 
  Xiaoqin Xia, Michael J. Wise:
  DiMSim: A Discrete-Event Simulator of Metabolic Networks. 1011-1019
• 
  Jonas Boström, Markus Böhm, Klaus Gundertofte, Gerhard Klebe:
  A 3D QSAR Study on a Set of Dopamine D₄ Receptor Antagonists. 1020-1027
• 
  Jeffrey J. Sutherland, Donald F. Weaver:
  Development of Quantitative Structure-Activity Relationships and Classification Models for Anticonvulsant Activity of Hydantoin Analogues. 1028-1036
• 
  Robert P. Sheridan:
  Finding Multiactivity Substructures by Mining Databases of Drug-Like Compounds. 1037-1050
• 
  Bo Kyeng Hou, Lawrence P. Wackett, Lynda B. M. Ellis:
  Microbial Pathway Prediction: A Functional Group Approach. 1051-1057
• 
  Tingjun Hou, Xiaojie Xu:
  ADME Evaluation in Drug Discovery. 2. Prediction of Partition Coefficient by Atom-Additive Approach Based on Atom-Weighted Solvent Accessible Surface Areas. 1058-1067
• 
  Yiyu Cheng, Minjun Chen, Weida Tong:
  An Approach to Comparative Analysis of Chromatographic Fingerprints for Assuring the Quality of Botanical Drugs. 1068-1076
• 
  Jörg K. Wegner, Andreas Zell:
  Prediction of Aqueous Solubility and Partition Coefficient Optimized by a Genetic Algorithm Based Descriptor Selection Method. 1077-1084

Volume 43, Number 4, July 2003

Chemical Computation

• 
  Gil Benkö, Christoph Flamm, Peter F. Stadler:
  A Graph-Based Toy Model of Chemistry. 1085-1093
• 
  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. 1094-1102
• 
  Subhash C. Basak, Krishnan Balasubramanian, Brian D. Gute, Denise R. Mills, Anna Gorczynska, Szczepan Roszak:
  Prediction of Cellular Toxicity of Halocarbons from Computed Chemodescriptors: A Hierarchical QSAR Approach. 1103-1109
• 
  István Lukovits, Nenad Trinajstic:
  Atomic Walk Counts of Negative Order. 1110-1114
• 
  Gerta Rücker, Christoph Rücker:
  Walking Backward: Walk Counts of Negative Order. 1115-1120
• 
  Biye Ren:
  Atom-Type-Based AI Topological Descriptors: Application in Structure-Boiling Point Correlations of Oxo Organic Compounds. 1121-1131
• 
  Qingzhang Lü, Jian-Hui Jiang, Ru-Qin Yu, Guo-Li Shen:
  A Genetic Algorithm Based on Prepotency Evolution Using Chaotic Initiation Used for Network Training. 1132-1137
• 
  Bo Liao, Tian-Ming Wang:
  General Combinatorics of RNA Hairpins and Cloverleaves. 1138-1142
• 
  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. 1143-1150
•