Journal of Chemical Information and Computer Sciences, Volume 37 (original) (raw)

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Volume 37, Number 1, January 1997

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    Robert D. Brown, Yvonne C. Martin:
    The Information Content of 2D and 3D Structural Descriptors Relevant to Ligand-Receptor Binding. 1-9
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    Daniel M. C. Domine, James Devillers, Dietrich Wienke, Lutgarde M. C. Buydens:
    ART 2-A for Optimal Test Series Design in QSAR. 10-17
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    David B. Turner, Simon M. Tyrrell, Peter Willett:
    Rapid Quantification of Molecular Diversity for Selective Database Acquisition. 18-22
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    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
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    John H. Van Drie:
    "Shrink-Wrap" Surfaces: A New Method for Incorporating Shape into Pharmacophoric 3D Database Searching. 38-42
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    Pierre Benichou, Christine Klimczak, Philippe Borne:
    Handling Genericity in Chemical Structures Using the Markush Darc Software. 43-53
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    Paul E. Blower Jr., Glenn J. Myatt, Michael W. Petras:
    Exploring Functional Group Transformations on CASREACT. 54-58
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    Geoffrey M. Downs, John M. Barnard:
    Techniques for Generating Descriptive Fingerprints in Combinatorial Libraries. 59-61
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    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
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    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
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    Mathew Hahn:
    Three-Dimensional Shape-Based Searching of Conformationally Flexible Compounds. 80-86
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    Thierry Laidboeur, Daniel Cabrol-Bass, Ovidiu Ivanciuc:
    Determination of Topo-Geometrical Equivalence Classes of Atoms. 87-91
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    Alan H. Lipkus:
    A Ring-Imbedding Index and Its Use in Substructure Searching. 92-97
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    Martin A. Ott, Jan H. Noordik:
    Long-Range Strategies in the LHASA Program: The Quinone Diels-Alder Transform. 98-108
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    Anikó Simon, A. Peter Johnson:
    Recent Advances in the CLiDE Project: Logical Layout Analysis of Chemical Documents. 109-116
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    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
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    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
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    Rainer Moll:
    Reaction Databases and Synthesis Planning-Combined Application and Synergetic Effects. 131-133
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    Wendy A. Warr:
    Combinatorial Chemistry and Molecular Diversity. An Overview. 134-140
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    John M. Barnard, Geoffrey M. Downs:
    Chemical Fragment Generation and Clustering Software. 141-142
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    Glen A. Hopkinson:
    The Accord Component Software Approach. 143-145
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    Martin G. Hicks:
    Surfing the Organic Chemistry Hyperdocument with CrossFire plus Reactions1. 146-147
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    Nigel Greene:
    Computer Software for Risk Assessment. 148-150
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    Horst Bögel, Joerg Dettmann:
    StrukEd-The Structural Chemistry Interface. 151-153
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    Gertraud Griepke:
    Chemical Databases from Springer Verlag. 154-155

Volume 37, Number 2, March 1997

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    M. M. S. Karki, Kailash C. Garg:
    Bibliometrics of Alkaloid Chemistry Research in India. 157-161
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    Seymour B. Elk:
    Fundamental Difference That Exists between Synthetic versus Analytic Chemical Nomenclature. 162-164
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    John L. Schultz, Edward S. Wilks:
    Multiple-Level Polymer Registration in the DuPont SCION Database. 165-170
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    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
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    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
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    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
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    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
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    John Grznar, David E. Booth, Paul R. Sebastian:
    The Use of Robust Smoothers in Nuclear Material Safeguards. 236-240
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    John Grznar, David E. Booth, Paul R. Sebastian:
