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].
165-165
- 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 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
- 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.
651-651
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].
786-786
- 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
- Mircea V. Diudea, Bazil Parv:
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".
1081-1081
- 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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