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
• 
  Krzysztof Kaczmarek, Beata Walczak, Sijmen de Jong, Bernard 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
• 
  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. 1151-1157
• 
  Michael P. Barnett:
  Transformation of Harmonics for Molecular Calculations. 1158-1165
• 
  Ana Gallegos Saliner, Lluís Amat, Ramon Carbó-Dorca, T. Wayne Schultz, Mark T. D. Cronin:
  Molecular Quantum Similarity Analysis of Estrogenic Activity. 1166-1176
• 
  Christel A. S. Bergström, Ulf Norinder, Kristina Luthman, Per Artursson:
  Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. 1177-1185
• 
  Huafeng Xu, Sergei Izrailev, Dimitris K. Agrafiotis:
  Conformational Sampling by Self-Organization. 1186-1191
• 
  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. 1192-1199
• 
  Latifa Douali, Didier Villemin, Driss Cherqaoui:
  Neural Networks: Accurate Nonlinear QSAR Model for HEPT Derivatives. 1200-1207
• 
  Patrick Bultinck, Ramon Carbó-Dorca, Christian Van Alsenoy:
  Quality of Approximate Electron Densities and Internal Consistency of Molecular Alignment Algorithms in Molecular Quantum Similarity. 1208-1217
• 
  Ling Xue, Jeffrey W. Godden, Florence L. Stahura, Jürgen Bajorath:
  Profile Scaling Increases the Similarity Search Performance of Molecular Fingerprints Containing Numerical Descriptors and Structural Keys. 1218-1225
• 
  Eduardo J. Delgado, Joel B. Alderete:
  Prediction of Henry's Law Constants of Triazine Derived Herbicides from Quantum Chemical Continuum Solvation Models. 1226-1230
• 
  Jorge Gálvez:
  Prediction of Molecular Volume and Surface of Alkanes by Molecular Topology. 1231-1239

Molecular Modeling

• 
  Ramón Bosque, Joaquim Sales, Elisabeth Bosch, Martí Rosés, María Celia García-Alvarez-Coque, J. R. Torres-Lapasió:
  A QSPR Study of the p Solute Polarity Parameter to Estimate Retention in HPLC. 1240-1247

Biopharmaceutical Chemistry

• 
  Martin G. Grigorov, Hedwig Schlichtherle-Cerny, Michael Affolter, Sunil Kochhar:
  Design of Virtual Libraries of Umami-Tasting Molecules. 1248-1258
• 
  Ilie Fishtik, Ravindra Datta:
  A Stoichiometric Approach to Quantitative Structure-Property Relationships (QSPR). 1259-1268
• 
  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. 1269-1275
• 
  Helen M. McSparron, Martin J. Blythe, Christianna Zygouri, Irini A. Doytchinova, Darren R. Flower:
  JenPep: A Novel Computational Information Resource for Immunobiology and Vaccinology. 1276-1287
• 
  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. 1288-1296
• 
  Craig L. Senese, Anton J. Hopfinger:
  Receptor-Independent 4D-QSAR Analysis of a Set of Norstatine Derived Inhibitors of HIV-1 Protease. 1297-1307
• 
  Roberta Susnow, Steven L. Dixon:
  Use of Robust Classification Techniques for the Prediction of Human Cytochrome P450 2D6 Inhibition. 1308-1315
• 
  Miklos Feher, Eugen Deretey, Samir Roy:
  BHB: A Simple Knowledge-Based Scoring Function to Improve the Efficiency of Database Screening. 1316-1327
• 
  Bahram Hemmateenejad, Morteza Akhond, Ramin Miri, Mojtaba Shamsipur:
  Genetic Algorithm Applied to the Selection of Factors in Principal Component-Artificial Neural Networks: Application to QSAR Study of Calcium Channel Antagonist Activity of 1, 4-Dihydropyridines (Nifedipine Analogous). 1328-1334

Errata

• 
  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). 1335-1336

Volume 43, Number 5, September 2003

Chemical Information

• 
  Feng Yang, Zhen-Dong Wang, Yun-Ping Huang, Pei-jiang Zhou:
  Modification of the Wiener Index. 2. 1337-1341
• 
  Georgios V. Gkoutos, Henry S. Rzepa, Richard M. Clark, Osei Adjei, Harpal Johal:
  Chemical Machine Vision: Automated Extraction of Chemical Metadata from Raster Images. 1342-1355