    A Robust Smoothing Approach to Statistical Process Control. 241-248
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    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
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    Ronald G. Forsythe Jr., Michael L. Mavrovouniotis:
    Model Reduction in the Computational Modeling of Reaction Systems. 258-264
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    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
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    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
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    István Lukovits, Marko Razinger:
    On Calculation of the Detour Index. 283-286
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    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
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    Mircea V. Diudea:
    Indices of Reciprocal Properties or Harary Indices. 292-299
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    Mircea V. Diudea:
    Cluj Matrix Invariants. 300-305
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    Kiyoshi Hasegawa, Yoshikatsu Miyashita, Kimito Funatsu:
    GA Strategy for Variable Selection in QSAR Studies: GA-Based PLS Analysis of Calcium Channel Antagonists. 306-310
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    Chang-Yu Hu, Lu Xu:
    Developing Molecular Identification Numbers by an All-Paths Method. 311-315
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    Horst Bögel, Sven Hansen, Ulf Laube:
    Visualization of Regional Properties of Hardness and Softness in Molecules. 316-319
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    Ernesto Estrada:
    Spectral Moments of the Edge-Adjacency Matrix of Molecular Graphs, 2. Molecules Containing Heteroatoms and QSAR Applications. 320-328
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    Gilles Klopman, Meihua Tu, Joseph Talafous:
    META, 3. A Genetic Algorithm for Metabolic Transform Priorities Optimization. 329-334
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    Torsten Alvager, George Graham, David Hutchison, James Westgard:
    Neural Network Method To Analyze Data Compression in DNA and RNA Sequences. 335-337
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    Daniel Svozil, Jirí G. K. Sevvík, Vladimir Kvasnicka:
    Neural Network Prediction of the Solvatochromic Polarity/Polarizability Parameter PiH2[S_EL2;quad] . 338-342
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    Tom E. Simos:
    An Exponentially Fitted Method for the Numerical Solution of the Schrödinger Equation. 343-348
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    Ivan Gutman, Wolfgang Linert, István Lukovits, Andrey A. Dobrynin:
    Trees with Extremal Hyper-Wiener Index: Mathematical Basis and Chemical Applications. 349-354
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    Ljiljana Pavlovic, Ivan Gutman:
    Wiener Numbers of Phenylenes: An Exact Result. 355-358
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    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
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    K. Yip, Kin Y. Tam, Ka Fai Cedric Yiu:
    An Efficient Method of Determining Diffusion Coefficients Using Eigenfunction Expansions. 367-371
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    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
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    Paul G. Seybold, Lemont B. Kier, Chao-Kung Cheng:
    Simulation of First-Order Chemical Kinetics Using Cellular Automata. 386-391
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    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
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    Michel Carabedian:
    SpecSolv: Artificially Intelligent or Artificially Innovative?. 402-403
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    Martin Will, Joachim R. Richert:
    SpecSolv-An Innovation at Work. 403-404
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    Ovidiu Ivanciuc:
    CODESSA Version 2.13 for Windows. 405-406
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    Teri Lynn Herbert:
    Review of Pro-Cite 3 for Windows. 407-408
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    Daniel J. Berger:
    ChemWindow DB (4.0). 409
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    Pamela J. Scott:
    EndNote Plus 2.1 for Windows 3.1. 410
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    Mary L. Swift:
    GraphPad Prism, Data Analysis, and Scientific Graphing. 411-412
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    Knut Baumann:
    Accord for Excel. 413-414
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    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
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    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
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    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
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    Charles E. Gragg:
    Computational Chemistry Using the PC. By Donald W. Rogers. VCH: New York, 1994, 247 pp, ISBN 1-56081-672-4. 416
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    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

