Journal of Chemical Information and Computer Sciences, Volume 39

Volume 39, Number 1, January 1999

Papers from the ACS Symposium on Chemical Diversity, Dallas, 1998

• 
  Denis M. Bayada, Hans Hamersma, Vincent J. van Geerestein:
  Molecular Diversity and Representativity in Chemical Databases. 1-10
• 
  David T. Stanton:
  Evaluation and Use of BCUT Descriptors in QSAR and QSPR Studies. 11-20
• 
  David T. Stanton, Timothy W. Morris, Siddhartha Roychoudhury, Christian N. Parker:
  Application of Nearest-Neighbor and Cluster Analyses in Pharmaceutical Lead Discovery. 21-27
• 
  Robert S. Pearlman, Karl M. Smith:
  Metric Validation and the Receptor-Relevant Subspace Concept. 28-35
• 
  Dora Schnur:
  Design and Diversity Analysis of Large Combinatorial Libraries Using Cell-Based Methods. 36-45
• 
  Catherine M. Murray, Stephen J. Cato:
  Design of Libraries To Explore Receptor Sites. 46-50
• 
  Dimitris K. Agrafiotis, Victor S. Lobanov:
  An Efficient Implementation of Distance-Based Diversity Measures Based on k-d Trees. 51-58
• 
  Matevz Pompe, Marjana Novic:
  Prediction of Gas-Chromatographic Retention Indices Using Topological Descriptors. 59-67
• 
  Aljosa Vrancic, Kresimir Rupnik, Leo Klasinc, Sean P. McGlynn:
  Time-Resolved Profiles in Modulated Polarization Spectroscopy. 68-76
• 
  Janez Zerovnik:
  Szeged Index of Symmetric Graphs. 77-80

Chemical Information

• 
  Steven M. Bachrach, Anatoli Krassavine, Darin C. Burleigh:
  End-User Customized Chemistry Journal Articles. 81-85
• 
  Xinjian Yan, Jiaju Zhou, Zhihong Xu:
  Concept Design of Computer-Aided Study on Traditional Chinese Drugs. 86-89

Chemical Computation

• 
  Ernesto Estrada:
  Generalized Spectral Moments of the Iterated Line Graphs Sequence. A Novel Approach to QSPR Studies. 90-95
• 
  R. W. Kaziro:
  Mathematica-Assisted Learning in Physical Chemistry. 96-103
• 
  Lionello Pogliani:
  Modeling Properties with Higher-Level Molecular Connectivity Descriptors. 104-111
• 
  Kiyoshi Hasegawa, Toshiro Kimura, Kimito Funatsu:
  GA Strategy for Variable Selection in QSAR Studies: Application of GA-Based Region Selection to a 3D-QSAR Study of Acetylcholinesterase Inhibitors. 112-120
• 
  Bono Lui, Nenad Trinajstic:
  Multivariate Regression Outperforms Several Robust Architectures of Neural Networks in QSAR Modeling. 121-132
• 
  Lei Liu, Qing-Xiang Guo:
  Wavelet Neural Network and Its Application to the Inclusion of -Cyclodextrin with Benzene Derivatives. 133-138
• 
  Biye Ren:
  A New Topological Index for QSPR of Alkanes. 139-143
• 
  Jerry Ray Dias:
  The Most Stable Class of Benzenoid Hydrocarbons and Their Topological Characteristics - Total Resonant Sextet Benzenoids Revisited. 144-150
• 
  Shinsaku Fujita:
  Benzene Derivatives with Achiral and Chiral Substituents and Relevant Derivatives Derived from D6h Skeletons. Symmetry-Itemized Enumeration and Symmetry Characterization by the Unit-Subduced Cycle Index Approach. 151-163
• 
  Hua Gao, Christopher I. Williams, Paul Labute, Jürgen Bajorath:
  Binary Quantitative Structure-Activity Relationship (QSAR) Analysis of Estrogen Receptor Ligands. 164-168

Molecular Modeling

• 
  Valerie J. Gillet, Peter Willett, John Bradshaw, Darren V. S. Green:
  Selecting Combinatorial Libraries to Optimize Diversity and Physical Properties. 169-177

