Volume 35, Number 1, January 1995
John D. Holliday, Michael F. Lynch: Computer Storage and Retrieval of Generic Chemical Structures in Patents, 16. The Refined Search: An Algorithm for Matching Components of Generic Chemical Structures at the Atom-Bond Level. 1-7- James A. Patterson, John L. Schultz, Edward S. Wilks: Enhanced Polymer Structure, Searching, and Retrieval in an Interactive Database. 8-20
- Geoffrey M. J. West: Predicting Phosphorus NMR Shifts Using Neural Networks, 2. Factors Influencing the Accuracy of Predictions. 21-30
- Ernesto Estrada: Edge Adjacency Relationships and a Novel Topological Index Related to Molecular Volume. 31-33
- Hiroko Satoh, Kimito Funatsu: SOPHIA, a Knowledge Base-Guided Reaction Prediction System - Utilization of a Knowledge Base Derived from a Reaction Database. 34-44
- Lu Xu, Yu-yan Yao, Han-Ming Wang: New Topological Index and Prediction of Phase Transfer Energy for Protonated Amines and Tetraalkylammonium Ions. 45-49
- Douglas J. Klein, István Lukovits, Ivan Gutman: On the Definition of the Hyper-Wiener Index for Cycle-Containing Structures. 50-52
- Sameer Prasad, David E. Booth, Michael Y. Hu: Monitoring the Quality of a Chemical Production Process Using the Joint Estimation Method. 53-58
- Robin Taylor: Simulation Analysis of Experimental Design Strategies for Screening Random Compounds as Potential New Drugs and Agrochemicals. 59-67
- Matthew D. Wessel, Peter C. Jurs: Prediction of Normal Boiling Points of Hydrocarbons from Molecular Structure. 68-76
- Jon M. Sutter, Steven L. Dixon, Peter C. Jurs: Automated Descriptor Selection for Quantitative Structure-Activity Relationships Using Generalized Simulated Annealing. 77-84
- J. Brocas: Reaction Graphs for Square Antiprism Rearrangements. 85-91
- J. Brocas: Properties of Reaction Graphs for XeF6. 92-99
- Roman Trobec, Dusanka Janezic: Comparison of Parallel Verlet and Implicit Runge-Kutta Methods for Molecular Dynamics Integration. 100-105
- Qian Xie, Hongmei Sun, Guirong Xie, Jiaju Zhou: An Iterative Method for Calculation of Group Electronegativities. 106-109
- Brett J. Stanley, Christian Halloy, Georges Guiochon: Using Parallel Supercomputers To Calculate Surface Energy Distributions. 110-114
- Jan-Willem Boiten, Martin A. Ott, Jan H. Noordik: Automated Overlap Analysis of Reaction Databases. 115-120
- Vladimir Kvasnicka, Jiri Pospichal: Simple Construction of Embedding Frequencies of Trees and Rooted Trees. 121-128
- Mircea V. Diudea, Dragos Horvath, Ante Graovac: Molecular Topology, 15. 3D Distance Matrixes and Related Topological Indices. 129-135
- Dragan Amic, Dusanka Davidovic-Amic, Nenad Trinajstic: Calculation of Retention Times of Anthocyanins with Orthogonalized Topological Indices. 136-139
- Jerry Ray Dias: Indacenoid Isomers of Semibuckminsterfullerene (Buckybowl) and Their Topological Characteristics. 148-151
- Seymour B. Elk: A Canonical Assignment of Locant Numbers to Fisular Compounds-Especially Fullerenes-Based on Graph Theoretical Principles. 152-158
- Vladimir V. Shcherbukhin, Nikolai S. Zefirov: Investigation of Carbocationic Rearrangements by the ICAR Program. 159-164
- Dana L. Roth: BioAlmanac [CD-ROM]. 165-165
- Francis M. Klein: CS ChemDraw Pro, Version 3.1 for Windows. 166-167
Volume 35, Number 2, March 1995