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    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
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    John L. Schultz, Edward S. Wilks:
    Hierarchical Polymer Registration and Source-Based/Structure-Based Correlative Search Capability via a "Hub Concept". 425-435
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    John L. Schultz, Edward S. Wilks:
    Improved Indexing of Chemical Abstracts Service Post-Treated Polymers. 436-442
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    Malcolm J. McGregor, Peter V. Pallai:
    Clustering of Large Databases of Compounds: Using the MDL "Keys" as Structural Descriptors. 443-448
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    Christoph Steinbeck, Kurt Berlin, Clemens Richert:
    MASP-A Program Predicting Mass Spectra of Combinatorial Libraries. 449-457
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    Norah E. Robertson, Gonzalo R. Hidalgo:
    Approaching Experimental Ionization Energies of Atoms. An Extension to 3d Electrons. 458-459
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    Jon Brunvoll, Bjørg N. Cyvin, Sven J. Cyvin:
    Enumeration of Unbranched Catacondensed Polygonal Systems: General Solution for Two Kinds of Polygons. 460-466
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    Kuo-Bin Li, Bryan C. Sanctuary:
    Automated Resonance Assignment of Proteins Using Heteronuclear 3D NMR, 2. Side Chain and Sequence-Specific Assignment. 467-477
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    Heidi L. Engelhardt, Peter C. Jurs:
    Prediction of Supercritical Carbon Dioxide Solubility of Organic Compounds from Molecular Structure. 478-484
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    Ovidiu Ivanciuc, Thierry Laidboeur, Daniel Cabrol-Bass:
    Degeneracy of Topologic Distance Descriptors for Cubic Molecular Graphs: Examples of Small Fullerenes. 485-488
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    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
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    Rama K. Mishra, Swarna M. Patra:
    Influence of the Hückel k Parameter on the Pairing of the Eigenvalues of Heteroconjugated Molecules. 495-500
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    Michel R. L. Abadie, Jean Dayantis:
    Monte Carlo Simulations of Free and Confined Walks in Reflecting Statistics. 501-509
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    Horia F. Pop, Costel Sârbu:
    The Fuzzy Hierarchical Cross-Clustering Algorithm. Improvements and Comparative Study. 510-516
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    Sebastián Ventura, Manuel Silva, Dolores Pérez-Bendito, César Hervás:
    Estimation of Parameters of Kinetic Compartmental Models by Use of Computational Neural Networks. 517-521
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    Kenji Okada, Sachiko Okada:
    A DIRECT-SEARCHER Automatic System (Version 3) for Some Organic Compounds Running on Personal Computers. 522-528
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    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
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    Harald Fripertinger:
    The Three-Dimensional Cycle Index of the Leapfrog of a Polyhedron. 535-537
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    Brooke E. Mitchell, Peter C. Jurs:
    Prediction of Autoignition Temperatures of Organic Compounds from Molecular Structure. 538-547
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    Lemont B. Kier, Lowell H. Hall:
    The E-State as an Extended Free Valence. 548-552
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    Jaroslaw Polanski:
    The Receptor-like Neural Network for Modeling Corticosteroid and Testosterone Binding Globulins. 553-561
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    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
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    Gilles Klopman, Congmei Ding, Orest T. Macina:
    Computer Aided Olive Oil-Gas Partition Coefficient Calculations. 569-575
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    Dimitris K. Agrafiotis:
    On the Use of Information Theory for Assessing Molecular Diversity. 576-580
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    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
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    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
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    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
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    Renxiao Wang, Ying Fu, Luhua Lai:
    A New Atom-Additive Method for Calculating Partition Coefficients. 615-621
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    Alexandre Hocquet:
    Alchemy 2000 Version 1.00 for Windows: A Review. 622-623
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    Stephen R. Heller:
    Symantec ACT! 3.0 for Windows 95. 624
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    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
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    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