Book Reviews

• 
  Gordon G. Cash:
  Molecular Modeling on the PC By Matthew F. Schlecht. Wiley-VCH: New York, 1998, xviii + 763 pp, ISBN 0-471-18567-1. 178-178
• 
  Matthew Clark:
  Chemical Librarianship: Challenges and Opportunities Edited by Arleen N. Somerville. Haworth Press, Inc.: New York, 1997, 228pp. ISBN 0-7890-0388-0. 178

Volume 39, Number 2, March 1999

This issue contains papers given at the First INDO

• 
  Subhash C. Basak, George W. A. Milne, Milan Randic, Dilip K. Sinha:
  First Indo-U.S. Workshop on Mathematical Chemistry with Applications in Molecular Design and Hazard Assessment of Chemicals. 179-179
• 
  R. B. King:
  Chemical Structure and Superconductivity. 180-191
• 
  Haruo Hosoya, Machiko Gotoh, Miyuki Murakami, Shigeko Ikeda:
  Topological Index and Thermodynamic Properties, 5. How Can We Explain the Topological Dependency of Thermodynamic Properties of Alkanes with the Topology of Graphs? 192-196
• 
  Jerry Ray Dias:
  Directed toward the Development of a Unified Structure Theory of Polycyclic Conjugated Hydrocarbons: The Aufbau Principle in Structure/Similarity Studies. 197-203
• 
  Tanaji T. Talele, Vithal M. Kulkarni:
  Three-Dimensional Quantitative Structure-Activity Relationship (QSAR) and Receptor Mapping of Cytochrome P-45014DM Inhibiting Azole Antifungal Agents1. 204-210
• 
  Rainer Brüggemann, Hans-Georg Bartel:
  A Theoretical Concept To Rank Environmentally Significant Chemicals. 211-217
• 
  Lalji Dixit, T. S. R. Prasada Rao:
  Heats of Adsorption of Hydrocarbons on Zeolite Surfaces: A Mathematical Approach. 218-223
• 
  Paul G. Mezey:
  Holographic Electron Density Shape Theorem and Its Role in Drug Design and Toxicological Risk Assessment. 224-230
• 
  John C. Dearden, Taravat Ghafourian:
  Hydrogen Bonding Parameters for QSAR: Comparison of Indicator Variables, Hydrogen Bond Counts, Molecular Orbital and Other Parameters. 231-235
• 
  Frank R. Burden, David A. Winkler:
  New QSAR Methods Applied to Structure-Activity Mapping and Combinatorial Chemistry. 236-242
• 
  Chandan Raychaudhury, Ashesh Nandy:
  Indexing Scheme and Similarity Measures for Macromolecular Sequences. 243-247
• 
  Chandan Raychaudhury, Asok Banerjee, Partha Bag, Syamal Roy:
  Topological Shape and Size of Peptides: Identification of Potential Allele Specific Helper T Cell Antigenic Sites. 248-254
• 
  Subhash C. Basak, Brian D. Gute, Shibnath Ghatak:
  Prediction of Complement-Inhibitory Activity of Benzamidines Using Topological and Geometric Parameters. 255-260
• 
  Milan Randic, Subhash C. Basak:
  Optimal Molecular Descriptors Based on Weighted Path Numbers. 261-266
• 
  T. Thakuria, M. L. Das, P. K. Bhattacharyya, Chitrani Medhi:
  Proton Induced Structural Reorganization of a Few Carbonyl Molecules in the Ground and Excited States. 267-271
• 
  Sunil Gupta, Manjit Singh, A. K. Madan:
  Superpendentic Index: A Novel Topological Descriptor for Predicting Biological Activity. 272-277

Chemical Information

• 
  Victor David:
  Estimation of the Information Content in Ultraviolet-Visible Molecular Absorption Spectrometry. 278-280
• 
  Faiz A. Parkar, Don Parkin:
  Comparison of Beilstein CrossFirePlusReactions and the Selective Reaction Databases under ISIS. 281-288

