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ORCIDJournal of Chemical Information and Computer Sciences, Volume 33
Volume 33, Number 1, January 1993
- J. Gilbert Kaufman:
Physiognomy of numeric/factual chemical and material property data. 2-5 - Jack H. Westbrook:
Problems in the computerization of chemical information: capture of tabular and graphical data. 6-17 - Charles E. Gragg:
Recent ASTM standardization developments for chemical information. 18-21 - Anthony J. Barrett:
Socioeconomic aspects of materials data: serving the user. 22-26 - Charles W. Moulton:
Composition: a critical property for chemical and material databases. 27-30 - Gordon H. Wood, John R. Rodgers, S. Roger Gough:
Operation of an international data center: Canadian Scientific Numeric Database Service. 31-35 - C. Y. Ho, H. H. Li:
Numerical databases on materials property data at CINDAS/Purdue University. 36-45 - V. J. Drago, J. G. Kaufman:
Technical features of the Chemical and Materials Property Data Network services on STN International. 46-51 - Andreas Barth
:
SpecInfo: An integrated spectroscopic information system. 52-58 - J. T. Staley:
Personal computer programs to generate reference diffraction patterns. 59-69 - Tadeusz Marek Krygowski:
Crystallographic studies of inter- and intramolecular interactions reflected in aromatic character of .pi.-electron systems. 70-78 - Ramaswamy Nilakantan, Norman Bauman, R. Venkataraghavan:
New method for rapid characterization of molecular shapes: applications in drug design. 79-85 - Joel F. Studebaker:
Computers in the new drug application process. 86-94 - Donald J. Polton:
A nonunique path connectivity matrix. 95-101 - Ekaterina Gordeeva, Alan R. Katritzky, Vladimir V. Shcherbukhin, Nikolai S. Zefirov:
Rapid conversion of molecular graphs to three-dimensional representation using the MOLGEO program. 102-111 - Andrew C. Good, W. Graham Richards:
Rapid evaluation of shape similarity using Gaussian functions. 112-116 - Jerry Ray Dias:
Notes on constant-isomer series. 117-127 - Martin J. Schweiger:
Automatic assignment of molecule keywords. 128-130 - Heinz P. Kollig, Brenda E. Kitchens, Karen J. Hamrick:
FATE, the environmental fate constants information database. 131-134 - Brian T. Luke:
Displaying the structure of molecules by multidimensional plots of their torsion angles. 135-142 - Lemont B. Kier, Lowell H. Hall, Jack W. Frazer:
Design of molecules from quantitative structure-activity relationship models. 1. Information transfer between path and vertex degree counts. 143-147 - Lowell H. Hall, Lemont B. Kier, Jack W. Frazer:
Design of molecules from quantitative structure-activity relationship models. 2. Derivation and proof of information transfer relating equations. 148-152 - Bojan Mohar, Darko Babic, Nenad Trinajstic:
A novel definition of the Wiener index for trees. 153-154 - Marissa A. Hendrickson, Marc C. Nicklaus, George W. A. Milne, Daniel W. Zaharevitz:
CONCORD and CAMBRIDGE: comparison of computer generated chemical structures with x-ray crystallographic data. 155-163 - Tibor Braun, Wolfgang Glänzel, Hajnalka Maczelka, Sándor Zsindely:
Image of analytical chemistry as reflected in the Analytical Abstracts database: Journal coverage, concentration, and dispersion of the analytical literature. 164-173 - John S. Delaney, Anne Mullaley, Graham W. Mullier, Graham J. Sexton, Robin Taylor, Russell C. Viner:
Rapid construction of data tables for quantitative structure-activity relationship studies. 174-178
Volume 33, Number 2, March 1993
- Peter E. Barker, Leslie Bretherick, Frank A. A. Kay:
Problems and solutions in the development of hard and soft versions of a chemical reaction hazards database. 184-192 - Milan Kunz:
About metrics of bibliometrics. 193-196 - Marko Razinger, Krishnan Balasubramanian, Morton E. Munk:
Graph automorphism perception algorithms in computer-enhanced structure elucidation. 197-201 - D. Ricard, Claude Cachet, Daniel Cabrol-Bass, Thomas P. Forrest:
Neural network approach to structural feature recognition from infrared spectra. 202-210 - C. Duvenbeck, Peter Zinn:
List operations on chemical graphs. 3. Development of vertex and edge models for fitting retention index data. 211-219 - C. Duvenbeck, Peter Zinn:
List operations on chemical graphs. 4. Using edge models for prediction of retention index data. 220-230 - Wolfgang R. Mueller, Klaus Szymanski, Jan V. Knop, Zlatko Mihalic, Nenad Trinajstic:
The walk ID number revisited. 231-233 - Paul R. West, Andrew J. Mort:
"SpectraGraph" and "SpectraSort": Mass spectral display and interpretation software for the Macintosh. 234-239 - Harry P. Schultz, Tor P. Schultz:
Topological organic chemistry. 6. Graph theory and molecular topological indexes of cycloalkanes. 240-244 - Ron Wehrens, Carlos B. Lucasius, Lutgarde M. C. Buydens, Gerrit Kateman:
Sequential assignment of 2D-NMR spectra of proteins using genetic algorithms. 245-251 - Dusanka Janezic, Bojan Orel:
Implicit Runge-Kutta method for molecular dynamics integration. 252-257 - Annick Panaye, Jean-Pierre Doucet, Bo Tao Fan:
Topological approach of carbon-13 NMR spectral simulation: Application to fuzzy substructures. 258-265 - Mario Marsili, Heinz Saller:
ANALOGS: a computer program for the design of multivariate sets of analog compounds. 266-269 - Amiram Goldblum, Anwar Rayan, Amit Fliess, Meir Glick:
Extending crystallographic information with semiempirical quantum mechanics and molecular mechanics: A case of aspartic proteinases. 270-274 - Gordon G. Cash, Joseph J. Breen:
Correlation of graph-theoretical parameters with biological activity. 275-279
Volume 33, Number 3, May 1993
- Stephen R. Heller:
Chemical information activities: What the future holds. 284-291 - Aleksandar Sabljic, Davor Horvatic:
GRAPH III: A computer program for calculating molecular connectivity indices on microcomputers. 292-295 - Gyula Tasi, István Pálinkó, Levente Nyerges, Pal Fejes, Horst Foerster:
Calculation of electrostatic potential maps and atomic charges for large molecules. 296-299 - Cyndi W. Porter, Roger W. Strassburg, Kenneth Bower, Charles Bower, Robert Ferrante, Dean Frate:
Advanced technology: Multimedia in a large class. 300-302 - Kenneth L. Ratzlaff, David VanderVelde:
Development of a Fourier transform NMR Instrument simulator. 303-309 - Jiaju Zhou, Qian Xie, Dunming Sun, Guirong Xie, Lingxiao Cao, Zhihong Xu:
Structure-activity relationships on pesticides: A development in methodology and its software system. 310-319 - Jean-Pierre Doucet, Annick Panaye, E. Feuilleaubois, P. Ladd:
Neural networks and carbon-13 NMR shift prediction. 320-324 - Yehudit Judy Dori, Nitza Barnea:
A computer-aided instruction module on polymers. 325-331 - Rupika Delgoda, James Douglas Pulfer:
Application of pattern recognition techniques to mass spectrometric data for sequencing C-terminal peptide residue series. 332-337 - P. Ibison, M. Jacquot, F. Kam, A. G. Neville, Richard W. Simpson, Christian A. G. Tonnelier, T. Venczel, A. Peter Johnson:
Chemical literature data extraction: The CLiDE Project. 338-344 - Dorit Arad, Racheli Kreisberg, Michael Shokhen:
Structural and mechanistic aspects of 3C proteases from the picornavirus family. 345-349 - Geert J. Postma, Gerrit Kateman:
A systematic representation of analytical chemical actions. 350-368 - John D. Holliday, Geoffrey M. Downs, Valerie J. Gillet, Michael F. Lynch:
