Volume 38, Number 1 January 1998

• 
  Cao Chenzhong, Li Zhiliang: Molecular Polarizability. 1. Relationship to Water Solubility of Alkanes and Alcohols. 1-7
• 
  Marina S. Molchanova, Nikolai S. Zefirov: Irredundant Generation of Isomeric Molecular Structures with Some Known Fragments. 8-22
• 
  Ernesto Estrada: Spectral Moments of the Edge Adjacency Matrix in Molecular Graphs. 3. Molecules Containing Cycles. 23-27
• 
  Alan R. Katritzky, Victor S. Lobanov, Mati Karelson: Normal Boiling Points for Organic Compounds: Correlation and Prediction by a Quantitative Structure-Property Relationship. 28-41
• 
  Sonja Nikolic, Nenad Trinajstic, Ivo Baucic: Comparison between the Vertex- and Edge-Connectivity Indices for Benzenoid Hydrocarbons. 42-46
• 
  Frank R. Burden: Holographic Neural Networks as Nonlinear Discriminants for Chemical Applications. 47-53
• 
  Seymour B. Elk: The Distinction between Terminology versus Orismology and Its Application to Mathematical Chemistry. 54-57
• 
  Gordon G. Cash: A Simple Means of Computing the Kekulé Structure Count for Toroidal Polyhex Fullerenes. 58-61
• 
  Onn Chan, Ivan Gutman, Tao-Kai Lam, Russell Merris: Algebraic Connections between Topological Indices. 62-65
• 
  Edward C. Kirby, P. Pollak: How To Enumerate the Connectional Isomers of a Toroidal Polyhex Fullerene. 66-70
• 
  Ting Wang, Jiaju Zhou: 3DFS: A New 3D Flexible Searching System for Use in Drug Design. 71-77
• 
  Gilles Klopman: The MultiCASE Program II. Baseline Activity Identification Algorithm (BAIA). 78-81
• 
  Dana Lincoln Roth: Merck Index-12th Edition on CD-ROM-for the Macintosh. 82-83