Chemical Computation

• 
  Philip N. Judson, Jonathan D. Vessey:
  A Comprehensive Approach to Argumentation. 1356-1363
• 
  Philip N. Judson, Carol A. Marchant, Jonathan D. Vessey:
  Using Argumentation for Absolute Reasoning about the Potential Toxicity of Chemicals. 1364-1370
• 
  William G. Button, Philip N. Judson, Anthony Long, Jonathan D. Vessey:
  Using Absolute and Relative Reasoning in the Prediction of the Potential Metabolism of Xenobiotics. 1371-1377
• 
  Irene Luque Ruiz, Gonzalo Cerruela García, Miguel Ángel Gómez-Nieto:
  Computer-Assisted Learning Using a Dialogue System for Virtual Teacher-Student Communication. 1378-1389
• 
  Masamoto Arakawa, Kiyoshi Hasegawa, Kimito Funatsu:
  Novel Alignment Method of Small Molecules Using the Hopfield Neural Network. 1390-1395
• 
  Masamoto Arakawa, Kiyoshi Hasegawa, Kimito Funatsu:
  Application of the Novel Molecular Alignment Method Using the Hopfield Neural Network to 3D-QSAR. 1396-1402
• 
  Jorge F. Magallanes, Jure Zupan, Darío Gomez, Silvia L. Reich, Laura Dawidowski, Neva Groselj:
  The Mean Angular Distance Among Objects and Its Relationships with Kohonen Artificial Neural Networks. 1403-1411
• 
  Suwipa Saen-oon, Supa Hannongbua, Peter Wolschann:
  Structural Flexibility of Non-Nucleoside HIV-1 Reverse Transcriptase Inhibitor: 9-Cl TIBO as Explained by Potential Energy Surface and ¹³C and ¹H NMR Calculations, Based on ab initio and Density Functional Study. 1412-1422
• 
  David T. Stanton:
  On the Physical Interpretation of QSAR Models. 1423-1433
• 
  Andrey A. Korytko, Klaus-Peter Schulz, Mark S. Madison, Morton E. Munk:
  HOUDINI: A New Approach to Computer-Based Structure Generation. 1434-1446
• 
  Klaus-Peter Schulz, Andrey A. Korytko, Morton E. Munk:
  Applications of a HOUDINI-Based Structure Elucidation System. 1447-1456
• 
  Jarmo Huuskonen:
  Prediction of Soil Sorption Coefficient of a Diverse Set of Organic Chemicals From Molecular Structure. 1457-1462
• 
  Jun Feng, Laura Lurati, Haojun Ouyang, Tracy Robinson, Yuanyuan Wang, Shenglan Yuan, S. Stanley Young:
  Predictive Toxicology: Benchmarking Molecular Descriptors and Statistical Methods. 1463-1470
• 
  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. 1471-1480
• 
  M. Michael Gromiha:
  Importance of Native-State Topology for Determining the Folding Rate of Two-State Proteins. 1481-1485
• 
  Marko Golicnik, Jure Stojan:
  Generalized Theoretical and Practical Treatment of the Kinetics of an Enzyme-Catalyzed Reaction in the Presence of an Enzyme Equimolar Irreversible Inhibitor. 1486-1493
• 
  Jerry Ray Dias:
  Disjoint Molecular Orbitals in Nonalternant Conjugated Diradical Hydrocarbons. 1494-1501

Molecular Modeling

• 
  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. 1502-1512
• 
  Boris Johnson-Restrepo, Leonardo Pacheco-Londoño, Jesús Olivero-Verbel:
  Molecular Parameters Responsible for the Melting Point of 1, 2, 3-Diazaborine Compounds. 1513-1519
• 
  Michele Seeber, Pier Giuseppe De Benedetti, Francesca Fanelli:
  Molecular Dynamics Simulations of the Ligand-Induced Chemical Information Transfer in the 5-HT_1A Receptor. 1520-1531