- Dmitry B. Kireev: ChemNet: A Novel Neural Network Based Method for Graph/Property Mapping. 175-180
- Ratko Tosic, Dragan Masulovic, Ivan Stojmenovic, Jon Brunvoll, Bjørg N. Cyvin, Sven J. Cyvin: Enumeration of Polyhex Hydrocarbons to h = 17. 181-187
- Venkat Venkatasubramanian, King Chan, James M. Caruthers: Evolutionary Design of Molecules with Desired Properties Using the Genetic Algorithm. 188-195
- H. K. Krishnapriyan: On Evaluating the Characteristic Polynomial through Symmetric Functions. 196-198
- Jaroslaw Tomczak: An Explicit Representation of Molecular Geometry and Topology for Small Molecules. 199-202
- Tadeusz Marek Krygowski, Arkadiusz Ciesielski, Clive William Bird, Andras Kotschy: Aromatic Character of the Benzene Ring Present in Various Topological Environments in Benzenoid Hydrocarbons. Nonequivalence of Indices of Aromaticity. 203-210
- Wolfgang R. Mueller, Klaus Szymanski, Jan V. Knop, Nenad Trinajstic: A Comparison between the Matula Numbers and Bit-tuple Notation for Rooted Trees. 211-213
- Thomas Wieland: Enumeration, Generation, and Construction of Stereoisomers of High-Valence Stereocenters. 220-225
- Xiaofeng Guo, Fuji Zhang, Jon Brunvoll, Bjørg N. Cyvin, Sven J. Cyvin: Concealed Non-Kekul.acte.ean Benzenoids. 226-232
- Seymour B. Elk: Expansion of Matula Numbers to Heteroatoms and to Ring Compounds. 233-236
- Danail Bonchev, William A. Seitz, Ekaterina Gordeeva: Relative Atomic Moments as Squared Principal Eigenvector Coefficients. 237-242
- Krishnan Balasubramanian: Computer Generation of Nuclear Equivalence Classes Based on the Three-Dimensional Molecular Structure. 243-250
- James B. Hendrickson, Thomas Sander: COGNOS: A Beilstein-Type System for Organizing Organic Reactions. 251-260
- Frank H. Allen, Peter A. Bath, Peter Willett: Angular Spectroscopy: Rapid Visualization of Three-Dimensional Substructure Dissimilarity Using Valence Angle or Torsional Descriptors. 261-271
- Jorge Gálvez, Ramón García-Domenech, Jesús Vicente de Julián-Ortiz, Rosa Soler: Topological Approach to Drug Design. 272-284
- Andrew Smellie, Scott D. Kahn, Steven L. Teig: Analysis of Conformational Coverage, 1. Validation and Estimation of Coverage. 285-294
- Andrew Smellie, Scott D. Kahn, Steven L. Teig: Analysis of Conformational Coverage, 2. Applications of Conformational Models. 295-304
- Natalie Stein: New Perspectives in Computer-Assisted Formal Synthesis Design-Treatment of Delocalized Electrons. 305-309
- Robert P. Sheridan, Simon K. Kearsley: Using a Genetic Algorithm To Suggest Combinatorial Libraries. 310-320
- Dusanka Janezic, Franci Merzel: An Efficient Symplectic Integration Algorithm for Molecular Dynamics Simulations. 321-326
Volume 35, Number 3, May 1995
- Alexandru T. Balaban: Chemical Graphs: Looking Back and Glimpsing Ahead. 339-350
- Haruo Hosoya, Yukari Okuma, Yoko Tsukano, Kyoko Nakada: Multilayered Cyclic Fence Graphs: Novel Cubic Graphs Related to the Graphite Network. 351-356
- Milan Randic, Sonja Nikolic, Nenad Trinajstic: Compact Codes: On Nomenclature of Acyclic Chemical Compounds. 357-365
- Subhash C. Basak, Gregory D. Grunwald: Molecular Similarity and Estimation of Molecular Properties. 366-372
- Milan Randic: Molecular Shape Profiles. 373-382
- Alexandru T. Balaban, Xiaoyu Liu, Douglas J. Klein, Darko Babic, Thomas G. Schmalz, William A. Seitz, Milan Randic: Graph Invariants for Fullerenes. 396-404