Chemical Computation

• 
  Svetlana Markovic, Ivan Gutman:
  Spectral Moments of the Edge Adjacency Matrix in Molecular Graphs. Benzenoid Hydrocarbons. 289-293
• 
  M. D. Barratt, J. J. Langowski:
  Validation and Subsequent Development of the Derek Skin Sensitization Rulebase by Analysis of the BgVV List of Contact Allergens. 294-298
• 
  Zheng Ouyang, Shengang Yuan, Josef Brandt, Chongzhi Zheng:
  An Effective Topological Symmetry Perception and Unique Numbering Algorithm. 299-303
• 
  T. Wayne Schultz, Mark T. D. Cronin:
  Response-Surface Analyses for Toxicity to Tetrahymena pyriformis: Reactive Carbonyl-Containing Aliphatic Chemicals. 304-309
• 
  Timea Gérczei, Bence Asbóth, Gábor Náray-Szabó:
  Conservative Electrostatic Potential Patterns at Enzyme Active Sites: The Anion-Cation-Anion Triad. 310-315
• 
  Koji Satoh, Kimito Funatsu:
  A Novel Approach to Retrosynthetic Analysis Using Knowledge Bases Derived from Reaction Databases. 316-325
• 
  Lemont B. Kier, Chao-Kun Cheng, Bernard Testa:
  A Cellular Automata Model of the Percolation Process. 326-332
• 
  David Robert, Lluís Amat, Ramon Carbó-Dorca:
  Three-Dimensional Quantitative Structure-Activity Relationships from Tuned Molecular Quantum Similarity Measures: Prediction of the Corticosteroid-Binding Globulin Binding Affinity for a Steroid Family. 333-344

Molecular Modeling

• 
  Chris L. Waller, Mary P. Bradley:
  Development and Validation of a Novel Variable Selection Technique with Application to Multidimensional Quantitative Structure-Activity Relationship Studies. 345-355
• 
  Jonathan D. Gough, Lowell H. Hall:
  Modeling Antileukemic Activity of Carboquinones with Electrotopological State and Chi Indices. 356-361
• 
  Cyril Daveu, Ronan Bureau, Isabelle Baglin, Hervé Prunier, Jean-Charles Lancelot, Sylvain Rault:
  Definition of a Pharmacophore for Partial Agonists of Serotonin 5-HT3 Receptors. 362-369
• 
  Alexander A. Moskovsky, Alexander V. Nemukhin:
  Modeling the Solvation Sites in Rare-Gas Matrices with the Simulated Annealing Monte Carlo Technique. 370-375
• 
  Thomas R. Cundari, Jun Deng:
  PM3(tm) Analysis of Transition-Metal Complexes. 376-381
• 
  Kui Zhang, Alice Chung-Phillips:
  A Computational Study of Intramolecular Proton Transfer in Gaseous Protonated Glycine. 382-395
• 
  Juan M. Luco:
  Prediction of the Brain-Blood Distribution of a Large Set of Drugs from Structurally Derived Descriptors Using Partial Least-Squares (PLS) Modeling. 396-404
• 
  Vellarkad N. Viswanadhan, Arup K. Ghose, U. Chandra Singh, John J. Wendoloski:
  Prediction of Solvation Free Energies of Small Organic Molecules: Additive-Constitutive Models Based on Molecular Fingerprints and Atomic Constants. 405-412
• 
  R. Terreux, D. Cabrol-Bass, V. Peytou, R. Condom, R. Guedj:
  Modeling of the Interaction between New Ethidium Derivatives and TAR RNA of HIV-1. 413-419

Computer Software Reviews

• 
  Elizabeth J. Brown:
  Fillers, Extenders, and Diluents Electronic Handbook. 420
• 
  Stephen R. Heller:
  OmniPage Pro 9.0 for Windows. 421

Book Reviews

• 
  Adele Hoskin:
  Patent Strategy for Researchers and Research Managers By H. Jackson Knight. John Wiley & Sons: Chichester, New York, 1996, 166pp, 0-471-96095-0. 422
• 
  Bruce Slutsky:
  A Practical Guide to Combinatorial Chemistry Edited by Anthony W. Czarnik and Sheila H. DeWitt. ACS Professional Reference Book. American Chemical Society: Washington, DC, 1997, 450 pp, ISBN 0-8412-3485-x. 422
• 
  Bruce Slutsky:
  Combinatorial Chemistry and Molecular Diversity in Drug Discovery Edited by Eric M. Gordon and James F. Kerwin, Jr.. Wiley-Liss: New York, 1998, 516 pp, ISBN 0-47-15518-7. 422