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    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
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    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
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    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
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    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
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    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
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    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
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    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
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    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

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    Nenad Trinajstic, Sonja Nikolic, Bono Lucic, Dragan Amic, Zlatko Mihalic:
    The Detour Matrix in Chemistry. 631-638
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    George W. A. Milne:
    Mathematics as a Basis for Chemistry. 639-644
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    Alexandru T. Balaban:
    From Chemical Topology to 3D Geometry. 645-650
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    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
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    Douglas J. Klein, Darko Babic:
    Partial Orderings in Chemistry. 656-671
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    Milan Randic:
    On Characterization of Chemical Structure. 672-687
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    Keiichiro Ozawa, Toshimasa Yasuda, Shinsaku Fujita:
    Substructure Search with Tree-Structured Data. 688-695
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    Seymour B. Elk:
    Uniparametricity-Why a Canonical Ordering (and a Consistent Nomenclature) for Organic Compounds Continues To Evade Us. 696-700
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    Yunde Xiao, Yuanyuan Qiao, Jinpei Zhang, Shaofan Lin, Weidong Zhang:
    A Method for Substructure Search by Atom-Centered Multilayer Code. 701-704
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    Susanne Bauerschmidt, Johann Gasteiger:
    Overcoming the Limitations of a Connection Table Description: A Universal Representation of Chemical Species. 705-714
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    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
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    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
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    13C NMR Chemical Shift Calculations for Some Substituted Pyridines: A Comparative Consideration. 726-730
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    Valerie J. Gillet, Peter Willett, John Bradshaw:
    The Effectiveness of Reactant Pools for Generating Structurally-Diverse Combinatorial Libraries. 731-740
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    Ivan Gutman, Sandi Klavzar:
    Bounds for the Schultz Molecular Topological Index of Benzenoid Systems in Terms of the Wiener Index. 741-744
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    Robert Ponec:
    Similarity Approach to Chemical Reactivity. Regioselectivity in Pericyclic Reactions. 745-751
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    Victor Chepoi, Sandi Klavzar:
    The Wiener Index and the Szeged Index of Benzenoid Systems in Linear Time. 752-755
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    Alan R. Katritzky, Lan Mu, Mati Karelson:
    QSPR Treatment of the Unified Nonspecific Solvent Polarity Scale. 756-761
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    Onn Chan, Tao-Kai Lam, Russell Merris:
    Wiener Number as an Immanant of the Laplacian of Molecular Graphs. 762-765
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    Alexander Yu. Zotov, Vladimir A. Palyulin, Nikolai S. Zefirov:
    RICON-The Computer Program for the Quantitative Investigations of Cyclic Organic Molecule Conformations. 766-773
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    Manfred Hendlich, Friedrich Rippmann, Gerhard Barnickel:
    BALI: Automatic Assignment of Bond and Atom Types for Protein Ligands in the Brookhaven Protein Databank. 774-778
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    J. S. Tokarski, Anton J. Hopfinger:
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    J. S. Tokarski, Anton J. Hopfinger:
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    Johanna M. Jansen, Konrad F. Koehler, Martin H. Hedberg, Anette M. Johansson, Uli Hacksell, Gunnar Nordvall, James P. Snyder:
    Molecular Design Using the Minireceptor Concept. 812-818
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    Stephen R. Heller:
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Volume 37, Number 5, September 1997

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    Laurence Pohl, Luc Quoniam, Serge Quazzotti, Henri Dou:
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    Ting Wang, Jiaju Zhou:
    EMCSS: A New Method for Maximal Common Substructure Search. 828-834
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    Seymour B. Elk:
    Orismology (the Science of Defining Words) and the Geometrical Foundations of Chemistry. 5. The Heuristics of Primacy. 835-840
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    Dimitris K. Agrafiotis:
    Stochastic Algorithms for Maximizing Molecular Diversity. 841-851
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    James B. Hendrickson:
    Comprehensive System for Classification and Nomenclature of Organic Reactions. 852-860
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    Richard E. Higgs, Kerry G. Bemis, Ian A. Watson, James H. Wikel:
    Experimental Designs for Selecting Molecules from Large Chemical Databases. 861-870
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    Thomas R. Cundari, Eddie W. Moody:
    A Comparison of Neural Networks versus Quantum Mechanics for Inorganic Systems. 871-875
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    Jonathan M. Goodman:
    What Is the Longest Unbranched Alkane with a Linear Global Minimum Conformation?. 876-878
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    Hans Schriber, Ernö Pretsch:
    General Characteristics of Good-List and Bad-List Entries for Structure Generators from Spectra. 879-883
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    Hans Schriber, Ernö Pretsch:
    Rule-Based System To Derive Automatically Good-List and Bad-List Entries for Structure Generators from Spectra. 884-891
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    S. Stanley Young, Charles F. Sheffield, Mark W. Farmen:
    Optimum Utilization of a Compound Collection or Chemical Library for Drug Discovery. 892-899
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    Nikolai S. Zefirov, Serge S. Tratch:
    Some Notes on Randic-Razinger's Approach to Characterization of Molecular Shapes. 900-912
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    Alan R. Katritzky, Uko Maran, Mati Karelson, Victor S. Lobanov:
    Prediction of Melting Points for the Substituted Benzenes: A QSPR Approach. 913-919
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    Darko Babic, Gunnar Brinkmann, Andreas W. M. Dress:
    Topological Resonance Energy of Fullerenes. 920-923
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    Giorgi Lekishvili:
    On the Characterization of Molecular Stereostructure: 1. Cis-Trans Isomerism. 924-928
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    Gilles Moreau:
    Atomic Chirality, a Quantitative Measure of the Chirality of the Environment of an Atom. 929-938
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    Daniel D. Robinson, Thomas W. Barlow, W. Graham Richards:
    Reduced Dimensional Representations of Molecular Structure. 939-942
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    Daniel D. Robinson, Thomas W. Barlow, W. Graham Richards:
    The Utilization of Reduced Dimensional Representations of Molecular Structure for Rapid Molecular Similarity Calculations. 943-950
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    Guillermo Moyna, Gonzalo Hernandez, Howard J. Williams, Ronald J. Nachman, A. I. Scott:
    Development of Weiner et al. Force Field Parameters Suitable for Conformational Studies of [1, 4]-Benzodiazepines and Related Compounds. 951-956
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    Roger Beckman:
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    Gary Wiggins:
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    Ed Vitz:
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    Charles E. Gragg:
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    D. Eric Walters:
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    Gary Wiggins:
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    Venkat K. Raman:
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    Venkat K. Raman:
    An Introduction to High-Performance Scientific Computing. By Lloyd D. Fosdick, Elizabeth R. Jessup, Carolyn J. C. Schauble, and Gitta Domik. The MIT Press, 760 pp, 1995, ISBN 0-262-06181-3. 964

Volume 37, Number 6, November 1997

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    Bill Milne:
    The National Institute of Chemistry, Slovenia. 965
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    Darko Zupanic, Milan Hodoscek, Nada Lavrac, Igor Mozetic:
    Global Energy Minimization of Small Molecules Combining Constraint Logic Programming and Molecular Mechanics. 966-970
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    Primoz Pristovsek, Jurka Kidric, Dusan Hadzi:
    Proposal of a 3D Peptide Pharmacophore of Muramyl Dipeptide-Type Immunostimulants. 1. Conformational Search of Active and Inactive Analogues. 971-976
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    Primoz Pristovsek, Jurka Kidric, Dusan Hadzi:
    Proposal of a 3D Peptide Pharmacophore of Muramyl Dipeptide-Type Immunostimulants. 2. Computer Docking to a Model Protein Binding Site. 977-984
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    Robert Kocjancic, Jure Zupan:
    Application of a Feed-Forward Artificial Neural Network as a Mapping Device. 985-989
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    Marjana Novic, Zaneta Nikolovska-Coleska, Tomaz Solmajer:
    Quantitative Structure-Activity Relationship of Flavonoid p56lck Protein Tyrosine Kinase Inhibitors. A Neural Network Approach. 990-998
