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ORCIDJournal of Chemical Information and Computer Sciences, Volume 35
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 - Milan Randic, Marko Razinger:
Molecular Topographic Indices. 140-147 - 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 - 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 - Jiannong Xu, Yuansheng Jiang:
Topological Stabilization of Fullerenes. 214-216 - Martin Juvan, Bojan Mohar:
Bond Contributions to the Wiener Index. 217-219 - 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 - Danail Bonchev, Ekaterina Gordeeva:
Topological Atomic Charges, Valencies, and Bond Orders. 383-395 - 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 - Darko Babic, Alexandru T. Balaban, Douglas J. Klein:
Nomenclature and Coding of Fullerenes. 515-526 - 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 Dömötör:
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 - Milan Randic, Marko Razinger:
On Characterization of Molecular Shapes. 594-606 - 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 - Jin K. Gong, Shannon Hinze:
LAOCOON. An NMR Simulation Program. 651
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 - 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
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 - Jörg 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
Volume 35, Number 6, November 1995
- Igor Strokov:
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 - Mircea V. Diudea, Bazil Pârv:
Molecular topology, 25. Hyper-Wiener index of dendrimers. 1015-1018 - 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 - Chao-Kung Cheng, Lemont B. Kier:
A Cellular Automata Model of Oil-Water Partitioning. 1054-1059 - 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 - 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
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