Biopharmaceutical Chemistry

• 
  Branimir Bertosa, Biserka Kojic-Prodic, Rebecca C. Wade, Michael Ramek, Stavroula Piperaki, Anna Tsantili-Kakoulidou, Sanja Tomic:
  A New Approach To Predict the Biological Activity of Molecules Based on Similarity of Their Interaction Fields and the logP and logD Values: Application to Auxins. 1532-1541
• 
  Fabio Zuccotto:
  Pharmacophore Features Distributions in Different Classes of Compounds. 1542-1552
• 
  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. 1553-1562
• 
  Julius Sipilä, Alan M. Hood, Michael W. H. Coughtrie, Jyrki Taskinen:
  CoMFA Modeling of Enzyme Kinetics: K_m Values for Sulfation of Diverse Phenolic Substrates by Human Catecholamine Sulfotransferase SULT1A3. 1563-1569
• 
  Taesung Moon, Jin-Soo Song, Jin Kak Lee, Chang No Yoon:
  QSAR Analysis of SH2-Binding Phosphopeptides: Using Interaction Energies and Cross-Correlation Coefficients. 1570-1575
• 
  Csaba Hetényi, Uko Maran, Mati Karelson:
  A Comprehensive Docking Study on the Selectivity of Binding of Aromatic Compounds to Proteins. 1576-1583
• 
  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. 1584-1590
• 
  Dahua Pan, Yufeng J. Tseng, Anton J. Hopfinger:
  Quantitative Structure-Based Design: Formalism and Application of Receptor-Dependent RD-4D-QSAR Analysis to a Set of Glucose Analogue Inhibitors of Glycogen Phosphorylase. 1591-1607
• 
  Thomas P. Stockfisch:
  Partially Unified Multiple Property Recursive Partitioning (PUMP-RP): A New Method for Predicting and Understanding Drug Selectivity. 1608-1613
• 
  Shashidhar N. Rao, Thomas P. Stockfisch:
  Partially Unified Multiple Property Recursive Partitioning (PUMP-RP) Analyses of Cyclooxygenase (COX) Inhibitors. 1614-1622
• 
  Santosh Putta, John Eksterowicz, Christian Lemmen, Robert V. Stanton:
  A Novel Subshape Molecular Descriptor. 1623-1635
• 
  Yulia V. Borodina, A. Sadym, Dmitrii Filimonov, V. Blinova, Alexander V. Dmitriev, Vladimir Poroikov:
  Predicting Biotransformation Potential from Molecular Structure. 1636-1646
• 
  Corwin Hansch, Alka Kurup:
  QSAR of Chemical Polarizability and Nerve Toxicity. 2. 1647-1651
• 
  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. 1652-1667
• 
  Jian Shen:
  HAD: An Automated Database Tool for Analyzing Screening Hits in Drug Discovery. 1668-1672
• 
  Steven M. Muskal, Sanjiv Kumar Jha, M. Phani Kishore, Prashant Tyagi:
  A Simple and Readily Integratable Approach to Toxicity Prediction. 1673-1678
• 
  Shijin Ren:
  Modeling the Toxicity of Aromatic Compounds to Tetrahymena pyriformis: The Response Surface Methodology with Nonlinear Methods. 1679-1687
• 
  Miguel Murcia-Soler, Facundo Pérez-Giménez, Francisco J. García-March, M. Teresa Salabert-Salvador, Wladimiro Díaz Villanueva, María José Castro Bleda:
  Drugs and Nondrugs: An Effective Discrimination with Topological Methods and Artificial Neural Networks. 1688-1702
• 
  Vitaly P. Solov'ev, Alexandre Varnek:
  Anti-HIV Activity of HEPT, TIBO, and Cyclic Urea Derivatives: Structure-Property Studies, Focused Combinatorial Library Generation, and Hits Selection Using Substructural Molecular Fragments Method. 1703-1719

Book Reviews

• 
  Anselm H. C. Horn:
  Essentials of Computational Chemistry, Theories and Models By Christopher J. Cramer. Wiley 2002, ISBN 0-471-48551-9. 1720-1720
• 
  Ivan Gutman:
  QSPR/QSAR Studies by Molecular Descriptors By Mircea V. Diudea. Nova Science Publishers 2001, ISBN 1-5672-859-0. 1720-1721
• 
  Robert E. Buntrock:
  Library Handbook for Organic Chemists By Andrew Poss. Chemical Publishing 2000, ISBN 0-8206-0361-9. 1721-1722
• 
  Douglas J. Klein:
  Applied Finite Group Actions By Adalbert Kerber. Springer-Verlag 1999, ISBN 35-4065-9412. 1722-1723

Errata

• 
  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)]. 1724-1724

Volume 43, Number 6, November 2003

Chemical Information

• 
  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. 43(6): 1725-1732 (2003)
• 
  Christoph Steinbeck, Stefan Krause, Stefan Kuhn:
  NMRShiftDB-Constructing a Free Chemical Information System with Open-Source Components. 1733-1739
• 
  Peter Røgen, Robert Sinclair:
  Computing a New Family of Shape Descriptors for Protein Structures. 1740-1747
• 
  Zheng Rong Yang, Kuo-Chen Chou:
  Mining Biological Data Using Self-Organizing Map. 1748-1753