Volume 38, Number 2 March 1998

• 
  John L. Schultz, Edward S. Wilks: Dendritic and Star Polymers: Classification, Nomenclature, Structure Representation, and Registration in the DuPont SCION Database. 85-99
• 
  Michel Carabedian, Jacques-Emile Dubois: Large Virtual Enhancement of a 13C NMR Database. A Structural Crowning Extrapolation Method Enabling Spectral Data Transfer. 100-107
• 
  P. E. John, Roger B. Mallion, Ivan Gutman: An Algorithm for Counting Spanning Trees in Labeled Molecular Graphs Homeomorphic to Cata-Condensed Systems. 108-112
• 
  Rama K. Mishra, Swarna M. Patra: Numerical Determination of the Kekulé Structure Count of Some Symmetrical Polycyclic Aromatic Hydrocarbons and Their Relationship with -Electronic Energy (A Computational Approach). 113-124
• 
  István Lukovits: An All-Path Version of the Wiener Index. 125-129
• 
  Lionello Pogliani: Pattern Recognition and Alternative Physical Chemistry Methodologies. 130-143
• 
  S. D. Pickett, C. Luttmann, V. Guerin, A. Laoui, E. James: DIVSEL and COMPLIB - Strategies for the Design and Comparison of Combinatorial Libraries using Pharmacophoric Descriptors. 144-150
• 
  Ron Wehrens, Ernö Pretsch, Lutgarde M. C. Buydens: Quality Criteria of Genetic Algorithms for Structure Optimization. 151-157
• 
  Terry S. Carlton: Correlation of Boiling Points with Molecular Structure for Chlorofluoroethanes. 158-164
• 
  Valerie J. Gillet, Peter Willett, John Bradshaw: Identification of Biological Activity Profiles Using Substructural Analysis and Genetic Algorithms. 165-179
• 
  R. B. King: Negative Curvature Surfaces in Chemical Structures. 180-188
• 
  Leming M. Shi, Yi Fan, Timothy G. Myers, Patrick M. O'Connor, Kenneth D. Paull, Stephen H. Friend, John N. Weinstein: Mining the NCI Anticancer Drug Discovery Databases: Genetic Function Approximation for the QSAR Study of Anticancer Ellipticine Analogues. 189-199
• 
  Brooke E. Mitchell, Peter C. Jurs: Prediction of Infinite Dilution Activity Coefficients of Organic Compounds in Aqueous Solution from Molecular Structure. 200-209
• 
  Hiroko Satoh, Oliver Sacher, Tadashi Nakata, Lingran Chen, Johann Gasteiger, Kimito Funatsu: Classification of Organic Reactions: Similarity of Reactions Based on Changes in the Electronic Features of Oxygen Atoms at the Reaction Sites1. 210-219
• 
  Sandra Handschuh, Markus Wagener, Johann Gasteiger: Superposition of Three-Dimensional Chemical Structures Allowing for Conformational Flexibility by a Hybrid Method. 220-232
• 
  DongXiang Liu, HuaLiang Jiang, KaiXian Chen, RuYun Ji: A New Approach to Design Virtual Combinatorial Library with Genetic Algorithm Based on 3D Grid Property. 233-242
• 
  Hongming Chen, Jiaju Zhou, Guirong Xie: PARM: A Genetic Evolved Algorithm To Predict Bioactivity. 243-250
• 
  Weifan Zheng, Sung Jin Cho, Alexander Tropsha: Rational Combinatorial Library Design. 1. Focus-2D: A New Approach to the Design of Targeted Combinatorial Chemical Libraries. 251-258
• 
  Sung Jin Cho, Weifan Zheng, Alexander Tropsha: Rational Combinatorial Library Design. 2. Rational Design of Targeted Combinatorial Peptide Libraries Using Chemical Similarity Probe and the Inverse QSAR Approaches. 259-268
• 
  Adolf Miklavc: Solvation Free Energies of Small Amines: An Interpretation Thereof and Its General Significance. 269-270
• 
  Lemont B. Kier, Chao-Kun Cheng, Michael Tute, Paul G. Seybold: A Cellular Automata Model of Acid Dissociation. 271-275
• 
  Toshiro Kimura, Kiyoshi Hasegawa, Kimito Funatsu: GA Strategy for Variable Selection in QSAR Studies: GA-Based Region Selection for CoMFA Modeling. 276-282
• 
  Paul D. T. Huibers, Alan R. Katritzky: Correlation of the Aqueous Solubility of Hydrocarbons and Halogenated Hydrocarbons with Molecular Structure. 283-292
• 
  Alan R. Katritzky, Lan Mu, Mati Karelson: Relationships of Critical Temperatures to Calculated Molecular Properties. 293-299
• 
  Alan R. Katritzky, Sulev Sild, Victor S. Lobanov, Mati Karelson: Quantitative Structure-Property Relationship (QSPR) Correlation of Glass Transition Temperatures of High Molecular Weight Polymers. 300-304
• 
  Charles H. Reynolds, Ross Druker, Lori B. Pfahler: Lead Discovery Using Stochastic Cluster Analysis (SCA): A New Method for Clustering Structurally Similar Compounds. 305-312
• 
  Gyula Tasi, Fujio Mizukami: Analysis of Permanent Electric Dipole Moments of Aliphatic Hydrocarbon Molecules. 2. DFT Results. 313-316
• 
  Nikhil Nair, Jonathan M. Goodman: Genetic Algorithms in Conformational Analysis. 317-320
• 
  Cikui Liang, David A. Gallagher: QSPR Prediction of Vapor Pressure from Solely Theoretically-Derived Descriptors. 321-324
• 
  Thierry Langer, Rémy D. Hoffmann: On the Use of Chemical Function-Based Alignments as Input for 3D-QSAR. 325-330