Computer storage and retrieval of generic chemical structures in patents. 15. Generation of topological fragment descriptors from nontopological representations of generic structure components. 369-377 - Irene Luque Ruiz, Jrene L. Cruz Soto, Miguel Ángel Gómez-Nieto:
Inorganic chemical knowledge representation using dynamic data structures. 378-384 - Johann Gasteiger, Klaus-Peter Schulz, C. Kredler:
Analysis of the reactivity of single bonds in aliphatic molecules by statistical and pattern recognition methods. 385-394 - Klaus-Peter Schulz, Johann Gasteiger:
Elucidation of chemical reactivity using an associative memory system. 395-406 - Otto Exner, Ivan Kramosil, Igor Vajda:
Mathematical evaluation of the fit of a theory with experimental data. 407-411 - P. Thangavel, Ponnambalam Venuvanalingam:
Algorithms for the computation of molecular distance matrix and distance polynomial of chemical graphs on parallel computers. 412-414 - Roger Attias:
Generative graphs and representation by induction of orders: the RIO general model of EURECAS. 415-420 - Alexandru T. Balaban, Mircea V. Diudea:
Real number vertex invariants: Regressive distance sums and related topological indexes. 421-428 - Alexandru T. Balaban, Xiaoyu Liu, Sven J. Cyvin, Douglas J. Klein:
Benzenoids with maximum Kekule structure counts for given numbers of hexagons. 429-436 - Pahala Simamora, Allan H. Miller, Samuel H. Yalkowsky:
Melting point and normal boiling point correlations: applications to rigid aromatic compounds. 437-440 - Lingran Chen, Wolfgang Robien:
Sophisticated algorithm for automatic extraction and analysis of substituent-induced chemical shift differences on carbon-13 NMR spectra. 441-446 - Lingran Chen, Wolfgang Robien:
Inherent limitations of linear additivity models for the estimation of carbon-13 NMR chemical shift values of polysubstituted benzenes: some new findings using the SCSD algorithm. 447-452 - Mark D. Jackson:
Modeling of numerical atomic electron density data with analytical functions. 453-457 - Arthur A. Eggert, Anthony T. Jacob, Catherine H. Middlecamp:
Converting chemical names to formulas: A second expert problem. 458-465 - Sven J. Cyvin, Bjørg N. Cyvin, Jon Brunvoll, Egil Brendsdal, Fuji Zhang, Xiaofeng Guo, Ratko Tosic:
Theory of polypentagons. 466-474 - Jun Xu, Bryan C. Sanctuary, B. N. Gray:
Automated extraction of spin coupling topologies from 2D NMR correlation spectra for protein proton resonance assignment. 475-489 - Jun Xu, Bryan C. Sanctuary:
CPA: Constrained partitioning algorithm for initial assignment of protein proton resonances from MQF-COSY. 490-500 - H. Feinberg, H. M. Greenblatt, G. Shoham:
Structural studies of the role of the active site metal in metalloenzymes. 501-516 - William G. Kofron, Ann D. Bolek:
The Aldrich Catalog on CD-ROM. 517-518 - Tracy Primich:
ALC: Active Library on Corrosion. 519-520 - Venkat K. Raman:
ConSystant and Chemeleon. 521-522 - Thomas H. Richardson:
STN Mentor Laboratory: A Review of Software. 523-524 - D. W. Bearden:
HyperChem release 2 for the silicon graphics workstation. 525-528
Volume 33, Number 4, July 1993
- John M. Barnard:
Substructure searching methods: Old and new. 532-538 - Alexander Bartmann, Helmut Maier, Dirk Walkowiak, Bernard Roth, Martin G. Hicks:
Substructure searching on very large files by using multiple storage techniques. 539-541 - Zoltan M. Nagy:
How can parallel algorithms help to find new sequential algorithms? 542-544 - Bradley D. Christie, Burton A. Leland, James G. Nourse:
Structure searching in chemical databases by direct lookup methods. 545-547 - William Fisanick, Kevin P. Cross, J. Christopher Forman, Andrew Rusinko III:
Experimental system for similarity and 3D searching of CAS registry substances. 1. 3D substructure searching. 548-559 - G. H. Kirby, Donald J. Polton:
Systematic chemical nomenclatures in the computer age. 560-563 - Paul E. van der Vet, Nicolaas J. I. Mars:
Structured system of concepts for storing, retrieving, and manipulating chemical information. 564-568 - T. Zhou, Thomas L. Isenhour, John C. Marshall:
Object-oriented programming applied to laboratory automation. 2. The object-oriented Chemical Information Manager for the Analytical Director. 569-576 - Geoffrey M. J. West:
Predicting phosphorus NMR shifts using neural networks. 577-589 - Yuyuan Yao, Lu Xu, Yiqiu Yang, Xiushun Yuan:
Study on structure-activity relationships of organic compounds: Three new topological indexes and their applications. 590-594 - H. Kavak, R. Esen:
Spectrum comparison of IR data taken from different spectrometers with various precision. 595-597 - Lowell H. Hall, Robert S. Dailey, Lemont B. Kier:
Design of molecules from quantitative structure-activity relationship models. 3. Role of higher order path counts: Path 3. 598-603 - Wentang Cheng, Ying Zhang, Feibai Yu:
New computer representation for chemical structures: Two-level compact connectivity tables. 604-608 - Suzanne E. Bell, W. C. Mead, R. D. Jones, Gary A. Eiceman, Robert G. Ewing:
Connectionist hyperprism neural network for the analysis of ion mobility spectra: An empirical evaluation. 609-615 - Leanne M. Egolf, Peter C. Jurs:
Prediction of boiling points of organic heterocyclic compounds using regression and neural network techniques. 616-625 - István Lukovits:
Frequency of even and odd numbers in distance matrixes of trees. 626-629 - Mariya I. Skvortsova, Igor I. Baskin, Olga L. Slovokhotova, Vladimir A. Palyulin, Nikolai S. Zefirov:
Inverse problem in QSAR/QSPR studies for the case of topological indexes characterizing molecular shape (Kier indices). 630-634 - Zhuming Ai, Yu Wei:
Knowledge based method for building molecular models. 635-638 - Marc C. Nicklaus, George W. A. Milne, Daniel W. Zaharevitz:
Chem-X and CAMBRIDGE. Comparison of computer generated chemical structures with x-ray crystallographic data. 639-646
Volume 33, Number 5, September 1993
- Roger Attias, Michel Petitjean:
Statistical analysis of atom topological neighborhoods and multivariate representations of a large chemical file. 649-656 - Bo Tao Fan, Annick Panaye, Jean-Pierre Doucet, Alain Barbu:
Ring perception. A new algorithm for directly finding the smallest set of smallest rings from a connection table. 657-662 - Laszlo Domokos:
Beilstein ring search system. 1. General design. 663-667 - Jun Xu, Suzana K. Straus, Bryan C. Sanctuary, Laird Trimble:
Automation of protein 2D proton NMR assignment by means of fuzzy mathematics and graph theory. 668-682 - Gerta Rücker, Christoph Rücker:
Counts of all walks as atomic and molecular descriptors. 683-695 - Theodore I. Bieber, Mark D. Jackson:
Applications of degree distribution. 1. (a) General discussion and computer generation of degree distributions. (b) Maximal degree distributions. 696-700 - Mark D. Jackson, Theodore I. Bieber:
Applications of degree distribution. 2. Construction and enumeration of isomers in the alkane series. 701-708 - Milan Randic, Xiaofeng Guo, T. Oxley, H. K. Krishnapriyan:
Wiener matrix: Source of novel graph invariants. 709-716 - John Figueras:
Morgan revisited. 717-718 - Simona Bohanec, Marko Perdih:
Symmetry of chemical structures: A novel method of graph automorphism group determination. 719-726 - Jan-Willem Boiten, Jan H. Noordik, Marinus B. Groen:
Cationic polyene cyclizations. A computer assisted synthesis approach. 727-735 - Hans Lohninger:
Evaluation of neural networks based on radial basis functions and their application to the prediction of boiling points from structural parameters. 736-744 - Bjørg N. Cyvin, Sven J. Cyvin, Jon Brunvoll:
New picture for constant-isomer series of benzenoids and related systems. 745-749 - Mary P. Bradley, Wendy Richardson, Gordon M. Crippen:
Deducing molecular similarity using Voronoi binding sites. 750-755 - Bruce L. Bush, Robert P. Sheridan:
PATTY: A programmable atom type and language for automatic classification of atoms in molecular databases. 756-762 - Elke Lang, Jürgen Brickmann:
Storage techniques and analysis tools founding a knowledge-based system for conformation prediction. 763-768 - Carlos Adriel Del Carpio, Yoshimasa Takahashi, Shin-ichi Sasaki:
Automatic identification and manipulation of receptor sites in proteins. 2. Electrostatic complementarity analysis for the evaluation and selection of candidate ligand receptor sites. 769-775 - Wolfgang Linert, Franz Renz:
Modeling crystal structures by numerical methods: a tool for practical structure analysis. 776-781 - Paul A. Edwards:
CHEMiCALC. The Chemistry Companion. 782-783 - Dale A. Johnson:
ChemWindow, Version 2.11. 784-786 - Gus J. Palenik:
ChemWindow. 787 - Kimberly Cousins:
ChemOffice Plus: A Package of Programs for Chemists. 788-789 - Loren D. Mendelsohn:
Chapman and Hall Dictionary of Organic Compounds on CD-ROM. 790-792 - C. H. Lochmuller:
Derive. 793 - Tilman Brodmeier, Ernö Pretsch:
MacSpec and ConvertIt. 794-795
Volume 33, Number 6, November 1993
- Hajime Tokuno:
Comparison of Markush structure databases. 799-804 - Robert Ponec:
Similarity approach to chemical reactivity. A simple criterion for discriminating between one-step and stepwise reaction mechanisms in pericyclic reactivity. 805-811 - Marko Razinger, Krishnan Balasubramanian, Marko Perdih, Morton E. Munk:
Stereoisomer generation in computer-enhanced structure elucidation. 812-825 - Barry K. Lavine, A. B. Stine, Howard Mayfield, Robert Gunderson:
Application of high-resolution computer graphics to pattern recognition analysis. 826-834 - Alan R. Katritzky, Ekaterina Gordeeva:
Traditional topological indexes vs electronic, geometrical, and combined molecular descriptors in QSAR/QSPR research. 835-857 - Ad H. M. Thiers, Jack A. M. Leunissen, Todd M. Miller, G. Schaftenaar, Jan H. Noordik:
Computational chemistry network services and user interfacing. 858-862 - Harry P. Schultz, Emily B. Schultz, Tor P. Schultz:
Topological organic chemistry. 7. Graph theory and molecular topological indexes of unsaturated and aromatic hydrocarbons. 863-867 - Pu Qian:
Two samples interleaved carbon hydrogen nitrogen microanalysis and its program design. 868-870 - Kenji Okada:
Application of automated structure analysis to some organic compounds using PCs. 1. Automated Patterson techniques. 871-878 - Jiri Pospichal, Vladimir Kvasnicka:
Fast evaluation of chemical distance by a simulated-annealing algorithm. 879-885 - Axel Drefahl, Martin Reinhard:
Similarity-based search and evaluation of environmentally relevant properties for organic compounds in combination with the group contribution approach. 886-895 - Ingvar C. Lagerstedt, Thomas Olsson:
A steric model for the prediction of stereoselectivity at carbonyl carbons in cyclic compounds. 896-904 - Eleanor M. Ricketts, John Bradshaw, Mike Hann, Fiona Hayes, Neil Tanna, David M. Ricketts:
Comparison of conformations of small molecule structures from the Protein Data Bank with those generated by Concord, Cobra, ChemDBS-3D, and Converter and those extracted from the Cambridge Structural Database. 905-925 - Gayle S. Baker:
CRC's Properties of Organic Compounds CD-ROM. 926-927 - G. Alan Schick:
Ami Pro 3.0 for Windows for Chemists. 928-929 - Richard W. Schwenz, David L. Pringle:
Word Perfect Presentations 2.0 for DOS. 930 - James L. Pazun:
Hyperchem release 3 for windows. 931-933
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