Volume 39, Number 3, May 1999

Papers from the Symposium Patent Searching as the Millenium Nears, held in Dallas, March 30, 1998

• 
  Stephen R. Adams:
  Developments in Patents Documentation in Europe during the Last Decade. 423-431
• 
  Carol Herzberg:
  Creating Customized Shared Databases of Patent Information Using Lotus Notes. 432-438
• 
  Elvin L. Hoel:
  Crossfile Searching with QPAT-US Using WordBasic Macro Tools. 439-447
• 
  Nancy Lambert:
  Patents on the Internet versus Patents Online: A Snapshot in Time. 448-452
• 
  Edlyn S. Simmons:
  Relevance Ranking in Patent Databases. Is It Relevant?. 453-462

Chemical Information

• 
  John W. Raymond, Tony N. Rogers:
  Molecular Structure Disassembly Program (MOSDAP): A Chemical Information Model To Automate Structure-Based Physical Property Estimation. 463-474
• 
  M. Leonor Contreras, G. M. Trevisiol, José Alvarez, G. Arias, Roberto Rozas:
  Exhaustive Generation of Organic Isomers. 5. Unsaturated Optical and Geometrical Stereoisomers and a New CIP Subrule. 475-482
• 
  Alan P. Tonge, Henry S. Rzepa, Hiroshi Yoshida:
  Authentication of Internet-Based Distributed Computing Resources in Chemistry. 483-490

Chemical Computation

• 
  John Tetteh, Takahiro Suzuki, Ed Metcalfe, Sian Howells:
  Quantitative Structure-Property Relationships for the Estimation of Boiling Point and Flash Point Using a Radial Basis Function Neural Network. 491-507
• 
  Gregory A. Bakken, Peter C. Jurs:
  Prediction of Methyl Radical Addition Rate Constants from Molecular Structure. 508-514
• 
  Ovidiu Ivanciuc, Teodora Ivanciuc, Petru A. Filip, Daniel Cabrol-Bass:
  Estimation of the Liquid Viscosity of Organic Compounds with a Quantitative Structure-Property Model. 515-524
• 
  Andrea Zaliani, Emanuela Gancia:
  MS-WHIM Scores for Amino Acids: A New 3D-Description for Peptide QSAR and QSPR Studies. 525-533
• 
  Douglas J. Klein, Ivan Gutman:
  Wiener-Number-Related Sequences. 534-536
• 
  Dea-Sik Hong, Soo Gyeong Cho:
  Ab Initio Study of Chlorosilanes: Dipole Moments and Charge Distributions. 537-542
• 
  Mirba Romero, Morella Sánchez, Anibal Sierraalta, Luis Rincón, Fernando Ruette:
  Simulation Techniques in Parametric Hamiltonians. 543-549
• 
  Gustavo A. Arteca:
  Path-Integral Calculation of the Mean Number of Overcrossings in an Entangled Polymer Network. 550-557
• 
  Romualdo Benigni, Laura Passerini, David J. Livingstone, Mark A. Johnson, Alessandro Giuliani:
  Infrared Spectra Information and Their Correlation with QSAR Descriptors. 558-562
• 
  István Lukovits:
  Isomer Generation: Syntactic Rules for Detection of Isomorphism. 563-568
• 
  Malcolm J. McGregor, Steven M. Muskal:
  Pharmacophore Fingerprinting. 1. Application to QSAR and Focused Library Design. 569-574
• 
  Romualdo Benigni, Grazia Gallo, Fabrizio Giorgi, Alessandro Giuliani:
  On the Equivalence Between Different Descriptions of Molecules: Value for Computational Approaches. 575-578
• 
  Igor Novak:
  Numerical Study of Tetrahedral Bond Angles. 579-581