Volume 38, Number 3 May 1998

• 
  Serge S. Tratch, Nikolai S. Zefirov: Systematic Search for New Types of Chemical Interconversions: Mathematical Models and Some Applications. 331-348
• 
  Serge S. Tratch, Nikolai S. Zefirov: A Hierarchical Classification Scheme for Chemical Reactions. 349-366
• 
  Krishnan Balasubramanian, Subhash C. Basak: Characterization of Isospectral Graphs Using Graph Invariants and Derived Orthogonal Parameters. 367-373
• 
  Milan Kunz, Zdenek Rádl: Distributions of Distances in Information Strings. 374-378
• 
  Darren R. Flower: On the Properties of Bit String-Based Measures of Chemical Similarity. 379-386
• 
  Shushen Liu, Chenzhong Cao, Zhiliang Li: Approach to Estimation and Prediction for Normal Boiling Point (NBP) of Alkanes Based on a Novel Molecular Distance-Edge (MDE) Vector. 387-394
• 
  Ovidiu Ivanciuc, Teodora Ivanciuc, Alexandru T. Balaban: Design of Topological Indices. Part 10.1 Parameters Based on Electronegativity and Covalent Radius for the Computation of Molecular Graph Descriptors for Heteroatom-Containing Molecules. 395-401
• 
  Krishna K. Agarwal: An Algorithm for Computing the Automorphism Group of Organic Structures with Stereochemistry and a Measure of its Efficiency. 402-404
• 
  Andrey A. Dobrynin: New Congruence Relations for the Wiener Index of Cata-Condensed Benzenoid Graphs. 405-409
• 
  Konstantin S. Lebedev, Daniel Cabrol-Bass: New Computer Aided Methods for Revealing Structural Features of Unknown Compounds Using Low Resolution Mass Spectra. 410-419
• 
  Kurt Varmuza, Plamen N. Penchev, Heinz Scsibrany: Maximum Common Substructures of Organic Compounds Exhibiting Similar Infrared Spectra. 420-427
• 
  Ernesto Estrada, Nicolais Guevara, Ivan Gutman: Extension of Edge Connectivity Index. Relationships to Line Graph Indices and QSPR Applications. 428-431
• 
  Jean-Loup Faulon: Isomorphism, Automorphism Partitioning, and Canonical Labeling Can Be Solved in Polynomial-Time for Molecular Graphs. 432-444
• 
  Ramón García-Domenech, Jesús Vicente de Julián-Ortiz: Antimicrobial Activity Characterization in a Heterogeneous Group of Compounds. 445-449
• 
  Jarmo Huuskonen, Marja Salo, Jyrki Taskinen: Aqueous Solubility Prediction of Drugs Based on Molecular Topology and Neural Network Modeling. 450-456
• 
  X. Z. Wang, B. H. Chen: Clustering of Infrared Spectra of Lubricating Base Oils Using Adaptive Resonance Theory. 457-462
• 
  Gunnar Brinkmann, Patrick W. Fowler: Spiral Coding of Leapfrog Polyhedra. 463-468
• 
  David Robert, Ramon Carbó-Dorca: A Formal Comparison between Molecular Quantum Similarity Measures and Indices. 469-475
• 
  Ferdinando Taddei: The Rotational Barriers of Groups Containing Silicon in Substituted Benzenes. A Theoretical Approach to the Silicon Substituent Effect. 476-482
• 
  Christopher J. Barden, Marc K. Boysworth, Frank A. Palocsay: Neural Network Correction of PM3-Predicted Infrared Spectra. 483-488
• 
  Brooke E. Mitchell, Peter C. Jurs: Prediction of Aqueous Solubility of Organic Compounds from Molecular Structure. 489-496
• 
  Paul R. Menard, Richard A. Lewis, Jonathan S. Mason: Rational Screening Set Design and Compound Selection: Cascaded Clustering. 497-505
• 
  Mark Froimowitz, Clifford George: Conformational Analysis and a Crystal Structure of Bupropion, an Antidepressant with Dopamine Reuptake Blocking Activity. 506-510
• 
  Xiao Qing Lewell, Duncan B. Judd, Stephen P. Watson, Michael M. Hann: RECAP-Retrosynthetic Combinatorial Analysis Procedure: A Powerful New Technique for Identifying Privileged Molecular Fragments with Useful Applications in Combinatorial Chemistry. 511-522
• 
  Thomas R. Cundari, L. C. Saunders: Modeling Lanthanide Coordination Complexes. Comparison of Semiempirical and Classical Methods. 523-528