- Sergei V. Trepalin, Alexander V. Yarkov, Ludmila M. Dolmatova, Nikolai S. Zefirov, Simon A. E. Finch: WinDat: An NMR Database Compilation Tool, User Interface, and Spectrum Libraries for Personal Computers. 405-411
- Frank H. Allen, John M. Barnard, Anthony P. F. Cook, Sydney R. Hall: The Molecular Information File (MIF): Core Specifications of a New Standard Format for Chemical Data. 412-427
- Ramanathan Subramaniam, Ngoh Khang Goh, Lian Sai Chia: Studies of Patterns and Statistical Trends in a Database of Inorganic Chemical Reactions-Some Interesting Observations on Stoichiometry. 428-430
- Steven M. Bachrach: Electronic Conferencing on the Internet: The First Electronic Computational Chemistry Conference. 431-441
- Paul R. Sebastian, David E. Booth, Michael Y. Hu: Using polynomial smoothing and data bounding for the detection of nuclear material diversions and losses. 442-450
- Marjana Novic, Jure Zupan: Investigation of Infrared Spectra-Structure Correlation Using Kohonen and Counterpropagation Neural Network. 454-466
- Frédéric Barberis, Rémi Barone, Michel Arbelot, Andre Baldy, Michel Chanon: CONAN (CONnectivity ANalysis): A Simple Approach in the Field of Computer-Aided Organic Synthesis. Example of the Taxane Framework. 467-471
- Elena V. Konstantinova, Vladimir A. Skorobogatov: Molecular Hypergraphs: The New Representation of Nonclassical Molecular Structures with Polycentric Delocalized Bonds. 472-478
- Paulina Mata, Valerie J. Gillet, A. Peter Johnson, Jorge Lampreia, Glenn J. Myatt, Sandor Sike, Anna L. Stebbings: SPROUT: 3D Structure Generation Using Templates. 479-493
- Simona Bohanec: Structure Generation by the Combination of Structure Reduction and Structure Assembly. 494-503
- Anshu Goel, A. K. Madan: Structure-Activity Study on Antiulcer Agents Using Wiener's Topological Index and Molecular Connectivity Index. 504-509
- Anshu Goel, A. K. Madan: Structure-Activity Study on Antiinflammatory Pyrazole Carboxylic Acid Hydrazide Analogs Using Molecular Connectivity Indices. 510-514
- Igor I. Baskin, Mariya I. Skvortsova, Ivan V. Stankevich, Nikolai S. Zefirov: On the Basis of Invariants of Labeled Molecular Graphs. 527-531
- Bono Lucic, Sonja Nikolic, Nenad Trinajstic, Davor Juretic: The Structure-Property Models Can Be Improved Using the Orthogonalized Descriptors. 532-538
- Chen Peng, Shengang Yuan, Chongzhi Zheng, Zhengshuang Shi, Houming Wu: Practical Computer-Assisted Structure Elucidation for Complex Natural Products: Efficient Use of Ambiguous 2D NMR Correlation Information. 539-546
- Padmakar V. Khadikar, Narayan V. Deshpande, Prabhakar P. Kale, Andrey A. Dobrynin, Ivan Gutman, Gyula Domotor: The Szeged Index and an Analogy with the Wiener Index. 547-550
- A. Hermann, Peter Zinn: List Operations on Chemical Graphs, 6. Comparative Study of Combinatorial Topological Indexes of the Hosoya Type. 551-560
- Pierre Hansen, Brigitte Jaumard, Horst Sachs, Maolin Zheng: Finding a Kekule Structure in a Benzenoid System in Linear Time. 561-567
- P. Duane Walker, Gerald M. Maggiora, Mark A. Johnson, James D. Petke, Paul G. Mezey: Shape Group Analysis of Molecular Similarity: Shape Similarity of Six-Membered Aromatic Ring Systems. 568-578
- Carl R. Littmann: Particle Mass Ratios and Similar Volumetric Ratios in Geometry. 579-580