Molecular Modeling

• 
  Alan H. Lipkus:
  Mining a Large Database for Peptidomimetic Ring Structures Using a Topological Index. 582-586
• 
  Daniel A. Liotard, Andrew Holder:
  An Implementation of Configuration Interaction in a General Purpose Semiempirical Context. 587-593
• 
  Daniel D. Robinson, Paul D. Lyne, W. Graham Richards:
  Alignment of 3D-Structures by the Method of 2D-Projections. 594-600
• 
  Su Hwan Son, Cheol Kyu Han, Soon Kil Ahn, Jeong Hyeok Yoon, Kyoung Tai No:
  Development of Three-Dimensional Descriptors Represented by Tensors: Free Energy of Hydration Density Tensor. 601-609
• 
  Bono Lui, Nenad Trinajstic, Sulev Sild, Mati Karelson, Alan R. Katritzky:
  A New Efficient Approach for Variable Selection Based on Multiregression: Prediction of Gas Chromatographic Retention Times and Response Factors. 610-621
• 
  Thy-Hou Lin, Jia-Jiunn Lin, Yung-Feng Huang, Jin-Hwang Liu:
  Clustering Peptide Structures through Identification of Commonly Exposed Groups. 622-629

Correspondence

• 
  Bo Tao Fan, Annick Panaye, Jean-Pierre Doucet:
  Comment on "Isomorphism, Automorphism Partitioning, and Canonical Labeling Can Be Solved in Polynomial-Time for Molecular Graphs". 630-631

Computer Software Reviews

• 
  Stephen R. Heller:
  Symantec Norton AntiVirus 5.0 for Windows. 632-632
• 
  Stephen R. Heller:
  Norton 2000 Version 1.0 for Windows. 633-633
• 
  Robert E. Buntrock:
  Chemical Manufacturers Electronic Directory of Trade Name Products 1997 Edition on CD-ROM. 634-634

Volume 39, Number 4, July 1999

Chemical Information

• 
  Matthew Clark:
  Synthetic Chemical Literature. 635-637

Chemical Computation

• 
  Drago Cvetkovi, Patrick W. Fowler:
  A Group-Theoretical Bound for the Number of Main Eigenvalues of a Graph. 638-641
• 
  Gustavo A. Arteca, Orlando Tapia:
  Characterization of Fold Diversity among Proteins with the Same Number of Amino Acid Residues. 642-649
• 
  Yenamandra S. Prabhakar:
  Analysis of Tetrahedral Carbon in QSAR Studies. A Case Study Using 3-Hydroxy-3-methylglutaryl-Coenzyme A Reductase Inhibitors. 650-653
• 
  Svetlana Markovic:
  Tenth Spectral Moment for Molecular Graphs of Phenylenes. 654-658
• 
  Igor I. Strokov, Konstantin S. Lebedev:
  Computer Aided Method for Chemical Structure Elucidation Using Spectral Databases and 13C NMR Correlation Tables. 659-665
• 
  Dmitrii Filimonov, Vladimir Poroikov, Yulia V. Borodina, Tatyana Gloriozova:
  Chemical Similarity Assessment through Multilevel Neighborhoods of Atoms: Definition and Comparison with the Other Descriptors. 666-670
• 
  Hiroko Satoh, Sachiko Itono, Kimito Funatsu, Keiko Takano, Tadashi Nakata:
  A Novel Method for Characterization of Three-Dimensional Reaction Fields Based on Electrostatic and Steric Interactions toward the Goal of Quantitative Analysis and Understanding of Organic Reactions. 671-678
• 
  Andrey A. Dobrynin, Ivan Gutman:
  The Average Wiener Index of Trees and Chemical Trees. 679-683
• 
  Alan R. Katritzky, Tarmo Tamm, Yilin Wang, Sulev Sild, Mati Karelson:
  QSPR Treatment of Solvent Scales. 684-691
• 
  Alan R. Katritzky, Tarmo Tamm, Yilin Wang, Mati Karelson:
  A Unified Treatment of Solvent Properties. 692-698
• 
  Ling Xue, Jeffrey W. Godden, Hua Gao, Jürgen Bajorath:
  Identification of a Preferred Set of Molecular Descriptors for Compound Classification Based on Principal Component Analysis. 699-704
• 
  Martin Cernohorský, Sofiane Kettou, Jaroslav Koca:
  VADER: New Software for Exploring Interconversions on Potential Energy Surfaces. 705-712
• 
  Bernhard Seebass, Ernö Pretsch:
  Automated Compatibility Tests of the Molecular Formulas or Structures of Organic Compounds with Their Mass Spectra. 713-717
• 
  Hang Su, Zhi-Hong Che, Jian-Min Wu, Rong Li:
  Classification Mapping and Its Application on Chemical Systems. 718-727
• 
  Julian M. Ivanov, Gerrit Schüürmann:
  Simple Algorithms for Determining the Molecular Symmetry. 728-737