Volumber 38, Number 4 July 1998

• 
  Paul A. D. de Maine: High-Speed Management of the National Compound Registry. 529-543
• 
  Nick Kemp, Michael F. Lynch: Extraction of Information from the Text of Chemical Patents. 1. Identification of Specific Chemical Names. 544-551
• 
  G. Scarponi, C. Turetta, G. Capodaglio, G. Toscano, C. Barbante, I. Moret, P. Cescon: Chemometric Studies in the Lagoon of Venice, Italy. 1. The Environmental Quality of Water and Sediment Matrices. 552-562
• 
  Milan Randic, Sherif El-Basil, Sonja Nikolic, Nenad Trinajstic: Clar Polynomials of Large Benzenoid Systems. 563-574
• 
  Davor Juretic, Ana Lucin: The Preference Functions Method for Predicting Protein Helical Turns with Membrane Propensity. 575-585
• 
  Arthur F. Duprat, T. Huynh, Gérard Dreyfus: Toward a Principled Methodology for Neural Network Design and Performance Evaluation in QSAR. Application to the Prediction of LogP. 586-594
• 
  Daren Krebsbach, Herbert L. Gelernter, Scott McN. Sieburth: Distributed Heuristic Synthesis Search. 595-604
• 
  Jorge F. Magallanes, Cristina Vazquez: Automatic Classification of Steels by Processing Energy-Dispersive X-ray Spectra with Artificial Neural Networks. 605-609
• 
  Gilles Caporossi, Pierre Hansen: Enumeration of Polyhex Hydrocarbons to h = 21. 610-619
• 
  David Robert, Ramon Carbó-Dorca: Analyzing the Triple Density Molecular Quantum Similarity Measures with the INDSCAL Model. 620-623
• 
  Lluís Amat, David Robert, Emili Besalú, Ramon Carbó-Dorca: Molecular Quantum Similarity Measures Tuned 3D QSAR: An Antitumoral Family Validation Study. 624-631
• 
  Gyula Tasi, Fujio Mizukami: Scaled Effective One-Electron Method Based on G2 Theory: Results for Aliphatic Alkane Molecules. 632-638
• 
  Brian E. Turner, Chandra L. Costello, Peter C. Jurs: Prediction of Critical Temperatures and Pressures of Industrially Important Organic Compounds from Molecular Structure. 639-645
• 
  Danko Milosevic, Danica Batinic, Nenad Blau, Pasko Konjevoda, Nikola Stambuk, Ana Votava-Raic, Vesna Barbaric, Ksenija Fumic, Vlatko Rumenjak, Ana Stavljenic-Rukavina, Ljiljana Nizic, Kristina Vrljicak: Determination of Urine Saturation with Computer Program Equil 2 As a Method for Estimation of the Risk of Urolithiasis. 646-650
• 
  Vasyl V. Kovalishyn, Igor V. Tetko, Alexander I. Luik, Vladyslav V. Kholodovych, Alessandro E. P. Villa, David J. Livingstone: Neural Network Studies. 3. Variable Selection in the Cascade-Correlation Learning Architecture. 651-659
• 
  Igor V. Tetko, Alessandro E. P. Villa, Tatyana I. Aksenova, Walter L. Zielinski, James Brower, Elizabeth R. Collantes, William J. Welsh: Application of a Pruning Algorithm To Optimize Artificial Neural Networks for Pharmaceutical Fingerprinting. 660-668
