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ORCIDJournal of Chemical Information and Computer Sciences, Volume 37
Volume 37, Number 1, January 1997
- Robert D. Brown, Yvonne C. Martin:
The Information Content of 2D and 3D Structural Descriptors Relevant to Ligand-Receptor Binding. 1-9
- Daniel M. C. Domine, James Devillers, Dietrich Wienke, Lutgarde M. C. Buydens:
ART 2-A for Optimal Test Series Design in QSAR. 10-17 - David B. Turner, Simon M. Tyrrell, Peter Willett:
Rapid Quantification of Molecular Diversity for Selective Database Acquisition. 18-22 - Claire M. R. Ginn, David B. Turner, Peter Willett, Allan M. Ferguson, Trevor W. Heritage:
Similarity Searching in Files of Three-Dimensional Chemical Structures: Evaluation of the EVA Descriptor and Combination of Rankings Using Data Fusion. 23-37 - John H. Van Drie:
"Shrink-Wrap" Surfaces: A New Method for Incorporating Shape into Pharmacophoric 3D Database Searching. 38-42 - Pierre Benichou, Christine Klimczak, Philippe Borne:
Handling Genericity in Chemical Structures Using the Markush Darc Software. 43-53 - Paul E. Blower Jr., Glenn J. Myatt, Michael W. Petras:
Exploring Functional Group Transformations on CASREACT. 54-58 - Geoffrey M. Downs, John M. Barnard:
Techniques for Generating Descriptive Fingerprints in Combinatorial Libraries. 59-61 - Burton A. Leland, Bradley D. Christie, James G. Nourse, David L. Grier, Raymond E. Carhart, Tim Maffett, Steve M. Welford, Dennis H. Smith:
Managing the Combinatorial Explosion. 62-70 - Sheila Ash, Malcolm A. Cline, R. Webster Homer, Tad Hurst, Gregory B. Smith:
SYBYL Line Notation (SLN): A Versatile Language for Chemical Structure Representation. 71-79 - Mathew Hahn:
Three-Dimensional Shape-Based Searching of Conformationally Flexible Compounds. 80-86 - Thierry Laidboeur, Daniel Cabrol-Bass, Ovidiu Ivanciuc:
Determination of Topo-Geometrical Equivalence Classes of Atoms. 87-91 - Alan H. Lipkus:
A Ring-Imbedding Index and Its Use in Substructure Searching. 92-97 - Martin A. Ott
, Jan H. Noordik:
Long-Range Strategies in the LHASA Program: The Quinone Diels-Alder Transform. 98-108 - Anikó Simon, A. Peter Johnson:
Recent Advances in the CLiDE Project: Logical Layout Analysis of Chemical Documents. 109-116 - Christian A. G. Tonnelier, John Fox, Philip N. Judson, Paul J. Krause, Nicola Pappas, Mukesh Patel:
Representation of Chemical Structures in Knowledge-Based Systems: The StAR System. 117-123 - Martin G. Grigorov, Jacques Weber, Jean M. J. Tronchet, Charles W. Jefford, Wilburn K. Milhous, Djordje Maric:
A QSAR Study of the Antimalarial Activity of Some Synthetic 1, 2, 4-Trioxanes. 124-130 - Rainer Moll:
Reaction Databases and Synthesis Planning-Combined Application and Synergetic Effects. 131-133 - Wendy A. Warr:
Combinatorial Chemistry and Molecular Diversity. An Overview. 134-140 - John M. Barnard, Geoffrey M. Downs:
Chemical Fragment Generation and Clustering Software. 141-142 - Glen A. Hopkinson:
The Accord Component Software Approach. 143-145 - Martin G. Hicks:
Surfing the Organic Chemistry Hyperdocument with CrossFire plus Reactions1. 146-147 - Nigel Greene:
Computer Software for Risk Assessment. 148-150 - Horst Bögel, Joerg Dettmann:
StrukEd-The Structural Chemistry Interface. 151-153 - Gertraud Griepke:
Chemical Databases from Springer Verlag. 154-155
Volume 37, Number 2, March 1997
- M. M. S. Karki, Kailash C. Garg:
Bibliometrics of Alkaloid Chemistry Research in India. 157-161 - Seymour B. Elk:
Fundamental Difference That Exists between Synthetic versus Analytic Chemical Nomenclature. 162-164 - John L. Schultz, Edward S. Wilks:
Multiple-Level Polymer Registration in the DuPont SCION Database. 165-170 - Edward S. Wilks:
Polymer Nomenclature and Structure: A Comparison of Systems Used by CAS, IUPAC, MDL, and DuPont, 1. Regular Single-Strand Organic Polymers. 171-192 - Edward S. Wilks:
Polymer Nomenclature and Structure: A Comparison of Systems Used by CAS, IUPAC, MDL, and DuPont, 2. Aftertreated (Post-treated), Alternating/Periodic, and Block Polymers. 193-208 - Edward S. Wilks:
Polymer Nomenclature and Structure: A Comparison of Systems Used by CAS, IUPAC, MDL, and DuPont, 3. Comb/Graft, Cross-Linked, and Dendritic/Hyperconnected/Star Polymers. 209-223 - Edward S. Wilks:
Polymer Nomenclature and Structure: A Comparison of Systems Used by CAS, IUPAC, MDL, and DuPont, 4. Stereochemistry, Inorganic, Coordination, Double-Strand, Polysiloxanes, Oligomers, Telomers. 224-235 - John Grznar, David E. Booth, Paul R. Sebastian:
The Use of Robust Smoothers in Nuclear Material Safeguards. 236-240 - John Grznar, David E. Booth, Paul R. Sebastian:
A Robust Smoothing Approach to Statistical Process Control. 241-248 - Robert C. Schweitzer, Gary W. Small:
Automated Spectrum Simulation Methods for Carbon-13 Nuclear Magnetic Resonance Spectroscopy Based on Database Retrieval and Model-Building Strategies. 249-257 - Ronald G. Forsythe Jr., Michael L. Mavrovouniotis:
Model Reduction in the Computational Modeling of Reaction Systems. 258-264 - Véronique Stoven, Jean-Philippe Annereau, Marc-André Delsuc, Jean Y. Lallemand:
A New N-Channel Maximum Entropy Method in NMR for Automatic Reconstruction of "Decoupled Spectra" and J-Coupling Determination. 265-272 - Vikas Sharma, Reena Goswami, A. K. Madan:
Eccentric Connectivity Index: A Novel Highly Discriminating Topological Descriptor for Structure-Property and Structure-Activity Studies. 273-282 - István Lukovits, Marko Razinger:
On Calculation of the Detour Index. 283-286 - Sebastián Ventura, Manuel Silva, Dolores Pérez-Bendito, César Hervás:
Computational Neural Networks in Conjunction with Principal Component Analysis for Resolving Highly Nonlinear Kinetics. 287-291 - Mircea V. Diudea:
Indices of Reciprocal Properties or Harary Indices. 292-299 - Mircea V. Diudea:
Cluj Matrix Invariants. 300-305 - Kiyoshi Hasegawa, Yoshikatsu Miyashita, Kimito Funatsu:
GA Strategy for Variable Selection in QSAR Studies: GA-Based PLS Analysis of Calcium Channel Antagonists. 306-310 - Chang-Yu Hu, Lu Xu:
Developing Molecular Identification Numbers by an All-Paths Method. 311-315 - Horst Bögel, Sven Hansen, Ulf Laube:
Visualization of Regional Properties of Hardness and Softness in Molecules. 316-319 - Ernesto Estrada:
Spectral Moments of the Edge-Adjacency Matrix of Molecular Graphs, 2. Molecules Containing Heteroatoms and QSAR Applications. 320-328 - Gilles Klopman, Meihua Tu, Joseph Talafous:
META, 3. A Genetic Algorithm for Metabolic Transform Priorities Optimization. 329-334 - Torsten Alvager, George Graham, David Hutchison, James Westgard:
Neural Network Method To Analyze Data Compression in DNA and RNA Sequences. 335-337 - Daniel Svozil, Jirí G. K. Sevvík, Vladimir Kvasnicka:
Neural Network Prediction of the Solvatochromic Polarity/Polarizability Parameter PiH2[S_EL2;quad] . 338-342 - Tom E. Simos:
An Exponentially Fitted Method for the Numerical Solution of the Schrödinger Equation. 343-348 - Ivan Gutman, Wolfgang Linert, István Lukovits, Andrey A. Dobrynin:
Trees with Extremal Hyper-Wiener Index: Mathematical Basis and Chemical Applications. 349-354 - Ljiljana Pavlovic, Ivan Gutman:
Wiener Numbers of Phenylenes: An Exact Result. 355-358 - Kuo-Bin Li, Bryan C. Sanctuary:
Automated Resonance Assignment of Proteins Using Heteronuclear 3D NMR, 1. Backbone Spin Systems Extraction and Creation of Polypeptides. 359-366 - K. Yip, Kin Y. Tam, Ka Fai Cedric Yiu:
An Efficient Method of Determining Diffusion Coefficients Using Eigenfunction Expansions. 367-371 - Nathalie Todeschi, Josyane Gharbi-Benarous, Veerappan Arulmozhi, Francine Acher, Robert Azerad, Jean-Pierre Girault:
Conformational Study in Water by NMR and Molecular Modeling of -Methyl-Amino Acid: Differential Conformational Properties of -Cyclic and -Methylglutamic Acid. 372-385 - Paul G. Seybold, Lemont B. Kier, Chao-Kung Cheng:
Simulation of First-Order Chemical Kinetics Using Cellular Automata. 386-391 - Juan M. Luco, Ferdinando H. Ferretti:
QSAR Based on Multiple Linear Regression and PLS Methods for the Anti-HIV Activity of a Large Group of HEPT Derivatives. 392-401 - Michel Carabedian:
SpecSolv: Artificially Intelligent or Artificially Innovative?. 402-403 - Martin Will, Joachim R. Richert:
SpecSolv-An Innovation at Work. 403-404 - Ovidiu Ivanciuc:
CODESSA Version 2.13 for Windows. 405-406 - Teri Lynn Herbert:
Review of Pro-Cite 3 for Windows. 407-408 - Daniel J. Berger:
ChemWindow DB (4.0). 409 - Pamela J. Scott:
EndNote Plus 2.1 for Windows 3.1. 410 - Mary L. Swift:
GraphPad Prism, Data Analysis, and Scientific Graphing. 411-412 - Knut Baumann:
Accord for Excel. 413-414 - Gordon G. Cash:
Classical and Three-Dimensional QSAR in Agro-chemistry. Edited by Corwin Hansch and Toshio Fujita. ACS Symposium Series 606. American Chemical Society: Washington, 1995, x + 342 pp, ISBN 0-8412-3321-7. 415 - Jayashri Nagaraja:
World Databases in Chemistry. Edited by C. J. Armstrong. World Databases Series. Bowker Saur: NJ, 1996, 1200 pages, ISBN 1-85739-101-2. 415 - Matthew Clark:
Computer-Aided Molecular Design. Theory and Practice. By Jean-Pierre Doucet and Jacques Weber. Academic Press: San Diego, 1996, 457 pp, ISBN 0-12-221285-1. 415-416 - Charles E. Gragg:
Computational Chemistry Using the PC. By Donald W. Rogers. VCH: New York, 1994, 247 pp, ISBN 1-56081-672-4. 416 - Narinder Singh:
Molecular Modeling from Virtual Tools to Real Problems . Edited by Thomas F. Kumosinski and Michael N. Liebman. ACS Symposium Series 576, American Chemical Society: Washington, DC, 1994, 516 pp, ISBN 0-8412-3042-0. 416
Volume 37, Number 3, May 1997
- Terri K. Attwood, H. Avison, Michael E. Beck, Maria C. Bewley, Alan J. Bleasby, F. Brewster, P. Cooper, Kirill Degtyarenko, A. J. Geddes, Darren R. Flower, M. P. Kelly, Shaun Lott, K. M. Measures, David J. Parry-Smith, D. N. Perkins, Philip Scordis, David Scott, C. Worledge:
The PRINTS Database of Protein Fingerprints: A Novel Information Resource for Computational Molecular Biology. 417-424 - John L. Schultz, Edward S. Wilks:
Hierarchical Polymer Registration and Source-Based/Structure-Based Correlative Search Capability via a "Hub Concept". 425-435 - John L. Schultz, Edward S. Wilks:
Improved Indexing of Chemical Abstracts Service Post-Treated Polymers. 436-442 - Malcolm J. McGregor, Peter V. Pallai:
Clustering of Large Databases of Compounds: Using the MDL "Keys" as Structural Descriptors. 443-448 - Christoph Steinbeck, Kurt Berlin, Clemens Richert:
MASP-A Program Predicting Mass Spectra of Combinatorial Libraries. 449-457 - Norah E. Robertson, Gonzalo R. Hidalgo:
Approaching Experimental Ionization Energies of Atoms. An Extension to 3d Electrons. 458-459 - Jon Brunvoll, Bjørg N. Cyvin, Sven J. Cyvin:
Enumeration of Unbranched Catacondensed Polygonal Systems: General Solution for Two Kinds of Polygons. 460-466 - Kuo-Bin Li, Bryan C. Sanctuary:
Automated Resonance Assignment of Proteins Using Heteronuclear 3D NMR, 2. Side Chain and Sequence-Specific Assignment. 467-477 - Heidi L. Engelhardt, Peter C. Jurs:
Prediction of Supercritical Carbon Dioxide Solubility of Organic Compounds from Molecular Structure. 478-484 - Ovidiu Ivanciuc, Thierry Laidboeur, Daniel Cabrol-Bass:
Degeneracy of Topologic Distance Descriptors for Cubic Molecular Graphs: Examples of Small Fullerenes. 485-488 - Simona Golic Grdadolnik, P. Trebe, M. Kocevar, Tomaz Solmajer:
Structural Investigation of 5-Hydrazono-5, 6, 7, 8-tetrahydro-2H-1-benzopyran-2-ones and 5, 6, 7, 8-Tetrahydroquinoline-2, 5(1H)-diones. 489-494 - Rama K. Mishra, Swarna M. Patra:
Influence of the Hückel k Parameter on the Pairing of the Eigenvalues of Heteroconjugated Molecules. 495-500 - Michel R. L. Abadie, Jean Dayantis:
Monte Carlo Simulations of Free and Confined Walks in Reflecting Statistics. 501-509 - Horia F. Pop, Costel Sârbu:
The Fuzzy Hierarchical Cross-Clustering Algorithm. Improvements and Comparative Study. 510-516 - Sebastián Ventura, Manuel Silva, Dolores Pérez-Bendito, César Hervás:
Estimation of Parameters of Kinetic Compartmental Models by Use of Computational Neural Networks. 517-521 - Kenji Okada, Sachiko Okada:
A DIRECT-SEARCHER Automatic System (Version 3) for Some Organic Compounds Running on Personal Computers. 522-528 - Dejan Plavsic, Milan Soskic, Zorislav Dakovic, Ivan Gutman, Ante Graovac:
Extension of the Z Matrix to Cycle-Containing and Edge-Weighted Molecular Graphs. 529-534 - Harald Fripertinger:
The Three-Dimensional Cycle Index of the Leapfrog of a Polyhedron. 535-537 - Brooke E. Mitchell, Peter C. Jurs:
Prediction of Autoignition Temperatures of Organic Compounds from Molecular Structure. 538-547 - Lemont B. Kier, Lowell H. Hall:
The E-State as an Extended Free Valence. 548-552 - Jaroslaw Polanski:
The Receptor-like Neural Network for Modeling Corticosteroid and Testosterone Binding Globulins. 553-561 - Jirí Damborský, Michal Kutý, Miroslav Nemec, Jaroslav Koca:
A Molecular Modeling Study of the Catalytic Mechanism of Haloalkane Dehalogenase: 1. Quantum Chemical Study of the First Reaction Step. 562-568 - Gilles Klopman, Congmei Ding, Orest T. Macina:
Computer Aided Olive Oil-Gas Partition Coefficient Calculations. 569-575 - Dimitris K. Agrafiotis:
On the Use of Information Theory for Assessing Molecular Diversity. 576-580 - Dragan Amic, Dusanka Davidovic-Amic, Drago Beslo, Bono Lucic, Nenad Trinajstic:
The Use of the Ordered Orthogonalized Multivariate Linear Regression in a Structure-Activity Study of Coumarin and Flavonoid Derivatives as Inhibitors of Aldose Reductase. 581-586 - Ovidiu Ivanciuc, Jean-Pierre Rabine, Daniel Cabrol-Bass, Annick Panaye, Jean-Pierre Doucet:
13C NMR Chemical Shift Prediction of the sp3 Carbon Atoms in the Position Relative to the Double Bond in Acyclic Alkenes. 587-598 - Richard A. Lewis, Jonathan S. Mason, Iain M. McLay:
Similarity Measures for Rational Set Selection and Analysis of Combinatorial Libraries: The Diverse Property-Derived (DPD) Approach. 599-614 - Renxiao Wang, Ying Fu, Luhua Lai:
A New Atom-Additive Method for Calculating Partition Coefficients. 615-621 - Alexandre Hocquet:
Alchemy 2000 Version 1.00 for Windows: A Review. 622-623 - Stephen R. Heller:
Symantec ACT! 3.0 for Windows 95. 624 - Zahra Behdadfar Kamarei:
Parallel Computing in Computational Chemistry. Edited by Timothy G. Mattson. ACS Symposium Series 592. American Chemical Society: Washington, DC, 1995, viii + 222 pp, ISBN 0-8412-3166-4.. 625 - Robert E. Buntrock:
Electronic Conference on Trends in Organic Chemistry: ECTOC-1/CD. June 12-July 7, 1995. Edited by Henry S. Rzepa, Jonathan M. Goodman, Christopher Leach. The Royal Society of Chemistry: London, 1996, CD-ROM disk. 625 - Matthew Clark:
Introduction to Theoretical Organic Chemistry and Molecular Modeling. William B. Smith. VCH: New York, 1996, 192 pp, ISBN 1-56081-937-5. 625 - Veronica Calderhead:
The Information Revolution: Impact on Science and Technology. Edited by J.-E. Dubois and N. Gershon. Springer: Berlin, 1996, 273 pp, ISBN: 3-540-60855-9. 625-626 - Venkat K. Raman:
Reviews in Computational Chemistry, Volume 8. Edited by Kenny B. Lipkowitz and Donald B. Boyd. VCH Publishers, New York, NY, 324 pp, June 1996, ISBN 1-56081-929-4. 626 - Milan Randic:
Genetic Algorithms in Molecular Modeling. Edited by James Devillers. Academic Press: London, 1996, xi + 327 pp, ISBN 0-12-213810-4. 626-627 - Narinder Singh:
Computer Software Applications in Chemistry. By Peter C. Jurs. Second Edition. John Wiley & Sons, Inc.: New York, 1996, 291 pp, ISBN 0-471-10587-2. 627-628 - Robert E. Buntrock:
Online Searching: A Scientists's Perspective. A Guide for the Chemical and Life Sciences . Damon D. Ridley. John Wiley & Sons, 1996, 344+xx pp, ISBN 0-471-96520-0. 628 - Alexandru T. Balaban:
Neural Networks in QSAR and Drug Design. Edited by J. Devillers. Volume 2 in the Series: Principles of QSAR and Drug Design. Academic Press: San Diego, 1996, 284 pp. ISBN 0-12-213815-5. 628-629 - Alexandru T. Balaban, Xiaoyu Liu, Douglas J. Klein, Darko Babic, Thomas G. Schmalz, William A. Seitz, Milan Randic:
Graphic Invariants for Fullerenes [J. Chem. Inf. Comput. Sci 35, 396-404 (1995)]. 630
Volume 37, Number 4, July 1997
- Nenad Trinajstic, Sonja Nikolic, Bono Lucic, Dragan Amic, Zlatko Mihalic:
The Detour Matrix in Chemistry. 631-638 - George W. A. Milne:
Mathematics as a Basis for Chemistry. 639-644 - Alexandru T. Balaban:
From Chemical Topology to 3D Geometry. 645-650 - Subhash C. Basak, Brian D. Gute, Gregory D. Grunwald:
Use of Topostructural, Topochemical, and Geometric Parameters in the Prediction of Vapor Pressure: A Hierarchical QSAR Approach. 651-655 - Douglas J. Klein, Darko Babic:
Partial Orderings in Chemistry. 656-671 - Milan Randic:
On Characterization of Chemical Structure. 672-687 - Keiichiro Ozawa, Toshimasa Yasuda, Shinsaku Fujita:
Substructure Search with Tree-Structured Data. 688-695 - Seymour B. Elk:
Uniparametricity-Why a Canonical Ordering (and a Consistent Nomenclature) for Organic Compounds Continues To Evade Us. 696-700 - Yunde Xiao, Yuanyuan Qiao, Jinpei Zhang, Shaofan Lin, Weidong Zhang:
A Method for Substructure Search by Atom-Centered Multilayer Code. 701-704 - Susanne Bauerschmidt, Johann Gasteiger:
Overcoming the Limitations of a Connection Table Description: A Universal Representation of Chemical Species. 705-714 - Igor I. Baskin, Vladimir A. Palyulin, Nikolai S. Zefirov:
A Neural Device for Searching Direct Correlations between Structures and Properties of Chemical Compounds. 715-721 - Robert Martin Nemba, Maurice Fah:
Application of the Sieve Method to the Enumeration of Stable Stereo and Position Isomers of a Series of Deoxycyclitols. 722-725 - St. Thomas, I. Brühl, D. Heilmann, Erich Kleinpeter:
13C NMR Chemical Shift Calculations for Some Substituted Pyridines: A Comparative Consideration. 726-730