- Krishnan Balasubramanian: Computational Strategies for the Generation of Equivalence Classes of Hadamard Matrixes. 581-589
- Sandi Klavzar, Ivan Gutman, Bojan Mohar: Labeling of Benzenoid Systems which Reflects the Vertex-Distance Relations. 590-593
- Edward S. Blurock: Reaction: System for Modeling Chemical Reactions. 607-616
- John E. Wampler: Electrostatic potential derived charges for enzyme cofactors: methods, correlations, and scaling for organic cofactors. 617-632
- Primoz Pristovsek, Jurka Kidric, Dusan Hadzi: Bioactive Conformations of Small Peptides: A Method for Selection of Candidates Based on Conformations of Active and Inactive Analogs and Its Application to Muramyl Dipeptide. 633-639
- Shaun N. Jordan, Andrew R. Leach, John Bradshaw: The Application of Neural Networks in Conformational Analysis, 1. Prediction of Minimum and Maximum Interatomic Distances. 640-650
Volume 35, Number 4, July 1995
- John D. Holliday, Michael F. Lynch: Computer Storage and Retrieval of Generic Chemical Structures in Patents, 17. Evaluation of the Refined Search. 659-662
- Wolf-Dietrich Ihlenfeldt, Johann Gasteiger: Augmenting Connectivity Information by Compound Name Parsing: Automatic Assignment of Stereochemistry and Isotope Labeling. 663-674
- R. Cohen-Adad, J. W. Lorimer, S. L. Phillips, M. Salomon: A Consistent Approach to Tabulation of Evaluated Solubility Data: Application to the Binary Systems RbCl-H2O and UO2(NO3)2-H2O. 675-696
- Lin-Feng Li, Yong Zhang, Xiao-Zeng You: Molecular Topological Index and Its Application, 4. Relationships with the Diamagnetic Susceptibilities of Alkyl-IVA Group Organometallic Halides. 697-700
- Ernesto Estrada: Edge adjacency relationships in molecular graphs containing heteroatoms: a new topological index related to molar volume. 701-707
- Ernesto Estrada: Three-Dimensional Molecular Descriptors Based on Electron Charge Density Weighted Graphs. 708-713
- Peter A. Bath, Andrew R. Poirrette, Peter Willett, Frank H. Allen: The Extent of the Relationship between the Graph-Theoretical and the Geometrical Shape Coefficients of Chemical Compounds. 714-716
- Musiri M. Balakrishnarajan, Ponnambalam Venuvanalingam: Computer generation of Pauling bond orders using heuristic search. 717-722
- Hsiao-Hui Chow, Hsinchun Chen, Tobun Dorbin Ng, Paul Myrdal, Samuel H. Yalkowsky: Using Backpropagation Networks for the Estimation of Aqueous Activity Coefficients of Aromatic Organic Compounds. 723-728
- Oleg N. Temkin, Andrew V. Zeigarnik, Danail Bonchev: Application of Graph Theory to Chemical Kinetics, Part 2. Topological Specificity of Single-Route Reaction Mechanisms. 729-737
- Charles H. Reynolds: Estimating Lipophilicity Using the GB/SA Continuum Solvation Model: A Direct Method for Computing Partition Coefficients. 738-742
- Sven J. Cyvin, Jon Brunvoll, Egil Brendsdal, Bjørg N. Cyvin, E. Keith Lloyd: Enumeration of Polyene Hydrocarbons: A Complete Mathematical Solution. 743-751
- M. Leonor Contreras, Roberto Rozas, R. Valdivia, R. Agüero: Exhaustive Generation of Organic Isomers, 4. Acyclic Stereoisomers with One or More Chiral Carbon Atoms. 752-758
- Wolfgang R. Mueller, Klaus Szymanski, Jan V. Knop, Nenad Trinajstic: A Remark on the Naming of Cata-Condensed Benzenoids with Base 5 Numbers. 759-760
