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ORCIDJournal of Chemical Information and Computer Sciences, Volume 34
Volume 34, Number 1, January 1994
- Ivar Ugi, Johannes Bauer, Carola Blomberger, Josef Brandt, Andreas Dietz, Eric Fontain, Bernhard Gruber, Annette v. Scholley-Pfab, Antje Senff, Natalie Stein:
Models, concepts, theories, and formal languages in chemistry and their use as a basis for computer assistance in chemistry. 3-16
- George D. Purvis:
The chemical sample: A fundamental object for molecular modeling. 17-21 - Sandor Barcza:
Far beyond the structure diagram. Increasing the dimensionality of chemical information retrieval: structure .fwdarw. transport .fwdarw. transformation .fwdarw. energetics .fwdarw. logic and control [networks]. 22-31 - Martin G. Hicks:
CD-ROM chemical databases: The influence of data structure and graphical user interfaces on information access. 32-38 - John D. Holliday, Geoffrey M. Downs, Valerie J. Gillet, Michael F. Lynch, Winfried Dethlefsen:
Evaluation of the screening stages of the Sheffield Research Project on Computer Storage and Retrieval of Generic Chemical Structures in Patents. 39-46 - Robert D. Brown, Geoffrey M. Downs, Gareth Jones, Peter Willett:
Hyperstructure model for chemical structure handling: Techniques for substructure searching. 47-53 - Peter J. Artymiuk, Helen M. Grindley, Andrew R. Poirrette, David W. Rice, Elizabeth C. Ujah, Peter Willett:
Identification of .beta.-sheet motifs, of .psi.-loops, and of patterns of amino acid residues in three-dimensional protein structures using a subgraph-isomorphism algorithm. 54-62 - Robert D. Brown, Gareth Jones, Peter Willett, Robert C. Glen:
Matching two-dimensional chemical graphs using genetic algorithms. 63-70 - Clemens Jochum:
The Beilstein Information System is not a reaction database, or is it? 71-73 - J. Royce Rose, Johann Gasteiger:
HORACE: An automatic system for the hierarchical classification of chemical reactions. 74-90 - Rainer Herges:
Coarctate transition states: the discovery of a reaction principle. 91-102 - N. D. Wright, David C. Povey, Brendan J. Howlin
:
Development of a new data format to allow the study of structural diversity and ligand behavior in transition metal coordination complexes retrieved from the Cambridge Structural Database. 103-108 - Wolf-Dietrich Ihlenfeldt, Yoshimasa Takahashi, Hidetsugu Abe, Shin-ichi Sasaki:
Computation and management of chemical properties in CACTVS: An extensible networked approach toward modularity and compatibility. 109-116 - Rainer Moll:
Context description in synthesis planning. 117-119 - Guido Sello:
Lilith: From childhood to adolescence. 120-129 - William Fisanick, Alan H. Lipkus, Andrew Rusinko III:
Similarity searching on CAS Registry substances. 2. 2D structural similarity. 130-140 - Peter A. Bath, Andrew R. Poirrette, Peter Willett, Frank H. Allen:
Similarity searching in files of three-dimensional chemical structures: Comparison of fragment-based measures of shape similarity. 141-147 - Philip N. Judson:
Rule induction for systems predicting biological activity. 148-153 - M. P. Payne, P. T. Walsh:
Structure-activity relationships for skin sensitization potential: Development of structural alerts for use in knowledge-based toxicity prediction systems. 154-161 - Howard Lentzner, Amal Moulik:
A systematic method for using structural and numeric databases to choose compounds of potentially high nonlinear optical susceptibility. 162-166 - Yoshimasa Takahashi:
Automatic extraction of ring substructures from a chemical structure. 167-170 - Thierry Laidboeur, Isabelle Laude, Daniel Cabrol-Bass, Ivan P. Bangov:
Employment of fuzzy information derived from spectroscopic data toward reducing the redundancy in the process of structure generation. 171-178 - Romuald I. Zalewski, Jan Jasiczak:
Structure-property relationship in sweeteners. 179-183 - Thomas E. Moock, Douglas R. Henry, Ali G. Ozkabak, Mita Alamgir:
Conformational searching in ISIS/3D databases. 184-189 - Tad Hurst:
Flexible 3D searching: The directed tweak technique. 190-196 - David E. Clark, Gareth Jones, Peter Willett, Peter W. Kenny, Robert C. Glen:
Pharmacophoric pattern matching in files of three-dimensional chemical structures: Comparison of conformational-searching algorithms for flexible searching. 197-206 - Valerie J. Gillet, William Newell, Paulina Mata, Glenn J. Myatt, Sandor Sike, Zsolt Zsoldos, A. Peter Johnson:
SPROUT: Recent developments in the de novo design of molecules. 207-217 - Mark G. Bures, Elizabeth A. Danaher, Jerry DeLazzer, Yvonne C. Martin:
New molecular modeling tools using three-dimensional chemical substructures. 218-223 - David J. Wild, Peter Willett:
Similarity searching in files of three-dimensional chemical structures. Implementation of atom mapping on the distributed array processor DAP-610, the MasPar MP-1104, and the connection machine CM-200. 224-231
Volume 34, Number 2, March 1994
- Julian M. Ivanov, Stoyan Karabunarliev, Ovanes G. Mekenyan:
3DGEN: A system for exhaustive 3D molecular design proceeding from molecular topology. 234-243 - Paul G. Mezey:
Iterated similarity sequences and shape ID numbers for molecules. 244-247 - Jerry Ray Dias:
Algorithm for generating fullerenes by circumscribing. 248-251 - Robert W. Zoellner, John F. Krebs, David M. Browne:
Violently Twisted and Strained Organic Molecules: A Descriptor System for Simple Coronoid Aromatics with a Moebius Half-Twist and Semiempirical Calculations on the Moebius Analogs of Coronene. 252-258 - M. Lawrence Ellzey Jr.:
Irreducible tensor bases for the Frobenius algebra of a finite unitary group. 259-263 - Patrick W. Fowler, Sarah J. Austin:
Closed-shell carbon frameworks: Leapfrog fullerenes and decorated spheriphane hydrocarbons. 264-269 - Subhash C. Basak, Sharon Bertelsen, Gregory D. Grunwald:
Application of graph theoretical parameters in quantifying molecular similarity and structure-activity relationships. 270-276 - Milan Randic, Alexander F. Kleiner, Luz M. DeAlba:
Distance/Distance Matrixes. 277-286 - István Lukovits:
Toward Reconstruction of Trees by Using Graph Invariants. 287-289 - Marko Razinger, Marko Perdih:
Computerized Stereochemistry: Coding and Naming Configurational Stereoisomers. 290-296 - Pierre Hansen, Maolin Zheng:
Bonds Fixed by Fixing Bonds. 297-304 - Pierre Hansen, Maolin Zheng:
Numerical Bounds for the Perfect Matching Vectors of a Polyhex. 305-308 - Edgar Eduardo Daza C., José-Luis Villaveces:
Upper and lower bounds for molecular energies. 309-313 - Ray Hefferlin:
Matrix-Product Periodic Systems of Molecules. 314-317 - Ivan P. Bangov:
Structure Generation from a Gross Formula. 7. Graph Isomorphism: A Consequence of the Vertex Equivalence. 318-324 - Seymour B. Elk:
Orismology (The Science of Defining Words) and the Geometrical Foundations of Chemistry. 2. Inherent Topology. 325-330 - Seymour B. Elk, Ivan Gutman:
Further Properties Derivable from the Matula Number of an Alkane. 331-334 - I. F. Shadrin, M. R. Sharafutdinov, A. M. Elyashevich:
Computer Simulation of a Hard-Rod System: Structural Transitions and Clusters. 335-338 - Xiaofeng Guo, Milan Randic:
Recursive Method for Enumeration of Linearly Independent and Minimal Conjugated Circuits of Benzenoid Hydrocarbons. 339-348 - Jun Xu, Philip N. Borer:
Rigorous Deduction Theory for Assignment of Multidimensional NMR Spectra Using the Independent Spin Coupling Network Approach. 349-356 - Peter E. John:
Calculating the Cell Polynomial of Catacondensed Polycyclic Hydrocarbons. 357-360 - Milan Randic, Xiaofeng Guo, T. Oxley, H. K. Krishnapriyan, L. Naylor:
Wiener Matrix Invariants. 361-367 - Nenad Trinajstic, Darko Babic, Sonja Nikolic, Dejan Plavsic, Dragan Amic, Zlatko Mihalic:
The Laplacian matrix in chemistry. 368-376 - Yuansheng Jiang, Hongyao Zhu:
Evaluation of Level Pattern Indices. 377-380 - Jerome Karle:
Applications of Mathematics to Structural Chemistry. 381-390 - Damijana Kerzic, Borka Jerman-Blazic, Vladimir Batagelj:
Comparison of three different approaches to the property prediction problem. 391-394 - Tomaz Pisanski, Janez Zerovnik:
Weights on Edges of Chemical Graphs Determined by Paths. 395-397 - Alexandru T. Balaban:
Local versus Global (i.e. Atomic versus Molecular) Numerical Modeling of Molecular Graphs. 398-402 - Milan Randic, Zlatko Mihalic, Sonja Nikolic, Nenad Trinajstic:
Graphical bond orders: Novel structural descriptors. 403-409 - R. B. King:
The role of toroidal and cylindrical chemical bonding manifolds in coinage metal and mercury clusters. 410-417 - Binglan Liu, Deshan Kang:
Ab Initio Study of Stability and Strain of Cyclopropane and Its Derivatives. 418-420 - Krishnan Balasubramanian:
Exhaustive Generation and Analytical Expressions of Matching Polynomials of Fullerenes C20-C50. 421-427 - Haruo Hosoya, Umpei Nagashima, Sachiko Hyugaji:
Topological Twin Graphs. Smallest Pair of Isospectral Polyhedral Graphs with Eight Vertices. 428-431 - Horst Sachs:
Graph Theoretical Means for Calculating Kekule and Hueckel Parameters in Benzenoid and Related Systems. 432-435 - Ekaterina Gordeeva, Danail Bonchev, Dimitar I. Kamenski, Oleg N. Temkin:
Enumeration, Coding, and Complexity of Linear Reaction Mechanisms. 436-445 - Dennis H. Rouvray:
Similarity studies. 1. The necessity of analogies in the development of science. 446-452 - Douglas J. Klein:
Elemental Benzenoids. 453-459
Volume 34, Number 3, May 1994
- Krishna K. Agarwal, Herbert L. Gelernter:
A Computer-Oriented Linear Canonical Notational System for the Representation of Organic Structures with Stereochemistry. 463-479 - Vince Hamner, Ching-Wan Yip, Raymond E. Dessy:
E-mail as a Tool for Sharing Binary Files among Scientists. 480-484 - James L. Davis, Efrat Livny:
Retrieval of Japanese scientific and technical information from the JICST online information system. 485-490 - Paulina Mata, Ana M. Lobo, Chris Marshall, A. Peter Johnson:
Implementation of the Cahn-Ingold-Prelog System for Stereochemical Perception in the LHASA Program. 491-504 - Sydney R. Hall, Nick Spadaccini:
The STAR File: detailed specifications. 505-508 - Nick Spadaccini, Sydney R. Hall:
Star-Base: Accessing STAR File Data. 509-516 - Peter Kuhn, René Deplanque, Ekkehard Fluck:
Criteria of Quality Assessment for Scientific Databases. 517-519 - Jorge Gálvez, Ramón García-Domenech, M. Teresa Salabert-Salvador, Rosa Soler:
Charge Indexes. New Topological Descriptors. 520-525 - Irene Luque Ruiz, Jrene L. Cruz Soto, Miguel Ángel Gómez-Nieto:
Computer translation of inorganic chemical nomenclature to a dynamic abstract data structure. 526-533 - Christoph Rücker, Gerta Rücker:
Mathematical Relation between Extended Connectivity and Eigenvector Coefficients. 534-538 - G. Celebre, G. De Luca, M. Longeri, Emilia Sicilia:
Graphical Interactive Strategy for the Analysis of NMR Spectra in Liquid Crystalline Phases. 539-545 - Ivan P. Bangov, Svetlana Simova, Daniel Cabrol-Bass, Isabelle Laude:
Computer-assisted structure generation from a gross formula. 6. Reducing the structural redundancy by the employment of 2D NMR spectral information. 546-557 - T. Zhou, Thomas L. Isenhour, John C. Marshall:
Object-Oriented Programming Applied to Laboratory Automation. 3.The Standard Robot Interface Protocol for the Analytical Director. 558-569 - Manuel Pastor, Julio Alvarez-Builla:
New Developments of EDISFAR Programs. Experimental Design in QSAR Practice. 570-575 - Zvi Boger, Zeev Karpas:
Use of Neural Networks for Quantitative Measurements in Ion Mobility Spectrometry (IMS). 576-580 - Stephen E. Stein, Robert L. Brown:
Estimation of normal boiling points from group contributions. 581-587 - Michael A. Siani, David Weininger, Jeffrey M. Blaney:
CHUCKLES: A method for representing and searching peptide and peptoid sequences on both monomer and atomic levels. 588-593 - Kenji Okada:
Application of Direct Phasing Methods for Crystal Structure Analysis Using PCs. 2. Automation of the Symbolic-Addition Method. 594-600 - Todd M. Nelson, Peter C. Jurs:
Prediction of Aqueous Solubility of Organic Compounds. 601-609 - M. Leonor Contreras, Roberto Rozas, R. Valdivia:
Exhaustive Generation of Organic Isomers. 3. Acyclic, Cyclic, and Mixed Compounds. 610-616 - Michael E. Sigman, Stephen S. Rives:
Prediction of Atomic Ionization Potentials I-III Using an Artificial Neural Network. 617-620 - Krishnan Balasubramanian:
Computational Techniques for the Automorphism Groups of Graphs. 621-626 - Stephen R. Heller, Douglas W. Bigwood, Willie E. May:
Expert Systems for Evaluating Physicochemical Property Values. 1. Aqueous Solubility. 627-636 - Seymour B. Elk:
A Simplified Algorithm Using Base 5 Numbers To Assign Canonical Names to Cata-Condensed Polybenzenes. 637-640 - Dusanka Janezic, Roman Trobec:
Parallelization of an Implicit Runge-Kutta Method for Molecular Dynamics Integration. 641-646 - Lemont B. Kier, Chao-Kun Cheng:
A Cellular Automata Model of Water. 647-652 - Todd M. Miller, Jan-Willem Boiten, Martin A. Ott, Jan H. Noordik:
Organic reaction database translation from REACCS to ORAC. 653-660 - Andrew R. Leach:
An Algorithm To Directly Identify a Molecule's "Most Different" Conformations. 661-670 - Charles H. Reynolds:
Combined Molecular Orbital and Group Additivity Approach for Modeling Thermochemical Properties: Application to Hydrazides. 671-675
Volume 34, Number 4, July 1994
- Michel Carabedian, Jacques-Emile Dubois:
Inferring Extended Virtual Knowledge from an EPIOS Conversion Graph of Overlapping Substructures. 701-706 - Peter Langer, Arthur J. C. Wilson:
Online User Needs in Chemical Information. 707-713 - Andreas Barth, Ulla Westermann, Beate Pasucha:
Messenger and S4: A Comparison of Structure Search Systems. 714-722 - Jean-Marc Nuzillard:
Quick Method for Anti-Bredt Structure Detection. 723-724 - St. Thomas, D. Stroehl, Erich Kleinpeter:
Computer Application of an Incremental System for Calculating 13C NMR Spectra of Aromatic Compounds. 725-729 - Huixiao Hong, Xin Xinquan:
ESSESA: An Expert System for Structure Elucidation from Spectra. 4. Canonical Representation of Structures. 730-734 - Kimito Funatsu, Binod P. Acharya, Shin-ichi Sasaki:
Application of a digital 1H-NMR spectrum to the survival test of substructures and the assignment test. 735-744 - Kimito Funatsu, Minoru Nishizaki, Shin-ichi Sasaki:
Introduction of NOE data to an automated structure elucidation system, CHEMICS. Three-dimensional structure elucidation using the distance geometry method. 745-751 - Gilles Klopman, Ju-Yun Li, Shaomeng Wang, Mario Dimayuga:
Computer Automated log P Calculations Based on an Extended Group Contribution Approach. 752-781 - Pierre Hansen, Brigitte Jaumard, Catherine Lebatteux, Maolin Zheng:
Coding Chemical Trees with the Centered N-tuple Code. 782-790 - Ralph Gautzsch, Peter Zinn:
List Operations on Chemical Graphs. 5. Implementation of Breadth-First Molecular Path Generation and Application in the Estimation of Retention Index Data and Boiling Points. 791-800 - Lionello Pogliani:
On a Graph Theoretical Characterization of Cis/Trans Isomers. 801-804 - Chen Peng, Shengang Yuan, Chongzhi Zheng, Yongzheng Hui:
Efficient Application of 2D NMR Correlation Information in Computer-Assisted Structure Elucidation of Complex Natural Products. 805-813 - Chen Peng, Shengang Yuan, Chongzhi Zheng, Yongzheng Hui, Houming Wu, Kan Ma, Xiuwen Han:
Application of Expert System CISOC-SES to the Structure Elucidation of Complex Natural Products. 814-819 - Torsten Alvager, George Graham, David Hutchison, James Westgard:
Standard Genetic Code Degeneracies from Maximum Information Calculations. 820-821 - Renzo Balducci, Robert S. Pearlman:
Efficient exact solution of the ring perception problem. 822-831 - Andrei A. Gakh, Elena G. Gakh, Bobby G. Sumpter, Donald W. Noid:
Neural Network-Graph Theory Approach to the Prediction of the Physical Properties of Organic Compounds. 832-839 - Chang-Yu Hu, Lu Xu:
A new scheme for assignment of a canonical connection table. 840-844 - Takashi Nakayama:
Semantic dictionary for substructure matching of chemical structures with general descriptors. 845-853 - David Rogers, Anton J. Hopfinger:
Application of Genetic Function Approximation to Quantitative Structure-Activity Relationships and Quantitative Structure-Property Relationships. 854-866 - Seema Mendiratta, A. K. Madan:
Structure-Activity Study on Antiviral 5-Vinylpyrimidine Nucleoside Analogs Using Wiener's Topological Index. 867-871 - Wolf-Dietrich Ihlenfeldt:
An efficient approach toward a flexible and general knowledge definition and program control language system for a synthesis-planning program. 872-880 - Paul R. Sebastian, David E. Booth, Michael Y. Hu:
Using Polynomial Smoothing and Data Bounding for the Detection of Adverse Process Changes in a Chemical Process. 881-889 - Bruno Bienfait:
Applications of High-Resolution Self-Organizing Maps to Retrosynthetic and QSAR Analysis. 890-898 - István Lukovits, Wolfgang Linert:
A Novel Definition of the Hyper-Wiener Index for Cycles. 899-902 - Jon Brunvoll, Bjørg N. Cyvin, Sven J. Cyvin:
Mono-Q-Polyhexes with Q Larger than 6: Polygonal Systems Representing a Class of Polycyclic Conjugated Hydrocarbons. 903-911 - Ivan Gutman:
Frequency of even and odd numbers in distance matrixes of bipartite graphs. 912-914