Chemical Computation

• 
  Jaroslaw Polanski, Rafal Gieleciak, Miroslaw Wyszomirski:
  Comparative Molecular Surface Analysis (CoMSA) for Modeling Dye-Fiber Affinities of the Azo and Anthraquinone Dyes. 1754-1762
• 
  M. Lawrence Ellzey Jr., Dino Villagran:
  Finite Group Theory for Large Systems. 2. Generating Relations and Irreducible Representations for the Icosahedral Point Group, _h. 1763-1770
• 
  Rainer Brüggemann, Gerhard Welzl, Kristina Voigt:
  Order Theoretical Tools for the Evaluation of Complex Regional Pollution Patterns. 1771-1779
• 
  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. 1780-1793
• 
  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. 1. The QSPR Correlation of Solvation Free Energies of Single Solutes in Series of Solvents. 1794-1805
• 
  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. 1806-1814
• 
  V. Kozic, L. C. Lipus:
  Magnetic Water Treatment for a Less Tenacious Scale. 1815-1819
• 
  Scott A. McMillan, Ned C. Haubein, Randall Q. Snurr, Linda J. Broadbelt:
  Ab Initio Stochastic Optimization of Conformational and Many-Body Degrees of Freedom. 1820-1828
• 
  Rozália Vanyúr, Károly Héberger, Judit Jakus:
  Prediction of Anti-HIV-1 Activity of a Series of Tetrapyrrole Molecules. 1829-1836
• 
  Gunnar Brinkmann, Patrick W. Fowler:
  A Catalogue of Growth Transformations of Fullerene Polyhedra. 1837-1843
• 
  Danko Milosevic, Danica Batinic, Pasko Konjevoda, Nenad Blau, Nikola Stambuk, Ljiljana Nizic, Kristina Vrljicak, Danko Batinic:
  Analysis of Calcium, Oxalate, and Citrate Interaction in Idiopathic Calcium Urolithiasis in Children. 1844-1847
• 
  Yuan H. Zhao, Michael H. Abraham, Andreas M. Zissimos:
  Determination of McGowan Volumes for Ions and Correlation with van der Waals Volumes. 1848-1854
• 
  Peter Lind, Tatiana Maltseva:
  Support Vector Machines for the Estimation of Aqueous Solubility. 1855-1859
• 
  Elena V. Konstantinova, Maxim V. Vidyuk:
  Discriminating Tests of Information and Topological Indices. Animals and Trees. 1860-1871
• 
  Wenbin Liu, Lin Gao, Xiangrong Liu, Shudong Wang, Jin Xu:
  Solving the 3-SAT Problem Based on DNA Computing. 1872-1875
• 
  Chen Jiang, Yougui Li, Qingshan Tian, Tianpa You:
  QSAR Study of Catalytic Asymmetric Reactions with Topological Indices. 1876-1881
• 
  Evgeny Byvatov, Uli Fechner, Jens Sadowski, Gisbert Schneider:
  Comparison of Support Vector Machine and Artificial Neural Network Systems for Drug/Nondrug Classification. 1882-1889
• 
  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. 1890-1905
• 
  Jeffrey J. Sutherland, Lee A. O'Brien, Donald F. Weaver:
  Spline-Fitting with a Genetic Algorithm: A Method for Developing Classification Structure-Activity Relationships. 1906-1915
• 
  S. Stanley Young, Marcia Wang, Fei Gu:
  Design of Diverse and Focused Combinatorial Libraries Using an Alternating Algorithm. 1916-1921
• 
  Dusanka Janezic, Matej Praprotnik:
  Molecular Dynamics Integration Time Step Dependence of the Split Integration Symplectic Method on System Density. 1922-1927
• 
  Eduardo J. Delgado, Joel B. Alderete, Gonzalo A. Jaña:
  A Simple QSPR Model for Predicting Soil Sorption Coefficients of Polar and Nonpolar Organic Compounds from Molecular Formula. 1928-1932
• 
  Huafeng Xu, Dimitris K. Agrafiotis:
  Nearest Neighbor Search in General Metric Spaces Using a Tree Data Structure with a Simple Heuristic. 1933-1941
• 
  Gordon G. Cash:
  Immanants and Immanantal Polynomials of Chemical Graphs. 1942-1946
• 
  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. 1947-1958
• 
  Yiyu Cheng, Minjun Chen, William J. Welsh:
  Fractal Fingerprinting of Chromatographic Profiles Based on Wavelet Analysis and Its Application To Characterize the Quality Grade of Medicinal Herbs. 1959-1965
• 
  Cyril Ruckebusch, Ludovic Duponchel, Bernard Sombret, Jean-Pierre Huvenne, Javier Saurina:
  Time-Resolved Step-Scan FT-IR Spectroscopy: Focus on Multivariate Curve Resolution. 1966-1973
• 
  Arja Asikainen, Juhani Ruuskanen, Kari Tuppurainen:
  Spectroscopic QSAR Methods and Self-Organizing Molecular Field Analysis for Relating Molecular Structure and Estrogenic Activity. 1974-1981
• 
  Michael K. Gilson, Hillary S. R. Gilson, Michael J. Potter:
  Fast Assignment of Accurate Partial Atomic Charges: An Electronegativity Equalization Method that Accounts for Alternate Resonance Forms. 1982-1997
• 
  Chunsheng Yang, Chongli Zhong:
  Modified Connectivity Indices and Their Application to QSPR Study. 1998-2004
• 
  Yong Feng, Lei Liu, Jin-Ti Wang, Hao Huang, Qing-Xiang Guo:
  Assessment of Experimental Bond Dissociation Energies Using Composite ab Initio Methods and Evaluation of the Performances of Density Functional Methods in the Calculation of Bond Dissociation Energies. 2005-2013
• 
  Wenbin Liu, Shudong Wang, Lin Gao, Fengyue Zhang, Jin Xu:
  DNA Sequence Design Based on Template Strategy. 2014-2018
• 
  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. 2019-2024
• 
  Pieter M. Kroonenberg, William J. Dunn, J. J. F. Commandeur:
  Consensus Molecular Alignment Based on Generalized Procrustes Analysis. 2025-2032
• 
  Xavier Gironés, Ramon Carbó-Dorca, Robert Ponec:
  Molecular Basis of LFER. Modeling of the Electronic Substituent Effect Using Fragment Quantum Self-Similarity Measures. 2033-2038
• 
  Artem Cherkasov:
  Inductive Electronegativity Scale. Iterative Calculation of Inductive Partial Charges. 2039-2047
• 
  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. 2048-2056
• 
  Ludovic Duponchel, Waiss Elmi-Rayaleh, Cyril Ruckebusch, Jean-Pierre Huvenne:
  Multivariate Curve Resolution Methods in Imaging Spectroscopy: Influence of Extraction Methods and Instrumental Perturbations. 2057-2067
• 
  Kerby Shedden, Julie Brumer, Young Tae Chang, Gustavo R. Rosania:
  Chemoinformatic Analysis of a Supertargeted Combinatorial Library of Styryl Molecules. 2068-2080