• 
  Weida Tong, David R. Lowis, Roger Perkins, Yu Chen, William J. Welsh, Dean W. Goddette, Trevor W. Heritage, Daniel M. Sheehan: Evaluation of Quantitative Structure-Activity Relationship Methods for Large-Scale Prediction of Chemicals Binding to the Estrogen Receptor. 669-677
• 
  Manish Kumar Shukla, P. C. Mishra: Excited-State Molecular Electric Properties of Some Biologically Important Purines, Pyrimidines, and Azines: An ab Initio Study. 678-684
• 
  Wing Yiu Choy, Bryan C. Sanctuary: Using Genetic Algorithms with a Priori Knowledge for Quantitative NMR Signal Analysis. 685-690
• 
  Guido Sello: Similarity Measures: Is It Possible To Compare Dissimilar Structures? 691-701
• 
  Guillermo Moyna, Randy J. Zauhar, Howard J. Williams, Ronald J. Nachman, A. I. Scott: Comparison of Ring Current Methods for Use in Molecular Modeling Refinement of NMR Derived Three-Dimensional Structures. 702-709
• 
  Gerta Rücker, Christoph Rücker: Symmetry-Aided Computation of the Detour Matrix and the Detour Index. 710-714
• 
  István Lukovits, Wolfgang Linert: Polarity-Numbers of Cycle-Containing Structures. 715-719
• 
  Alan R. Katritzky, Yilin Wang, Sulev Sild, Tarmo Tamm, Mati Karelson: QSPR Studies on Vapor Pressure, Aqueous Solubility, and the Prediction of Water-Air Partition Coefficients. 720-725
• 
  Matthew D. Wessel, Peter C. Jurs, John W. Tolan, Steven M. Muskal: Prediction of Human Intestinal Absorption of Drug Compounds from Molecular Structure. 726-735
• 
  Michal Kutý, Jirí Damborský, Martin Prokop, Jaroslav Koca: A Molecular Modeling Study of the Catalytic Mechanism of Haloalkane Dehalogenase. 2. Quantum Chemical Study of Complete Reaction Mechanism. 736-741
• 
  Nathalie Evrard-Todeschi, Josyane Gharbi-Benarous, Valéry Larue, Jean-Pierre Girault: Predictive Study by Molecular Modeling To Promote Specific Probes of Glutamate Receptors, Using Methylated Cyclic Glutamic Acid Derivatives (trans- and cis-ACPD). Comparison with Specific Agonists. 742-760
• 
  Asim Kumar Debnath: Comparative Molecular Field Analysis (CoMFA) of a Series of Symmetrical Bis-Benzamide Cyclic Urea Derivatives as HIV-1 Protease Inhibitors. 761-767
• 
  Oscar N. Ventura: AccuModel vl.1 for Windows 95. 768-770
• 
  Robert E. Buntrock: Specialty Chemicals Electronic Source Book, 1997 Edition on CD-ROM. 771-771
• 
  Stephen R. Heller: Symantec ACT! 4.0 for Windows. 772-772
• 
  Stephen R. Heller: Microsoft Office97. 773-773
• 
  Matthew Clark: Molecular Mechanics across Chemistry. By Anthony K. Rappé and Carla J. Casewit. University Science Books: Sausalito, California 1997, 444 pp. ISBN 0-935702-77-6. 774-774