- Krishnan Balasubramanian: Computer Perception of Molecular Symmetry. 761-770
- K.-B. Rhyu, H. C. Patel, Anton J. Hopfinger: A 3D-QSAR Study of Anticoccidial Triazines Using Molecular Shape Analysis. 771-778
- Wolfgang R. Mueller, Klaus Szymanski, Jan V. Knop, Zlatko Mihalic, Nenad Trinajstic: The walk ID number revisited. [Erratum to document cited in CA118: 146918]. 786-786
- Seymour B. Elk: A Simplified Algorithm Using Base 5 Numbers to Assign Canonical Names to Cata-Condensed Benzenoid Polybenzenes. [Erratum to document cited in CA120: 297668]. 786-786
Volume 35, Number 5, September 1995
- Andreas Dietz: Yet Another Representation of Molecular Structure. 787-802
- Ji-Qun Yu, Daniel S. Blumenthal, Philip N. Borer: Monte Carlo Estimation of Errors in 13C-NMR Relaxation Studies of a DNA Oligomer Duplex. 803-805
- Geoffrey M. J. West: Predicting phosphorus nuclear magnetic resonance (NMR) shifts using neural networks, 3. Element-value optimizing (EVO) network architectures. 806-814
- Gordon G. Cash: Heats of Formation of Polyhex Polycyclic Aromatic Hydrocarbons from Their Adjacency Matrixes. 815-818
- Sydney R. Hall, Anthony P. F. Cook: STAR Dictionary Definition Language: Initial Specification. 819-825
- Igor V. Tetko, David J. Livingstone, Alexander I. Luik: Neural network studies, 1. Comparison of overfitting and overtraining. 826-833
- Martin Juvan, Bojan Mohar, Ante Graovac, Sandi Klavzar, Janez Zerovnik: Fast computation of the Wiener index of fasciagraphs and rotagraphs. 834-840
- Matthew D. Wessel, Peter C. Jurs: Prediction of Normal Boiling Points for a Diverse Set of Industrially Important Organic Compounds from Molecular Structure. 841-850
- D. Dumitrescu, Horia F. Pop, Costel Sârbu: Fuzzy hierarchical cross-classification of Greek muds. 851-857
- Seymour B. Elk: Re-examining Fluxions and Pseudorotation - Why Hepta-Coordinated Compounds Are Not Well Represented as a Pentagonal Bipyramid. 858-863
- Harry P. Schultz, Emily B. Schultz, Tor P. Schultz: Topological Organic Chemistry, 9. Graph Theory and Molecular Topological Indices of Stereoisomeric Organic Compounds. 864-870
- Wolfgang R. Mueller, Klaus Szymanski, Jan V. Knop, Zlatko Mihalic, Nenad Trinajstic: Notes on isocodal graphs. 871-873
- Patrick W. Fowler, D. Mitchell: Electronic and Steric Factors in the Stability of a Protofullerene Framework: Indacenoid Isomers of C30H12. 874-878
- Thomas R. Hagadone, M. W. Schulz: Capturing Chemical Structure Information in a Relational Database System: The Chemical Software Component Approach. 879-884
- Takashi Nakayama: Building and structuring a large knowledge base for computer-assisted synthesis planning. 885-893
- Ivan Gutman, Danail Bonchev, William A. Seitz, Ekaterina Gordeeva: Complementing the proof of the limit of relative atomic moments. 894-895
- Keith L. Peterson: Quantitative Structure-Activity Relationships in Carboquinones and Benzodiazepines Using Counter-Propagation Neural Networks. 896-904
- Joerg Grunenberg, Rainer Herges: Prediction of Chromatographic Retention Values (RM) and Partition Coefficients (log Poct) Using a Combination of Semiempirical Self-Consistent Reaction Field Calculations and Neural Networks. 905-911
- Chin-yah Yeh: Isomer Enumeration of Alkanes, Labeled Alkanes, and Monosubstituted Alkanes. 912-913