Molecular Modeling

• 
  Weifan Zheng, Sung Jin Cho, Chris L. Waller, Alexander Tropsha:
  Rational Combinatorial Library Design. 3. Simulated Annealing Guided Evaluation (SAGE) of Molecular Diversity: A Novel Computational Tool for Universal Library Design and Database Mining. 738-746
• 
  Darko Butina:
  Unsupervised Data Base Clustering Based on Daylight's Fingerprint and Tanimoto Similarity: A Fast and Automated Way To Cluster Small and Large Data Sets. 747-750
• 
  John B. O. Mitchell, Alexander Alex, Michael Snarey:
  SATIS: Atom Typing from Chemical Connectivity. 751-757
• 
  Alexandru T. Balaban, Denise R. Mills, Subhash C. Basak:
  Correlation between Structure and Normal Boiling Points of Acyclic Carbonyl Compounds. 758-764

Computer Software Reviews

• 
  Stephen R. Heller:
  QuickBooks 99. 765-765
• 
  Carmen Nitsche:
  Active Library on Corrosion 2.0. 766-768

Volume 39, Number 5, September 1999

Chemical Computation

• 
  Alexandru T. Balaban, Subhash C. Basak, Denise R. Mills:
  Normal Boiling Points of 1, -Alkanedinitriles: The Highest Increment in a Homologous Series. 769-774
• 
  Tingjun Hou, Junmei Wang, N. Liao, Xiaojie Xu:
  Applications of Genetic Algorithms on the Structure-Activity Relationship Analysis of Some Cinnamamides. 775-781
• 
  Cheng-de Lin, Gui-qing Fan:
  Algorithms for the Count of Linearly Independent and Minimal Conjugated Circuits in Benzenoid Hydrocarbons. 782-787
• 
  Gerta Rücker, Christoph Rücker:
  On Topological Indices, Boiling Points, and Cycloalkanes. 788-802
• 
  Laimutis Bytautas, Douglas J. Klein:
  Alkane Isomer Combinatorics: Stereostructure Enumeration and Graph-Invariant and Molecular-Property Distributions. 803-818
• 
  Takashi Nakayama, Koichi Tanaka, Yuko Nishimoto:
  Computer-Assisted Thermal Analysis System Founded on Case-Based Reasoning. 819-832
• 
  Gordon G. Cash:
  A Simple Program for Computing Characteristic Polynomials with Mathematica. 833-834
• 
  James A. Platts, Darko Butina, Michael H. Abraham, Anne Hersey:
  Estimation of Molecular Linear Free Energy Relation Descriptors Using a Group Contribution Approach. 835-845
• 
  Richard G. A. Bone, Michael A. Firth, Richard A. Sykes:
  SMILES Extensions for Pattern Matching and Molecular Transformations: Applications in Chemoinformatics. 846-860
• 
  Roberta Bursi, Thuy Dao, Theo van Wijk, Marcel de Gooyer, Edwin Kellenbach, Paul Verwer:
  Comparative Spectra Analysis (CoSA): Spectra as Three-Dimensional Molecular Descriptors for the Prediction of Biological Activities. 861-867
• 
  Scott A. Wildman, Gordon M. Crippen:
  Prediction of Physicochemical Parameters by Atomic Contributions. 868-873
• 
  Chunsheng Cai, Peter de B. Harrington:
  Wavelet Transform Preprocessing for Temperature Constrained Cascade Correlation Neural Networks. 874-880
• 
  Ling Xue, Jeffrey W. Godden, Jürgen Bajorath:
  Database Searching for Compounds with Similar Biological Activity Using Short Binary Bit String Representations of Molecules. 881-886
• 
  Xin Chen, Andrew Rusinko III, Alexander Tropsha, S. Stanley Young:
  Automated Pharmacophore Identification for Large Chemical Data Sets1. 887-896