Volume 38, Number 5, September 1998

• 
  Harco de Hilster, Ad H. M. Thiers, Jan H. Noordik: Computational Chemistry Network Services and User Interfacing. 2. 775-779
• 
  Attilio Immirzi: Using Symbolic Problems in Teaching Chemistry. 780-784
• 
  Mariya I. Skvortsova, Igor I. Baskin, Ivan V. Stankevich, Vladimir A. Palyulin, Nikolai S. Zefirov: Molecular Similarity. 1. Analytical Description of the Set of Graph Similarity Measures. 785-790
• 
  James Douglas Pulfer, Clement Waine: An Efficient Monte Carlo Approach to Optimization. 791-797
• 
  Jean Brocas, Francis Buekenhout, Michel Dehon: Enantiomeric Labeling of Reaction Graphs. 798-810
• 
  Andrey A. Dobrynin: Formula for Calculating the Wiener Index of Catacondensed Benzenoid Graphs. 811-814
• 
  Dragan Amic, Dusanka Davidovic-Amic, Drago Beslo, Bono Lucic, Nenad Trinajstic: QSAR of Flavylium Salts as Inhibitors of Xanthine Oxidase. 815-818
• 
  Dragan Amic, Dusanka Davidovic-Amic, Drago Beslo, Bono Lucic, Nenad Trinajstic, Sonja Nikolic: The Vertex-Connectivity Index Revisited. 819-822
• 
  Mirko Lepovic, Ivan Gutman: A Collective Property of Trees and Chemical Trees. 823-826
• 
  O. Araujo, J. A. De la Peña: Some Bounds for the Connectivity Index of a Chemical Graph. 827-831
• 
  Jukka-Pekka Salo, Ari Yliniemelä, Jyrki Taskinen: Parameter Refinement for Molecular Docking. 832-839
• 
  Alan R. Katritzky, Sulev Sild, Mati Karelson: General Quantitative Structure-Property Relationship Treatment of the Refractive Index of Organic Compounds. 840-844
• 
  Eñaut Urrestarazu Ramos, Wouter H. J. Vaes, Henk J. M. Verhaar, L. M. Hermens: Quantitative Structure-Activity Relationships for the Aquatic Toxicity of Polar and Nonpolar Narcotic Pollutants. 845-852
• 
  Harry P. Schultz, Tor P. Schultz: Topological Organic Chemistry. 11. Graph Theory and Reciprocal Schultz-Type Molecular Topological Indices of Alkanes and Cycloalkanes. 853-857
• 
  Thomas R. Kowar: Genetic Function Approximation Experimental Design (GFAXD): A New Method for Experimental Design. 858-866
• 
  Yukio Tominaga: Data Structure Comparison Using Box Counting Analysis. 867-875
• 
  Shinsaku Fujita: Pseudo-Point Groups and Subsymmetry-Itemized Enumeration for Characterizing the Symmetries of 1, 4-Dioxane and 1, 4-Oxathiane Derivatives. 876-884
• 
  T. Hanai, Y. Inoue, T. Sakai, H. Kumagai: Computational Chemical Analysis of the Highly Sensitive Detection of Bromate in Ion Chromatography. 885-888
• 
  Dejan Plavsic, Milan Soskic, Nella Lers: On the Calculation of the Molecular Descriptor '/. 889-892
• 
  Marc C. Nicklaus, Robert W. Williams, Bruno Bienfait, Eric S. Billings, Milan Hodoscek: Computational Chemistry on Commodity-Type Computers. 893-905
• 
  David C. Whitley: van der Waals Surface Graphs and the Shape of Small Rings. 906-914
• 
  Robert P. Sheridan, Michael D. Miller: A Method for Visualizing Recurrent Topological Substructures in Sets of Active Molecules. 915-924
• 
  Magaly G. Albuquerque, Anton J. Hopfinger, E. J. Barreiro, Ricardo B. de Alencastro: Four-Dimensional Quantitative Structure-Activity Relationship Analysis of a Series of Interphenylene 7-Oxabicycloheptane Oxazole Thromboxane A2 Receptor Antagonists. 925-938
• 
  Norman J. Santora: Asymptotics and Extrapolation By Guido Walz. Akademie Verlag: Berlin, Germany, 330 pp, 1996, ISBN 3-05-501732-3. 939
• 
  Jiangang Chen, K. N. Houk: Molecular Modeling: Principles and Applications By Andrew R. Leach. Addison Wesley Longman Limited: Essex, England, 1996, 595 pp. ISBN 0-582-23933-8. 939
• 
  Robert E. Buntrock: The Most Beautiful Molecule. The Discovery of the Buckyball. By Hugh Aldersey-Williams. John Wiley & Sons: NY 1995, 340 pp. ISBN 0-471-19333-X. 939-940
• 
  Tina E. Chrzastowski: How To Find Chemical Information: A Guide for Practicing Chemists, Educators, and Students 3rd ed.; By Robert E. Maizell. John Wiley & Sons, Inc.: New York, 1998, 515 pp, ISBN 0471125792. 940