Molecular Modeling

• 
  Jaroslaw Polanski, Andrzej Bak:
  Modeling Steric and Electronic Effects in 3D- and 4D-QSAR Schemes: Predicting Benzoic pK_a Values and Steroid CBG Binding Affinities. 2081-2092

Biopharmaceutical Chemistry

• 
  Viera Lukacova, Stefan Balaz:
  Multimode Ligand Binding in Receptor Site Modeling: Implementation in CoMFA. 2093-2105
• 
  Shijin Ren, Hyunjoong Kim:
  Comparative Assessment of Multiresponse Regression Methods for Predicting the Mechanisms of Toxic Action of Phenols. 2106-2110
• 
  Nathan R. McElroy, E. D. Thompson, Peter C. Jurs:
  Classification of Diverse Organic Compounds That Induce Chromosomal Aberrations in Chinese Hamster Cells. 2111-2119
• 
  L. Mark Hall, Lowell H. Hall, Lemont B. Kier:
  Modeling Drug Albumin Binding Affinity with E-State Topological Structure Representation. 2120-2128
• 
  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. 2129-2136
• 
  Tingjun Hou, Xiaojie Xu:
  ADME Evaluation in Drug Discovery. 3. Modeling Blood-Brain Barrier Partitioning Using Simple Molecular Descriptors. 2137-2152
• 
  Karsten H. Siegmund, Ulrich E. Steiner, Clemens Richert:
  ChipCheck-A Program Predicting Total Hybridization Equilibria for DNA Binding to Small Oligonucleotide Microarrays. 2153-2162
• 
  J. Kevin Lanctôt, Santosh Putta, Christian Lemmen, Jonathan Greene:
  Using Ensembles to Classify Compounds for Drug Discovery. 2163-2169
• 
  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. 2170-2179
• 
  Craig L. Senese, Anton J. Hopfinger:
  A Simple Clustering Technique To Improve QSAR Model Selection and Predictivity: Application to a Receptor Independent 4D-QSAR Analysis of Cyclic Urea Derived Inhibitors of HIV-1 Protease. 2180-2193

Computer Software Reviews

• 
  Muthukumarasamy Karthikeyan:
  PharmTree 2.1. 2194-2195
• 
  Robert E. Buntrock:
  The Chemical Thesaurus 3.1. 2196-2197
• 
  Loren D. Mendelsohn:
  Houben-Weyl and Science of Synthesis, Web Versions. 2198-2199