Molecular Modeling

• 
  Mike Hann, Brian Hudson, Xiao Lewell, Rob Lifely, Luke Miller, Nigel Ramsden:
  Strategic Pooling of Compounds for High-Throughput Screening. 897-902

Volume 39, Number 6, November 1999

Chemical Information

• 
  Shinsaku Fujita, Nobuya Tanaka:
  XyM Notation for Electronic Communication of Organic Chemical Structures. 903-914
• 
  Shinsaku Fujita:
  XyM Markup Language (XyMML) for Electronic Communication of Chemical Documents Containing Structural Formulas and Reaction Schemes. 915-927
• 
  Peter Murray-Rust, Henry S. Rzepa:
  Chemical Markup, XML, and the Worldwide Web. 1. Basic Principles. 928-942
• 
  J. Brecher:
  Name=Struct: A Practical Approach to the Sorry State of Real-Life Chemical Nomenclature. 943-950

Chemical Computation

• 
  Shushen Liu, Hailing Liu, Zhining Xia, Chenzhong Cao, Zhiliang Li:
  Molecular Distance-Edge Vector (): An Extension from Alkanes to Alcohols. 951-957
• 
  Tanaji T. Talele, Santosh S. Kulkarni, Vithal M. Kulkarni:
  Development of Pharmacophore Alignment Models as Input for Comparative Molecular Field Analysis of a Diverse Set of Azole Antifungal Agents. 958-966
• 
  Dragan Amic, Dusanka Davidovic-Amic, Drago Beslo, Bono Lucic, Nenad Trinajstic:
  Prediction of pK Values, Half-Lives, and Electronic Spectra of Flavylium Salts from Molecular Structure. 967-973
• 
  Eric S. Goll, Peter C. Jurs:
  Prediction of the Normal Boiling Points of Organic Compounds from Molecular Structures with a Computational Neural Network Model. 974-983
• 
  Gilles Caporossi, Drago Cvetkovi, Ivan Gutman, Pierre Hansen:
  Variable Neighborhood Search for Extremal Graphs. 2. Finding Graphs with Extremal Energy. 984-996
• 
  Ovanes G. Mekenyan, Dimitar Dimitrov, Nina Nikolova, Stoyan Karabunarliev:
  Conformational Coverage by a Genetic Algorithm. 997-1016
• 
  Andrew Rusinko III, Mark W. Farmen, Christophe G. Lambert, Paul L. Brown, S. Stanley Young:
  Analysis of a Large Structure/Biological Activity Data Set Using Recursive Partitioning. 1017-1026
• 
  Ludmila Dolmatova, Valery Tchistiakov, Cyril Ruckebusch, Nathalie Dupuy, Jean-Pierre Huvenne, Pierre Legrand:
  Hierarchical Neural Network Modeling for Infrared Spectra Interpretation of Modified Starches. 1027-1036
• 
  Ernesto Estrada, Lissette Rodríguez:
  Edge-Connectivity Indices in QSPR/QSAR Studies, 1. Comparison to Other Topological Indices in QSPR Studies. 1037-1041
• 
  Ernesto Estrada:
  Edge-Connectivity Indices in QSPR/QSAR Studies, 2. Accounting for Long-Range Bond Contributions. 1042-1048
• 
  Chuanhao Wan, Peter de B. Harrington:
  Self-Configuring Radial Basis Function Neural Networks for Chemical Pattern Recognition. 1049-1056
• 
  Artem Cherkasov, Mats Jonsson:
  Substituent Effects on Thermochemical Properties of C-, N-, O-, and S-Centered Radicals. Physical Interpretation of Substituent Effects. 1057-1063
• 
  Gregory A. Bakken, Peter C. Jurs:
  Prediction of Hydroxyl Radical Rate Constants from Molecular Structure. 1064-1075
• 
  Giuseppina C. Gini, Marco Lorenzini, Emilio Benfenati, Paola Grasso, Maurizio Bruschi:
  Predictive Carcinogenicity: A Model for Aromatic Compounds, with Nitrogen-Containing Substituents, Based on Molecular Descriptors Using an Artificial Neural Network. 1076-1080
• 
  Eric S. Goll, Peter C. Jurs:
  Prediction of Vapor Pressures of Hydrocarbons and Halohydrocarbons from Molecular Structure with a Computational Neural Network Model. 1081-1089
• 
  Rama K. Mishra, Ying-Ting Lin, Shyi-Long Lee:
  Quantum Chemical AM1 Treatment of the Circumscribing Algorithm: Fullerene Growth Mechanism. 1090-1093
• 
  Rosana Vendrame, R. S. Braga, Y. Takahata, D. S. Galvão:
  Structure-Activity Relationship Studies of Carcinogenic Activity of Polycyclic Aromatic Hydrocarbons Using Calculated Molecular Descriptors with Principal Component Analysis and Neural Network Methods. 1094-1104
• 
  Chenzhong Cao, Shusheng Liu, Zhiliang Li:
  On Molecular Polarizability: 2. Relationship to the Boiling Point of Alkanes and Alcohols. 1105-1111
• 
  Luwei Zhao, Ping Li, Samuel H. Yalkowsky:
  Predicting the Entropy of Boiling for Organic Compounds. 1112-1116
• 
  Paulina Mata:
  The CIP System Again: Respecting Hierarchies Is Always a Must. 1117-1118
• 
  Mircea Braban, Iuliana Pop, Xavier Willard, Dragos Horvath:
  Reactivity Prediction Models Applied to the Selection of Novel Candidate Building Blocks for High-Throughput Organic Synthesis of Combinatorial Libraries. 1119-1127