Volume 38, Number 6, November 1998

• 
  Thomas R. Cundari, Jun Deng, Wentao Fu, Thomas R. Klinckman, Akihiko Yoshikawa: Molecular Modeling of Catalysts and Catalytic Reactions. 941-948
• 
  Wladyslaw Val Metanomski: Golden Anniversary of the ACS Division of Chemical Information (1948-1998). 949-950
• 
  Edgar Meyer, Norma Field Funkhouser: A Brief History of Networking in the U.S. 951-955
• 
  Gary Wiggins: Chemistry on the Internet: The Library on Your Computer. 956-965
• 
  Wendy A. Warr: Communication and Communities of Chemists. 966-975
• 
  Henry S. Rzepa, Peter Murray-Rust, Benjamin J. Whitaker: The Application of Chemical Multipurpose Internet Mail Extensions (Chemical MIME) Internet Standards to Electronic Mail and World Wide Web Information Exchange. 976-982
• 
  Peter Willett, John M. Barnard, Geoffrey M. Downs: Chemical Similarity Searching. 983-996
• 
  Morton E. Munk: Computer-Based Structure Determination: Then and Now. 997-1009
• 
  Richard D. Cramer, David E. Patterson, Robert D. Clark, Farhad Soltanshahi, Michael S. Lawless: Virtual Compound Libraries: A New Approach to Decision Making in Molecular Discovery Research. 1010-1023
• 
  Arleen N. Somerville: Chemical Information Instruction in Academe: Recent and Current Trends. 1024-1030

Chemical Information

• 
  Oswaldo Araujo, Daniel A. Morales: Properties of New Orthogonal Graph Theoretical Invariants in Structure-Property Correlations. 1031-1037
• 
  Mihai Medeleanu, Alexandru T. Balaban: Real-Number Vertex Invariants and Schultz-Type Indices Based on Eigenvectors of Adjacency and Distance Matrices. 1038-1047
• 
  Henry S. Rzepa, Alan P. Tonge: VChemLab: A Virtual Chemistry Laboratory. The Storage, Retrieval, and Display of Chemical Information Using Standard Internet Tools. 1048-1053
• 
  Xin Chen, Andrew Rusinko III, S. Stanley Young: Recursive Partitioning Analysis of a Large Structure-Activity Data Set Using Three-Dimensional Descriptors1. 1054-1062
• 
  Laimutis Bytautas, Douglas J. Klein: Chemical Combinatorics for Alkane-Isomer Enumeration and More. 1063-1078
• 
  Robert D. Clark, William J. Langton: Balancing Representativeness Against Diversity using Optimizable K-Dissimilarity and Hierarchical Clustering. 1079-1086