- David E. Clark, Christopher W. Murray: PRO_LIGAND: An Approach to de Novo Molecular Design, 5. Tools for the Analysis of Generated Structures. 914-923
- Daniel Svozil, Jiri Pospichal, Vladimir Kvasnicka: Neural Network Prediction of Carbon-13 NMR Chemical Shifts of Alkanes. 924-928
- Jorge Gálvez, Ramón García-Domenech, Jesús Vicente de Julián-Ortiz, Rosa Soler: Topological Approach to Drug Design. [ Erratum to document cited in CA122: 177672]. 938-938
Volume 35, Number 6, November 1995
- Strokov Igor: A Compact code for chemical structure storage and retrieval. 939-944
- Qiwei Zhu, Martin J. Stillman: Design of an Expert System for Emergency Response to a Chemical Spill, 1. Domain Definition and Knowledge Acquisition. 945-955
- Qiwei Zhu, Martin J. Stillman: Expert System for Emergency Response Design of an Expert System for Emergency Response to a Chemical Spill, 2. ERexpert Module Design and Development. 956-968
- Alan L. Goodson, C. L. Gladys, D. E. Worst: Numbering and Naming of Fullerenes by Chemical Abstracts Service. 969-978
- Huixiao Hong, Han Yinling, Xin Xinquan, Shi Yufeng: ESSESA: An expert system for structure elucidation from spectra, 6. Substructure constraints from analysis of 13C-NMR spectra. 979-1000
- Tadeusz Marek Krygowski, Arkadiusz Ciesielski: Local Aromatic Character of C60 and C70 and Their Derivatives. 1001-1003
- Otto Exner: Additive and Nonadditive Effects of Two Factors on a Response Function. 1004-1010
- Ivan Gutman, Sandi Klavzar: An Algorithm for the Calculation of the Szeged Index of Benzenoid Hydrocarbons. 1011-1014
- Peter E. John, Horst Sachs, Maolin Zheng: Kekule patterns and Clar patterns in bipartite plane graphs. 1019-1021
- Ernesto Estrada: Graph Theoretical Invariant of Randic Revisited. 1022-1025
- Michael A. Siani, David Weininger, Craig A. James, Jeffrey M. Blaney: CHORTLES: A Method for Representing Oligomeric and Template-Based Mixtures. 1026-1033
- Dragan Amic, Dusanka Davidovic-Amic, Albin Juric, Bono Lucic, Nenad Trinajstic: Structure-Activity Correlation of Flavone Derivatives for Inhibition of cAMP Phosphodiesterase. 1034-1038
- Lowell H. Hall, Lemont B. Kier: Electrotopological State Indices for Atom Types: A Novel Combination of Electronic, Topological, and Valence State Information. 1039-1045
- Pere Constans, Ramon Carbó: Atomic Shell Approximation: Electron Density Fitting Algorithm Restricting Coefficients to Positive Values. 1046-1053
- Dmitry E. Lushnikov, Guido Sello: Estimate of Donor and Acceptor Sites Using Alternating Polarity Principle. Application to Pyridine Ring Construction. 1060-1067
- Jean-Marc Nuzillard, Wady Naanaa, Simone Pimont: Applying the constraint satisfaction problem paradigm to structure generation. 1068-1073
- Lowell H. Hall, Lemont B. Kier, Briscoe B. Brown: Molecular Similarity Based on Novel Atom-Type Electrotopological State Indices. 1074-1080
- Michel Petitjean: Comment on "The Extent of the Relationship between the Graph-Theoretical and the Geometric Shape Coefficients of Chemical Compounds". 1081-1081
- Peter A. Bath, Andrew R. Poirrette, Peter Willett, Frank H. Allen: Response to Comment on "The Extent of the Relationship between the Graph-Theoretical and the Geometrical Shape Coefficients of Chemical Compounds". 1081-1081
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