Molecular Modeling

• 
  Santosh S. Kulkarni, Vithal M. Kulkarni:
  Structure Based Prediction of Binding Affinity of Human Immunodeficiency Virus-1 Protease Inhibitors. 1128-1140
• 
  Prabha Venkatarangan, Anton J. Hopfinger:
  Prediction of Ligand-Receptor Binding Free Energy by 4D-QSAR Analysis: Application to a Set of Glucose Analogue Inhibitors of Glycogen Phosphorylase. 1141-1150
• 
  Anton J. Hopfinger, Andrea Reaka, Prabha Venkatarangan, José S. Duca, Shen Wang:
  Construction of a Virtual High Throughput Screen by 4D-QSAR Analysis: Application to a Combinatorial Library of Glucose Inhibitors of Glycogen Phosphorylase b. 1151-1160
• 
  Andrew R. Leach, John Bradshaw, Darren V. S. Green, Michael M. Hann, John J. Delany III:
  Implementation of a System for Reagent Selection and Library Enumeration, Profiling, and Design. 1161-1172
• 
  Jiansuo Wang, Luhua Lai, Youqi Tang:
  Structural Features of Toxic Chemicals for Specific Toxicity. 1173-1189
• 
  Marina Cocchi, Pier Giuseppe De Benedetti, Renato Seeber, Lorenzo Tassi, Alessandro Ulrici:
  Development of Quantitative Structure-Property Relationships Using Calculated Descriptors for the Prediction of the Physicochemical Properties (nD, , bp, , ) of a Series of Organic Solvents. 1190-1203
• 
  David B. Terry, Jessica L. Bader, Michael Messina:
  Simulated Annealing Search Algorithm for the Determination of Activation Energies and Arrhenius Prefactors from Limited Experimental Kinetic Data. 1204-1210
• 
  Hans Matter, Thorsten Pötter:
  Comparing 3D Pharmacophore Triplets and 2D Fingerprints for Selecting Diverse Compound Subsets. 1211-1225

Correspondence

• 
  J. Brecher:
  Comment on "Exhaustive Generation of Organic Isomers, 5. Unsaturated Optical and Geometrical Stereoisomers and a New CIP Subrule". 1226-1227
• 
  M. Leonor Contreras, G. M. Trevisiol, José Alvarez, G. Arias, Roberto Rozas:
  Response to the Comment on "Exhaustive Generation of Organic Isomers. 5. Unsaturated Optical and Geometrical Stereoisomers and a New CIP Subrule". 1228-1229
• 
  Sunil Gupta, Manjit Singh, A. K. Madan:
  Superpendentic Index: A Novel Topological Descriptor for Predicting Biological Activity [J. Chem. Inf. Comput. Sci 39, 272-277 (1999)]. 1230-1230