Chemical Computation

• 
  Rupika Delgoda, James Douglas Pulfer: A Guided Monte Carlo Search Algorithm for Global Optimization of Multidimensional Functions. 1087-1095
• 
  Michael Grzonka, Antony N. Davies: Empirical Investigation on the Reproducibility of 13C NMR Shift Values. 1096-1101
• 
  Sean A. C. McDowell: Nonadditive Interactions in Trimers Containing H2, N2, and O2. 1102-1104
• 
  James M. Salvador, Adrian Hernandez, Adriana Beltran, Richard Duran, Anthony Mactutis: Fast Partial-Differential Synthesis of the Matching Polynomial of C72-100. 1105-1110
• 
  Edward S. Blurock: Use of Atomic and Bond Parameters in a Spectral Representation of a Molecule for Physical Property Determination. 1111-1118
• 
  César Hervás, Sebastián Ventura, Manuel Silva, Dolores Pérez-Bendito: Computational Neural Networks for Resolving Nonlinear Multicomponent Systems Based on Chemiluminescence Methods. 1119-1124
• 
  David A. Demeter, Herschel J. R. Weintraub, James J. Knittel: The Local Minima Method (LMM) of Pharmacophore Determination: A Protocol for Predicting the Bioactive Conformation of Small, Conformationally Flexible Molecules. 1125-1136
• 
  A. E. Medvedev, A. V. Veselovsky, V. I. Shvedov, O. V. Tikhonova, T. A. Moskvitina, O. A. Fedotova, L. N. Axenova, N. S. Kamyshanskaya, A. Z. Kirkel, Alexis S. Ivanov: Inhibition of Monoamine Oxidase by Pirlindole Analogues: 3D-QSAR and CoMFA Analysis. 1137-1144
• 
  Robert M. Nemba, Alexandru T. Balaban: Algorithm for the Direct Enumeration of Chiral and Achiral Skeletons of a Homosubstituted Derivative of a Monocyclic Cycloalkane with a Large and Factorizable Ring Size n. 1145-1150
• 
  Artem Cherkasov, Mats Jonsson: Substituent Effects on Thermochemical Properties of Free Radicals. New Substituent Scales for C-Centered Radicals. 1151-1156
• 
  Yukio Tominaga: Novel 3D Descriptors Using Excluded Volume 2: Application to Drug Classification. 1157-1160
• 
  Chunsheng Cai, Peter de B. Harrington: Different Discrete Wavelet Transforms Applied to Denoising Analytical Data. 1161-1170
• 
  Alan R. Katritzky, Sulev Sild, Mati Karelson: Correlation and Prediction of the Refractive Indices of Polymers by QSPR. 1171-1176
• 
  Anantha Sundaram, Venkat Venkatasubramanian: Parametric Sensitivity and Search-Space Characterization Studies of Genetic Algorithms for Computer-Aided Polymer Design. 1177-1191
• 
  Steven L. Dixon, Hugo O. Villar: Bioactive Diversity and Screening Library Selection via Affinity Fingerprinting. 1192-1203
• 
  Paul R. Menard, Jonathan S. Mason, Isabelle Morize, Susanne Bauerschmidt: Chemistry Space Metrics in Diversity Analysis, Library Design, and Compound Selection. 1204-1213
• 
  Bernd Beck, Anselm H. C. Horn, John E. Carpenter, Timothy Clark: Enhanced 3D-Databases: A Fully Electrostatic Database of AM1-Optimized Structures. 1214-1217

Molecular Modeling

• 
  Simona Funar-Timofei, Walter M. F. Fabian: Comparative Molecular Field Analysis of Heterocyclic Monoazo Dye-Fiber Affinities. 1218-1222
• 
  Axel Drefahl, Olaf Seidel, Hans-Jörg Mögel: Nanosystem Similarity: Modeling and Comparison of Amphiphilic Monolayers Adsorbed on Nanorough Surfaces. 1223-1231
• 
  David B. Terry, Michael Messina: Heuristic Search Algorithms for the Determination of Rate Constants and Reaction Mechanisms from Limited Concentration Data. 1232-1238
• 
  Stefano Moro, An-Hu Li, Kenneth A. Jacobson: Molecular Modeling Studies of Human A3 Adenosine Antagonists: Structural Homology and Receptor Docking. 1239-1248

Computer Software Reviews

• 
  Stephen R. Heller: Corel GALLERY 1, 000, 000, Version 3.0. 1249-1249
• 
  Gary O. Spessard: ACD Labs/LogP dB 3.5 and ChemSketch 3.5. 1250-1253
• 
  Bruce Slutsky: Chemometrics: A Practical Guide By Kenneth R. Beebe, Randy J. Pell, and Mary Beth Seasholtz. Wiley-Interscience Series on Laboratory Automation. John Wiley & Sons: New York, 1998, xi + 348 pp, ISBN 0-471-12451-6. 1254-1254
• 
  Bruce Slutsky: Handbook of Chemometrics and Qualimetrics: Part A By D. L. Massart, B. G. M. Vandeginste, L. M. C. Buydens, S. De Jong, P. J. Lewi, and J. Smeyers-Verbeke. Data Handling in Science and Technology Volume 20A. Elsevier: Amsterdam, 1997, Xvii + 867 pp. ISBN 0-444-89724-0. 1254-1254
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