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    Nathan N. Aronson, Christopher J. Blanchard, Jeffry D. Madura:
    Homology Modeling of Glycosyl Hydrolase Family 18 Enzymes and Proteins. 999-1005
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    Andrzej Wierzbicki, Jeffry D. Madura, Chris Salmon, Frank D. Sönnichsen:
    Modeling Studies of Binding of Sea Raven Type II Antifreeze Protein to Ice. 1006-1010
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    Stéphanie Héry, Daniel Genest, Jeremy C. Smith:
    Fluctuation and Correlation in Crystalline Lysozyme. 1011-1017
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    Jérôme Baudry, Serge Crouzy, Benoît Roux, Jeremy C. Smith:
    Quantum Chemical and Free Energy Simulation Analysis of Retinal Conformational Energetics. 1018-1024
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    Jure Stojan:
    Analysis of Progress Curves in an Acetylcholinesterase Reaction: A Numerical Integration Treatment. 1025-1027
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    Tomaz Pisanski, Matjaz Kaufman, Drago Bokal, Edward C. Kirby, Ante Graovac:
    Isoperimetric Quotient for Fullerenes and Other Polyhedral Cages. 1028-1032
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    Danilo Pumpernik, D. Lukman, Branko Borstnik:
    On the Probability of Codon-Codon Mutational Replacements. 1033-1036
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    Marjan Vracko:
    A Study of Structure-Carcinogenic Potency Relationship with Artificial Neural Networks. The Using of Descriptors Related to Geometrical and Electronic Structures. 1037-1043
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    Simona Golic Grdadolnik, Dale F. Mierke:
    Structural Characterization of the Molecular Dimer of the Peptide Antibiotic Vancomycin by Distance Geometry in Four Spatial Dimensions. 1044-1047
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    Dusanka Janezic, Franci Merzel:
    Split Integration Symplectic Method for Molecular Dynamics Integration. 1048-1054
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    Roman Trobec, Franci Merzel, Dusanka Janezic:
    The Complexity of Parallel Symplectic Molecular Dynamics Algorithms. 1055-1062
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    Milan Randic:
    On Characterization of Cyclic Structures. 1063-1071
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    Milan Randic, Wolfgang R. Mueller, Jan V. Knop, Nenad Trinajstic:
    The Characteristic Polynomial as a Structure Discriminator. 1072-1077
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    Milan Randic, Luz M. DeAlba:
    Dense Graphs and Sparse Matrices. 1078-1081
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    Yanli Qi, Yanhuai Liu:
    Chinese Patent Information: Significant Resources. 1082-1085
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    Wing Yiu Choy, Bryan C. Sanctuary, Guang Zhu:
    Using Neural Network Predicted Secondary Structure Information in Automatic Protein NMR Assignment. 1086-1094
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    Mircea V. Diudea, Milan Randic:
    Matrix Operator, W(M1, M2, M3), and Schultz-Type Indices. 1095-1100
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    Mircea V. Diudea, Bazil Pârv, Ivan Gutman:
    Detour-Cluj Matrix and Derived Invariants. 1101-1108
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    Andrey A. Dobrynin:
    Congruence Relations for the Wiener Index of Hexagonal Chains. 1109-1110
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    Jen-Shiang K. Yu, Chin-Hui Yu:
    Benchmarks of the PC-UNIX Computer with Electronic Structure Calculation. 1111-1114
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    Hiroshi Yoshida, Kimito Funatsu:
    Optimization of the Inner Relation Function of QPLS Using Genetic Algorithm. 1115-1121
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    Takahiro Suzuki, Ralf-Uwe Ebert, Gerrit Schüürmann:
    Development of Both Linear and Nonlinear Methods To Predict the Liquid Viscosity at 20 C of Organic Compounds. 1122-1128
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    M. Hosseini, D. J. Maddalena, I. Spence:
    Using Artificial Neural Networks To Classify the Activity of Capsaicin and Its Analogues. 1129-1137
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    Shin-Shyong Tseng:
    Computer-Assisted Reaction Searching Directed toward the Synthesis of Target Molecules. 1138-1145
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    Neural Network-Topological Indices Approach to the Prediction of Properties of Alkene. 1146-1151
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    Prediction-Weighted Partial Least-Squares Regression Method (PWPLS) 2: Application to CoMFA. 1152-1157
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    Yukio Tominaga, Iwao Fujiwara:
    Novel 3D Descriptors Using Excluded Volume: Application to 3D Quantitative Structure-Activity Relationships. 1158-1161
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    A Different Method for Steric Field Evaluation in CoMFA Improves Model Robustness. 1162-1170
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    Distribution Analysis of the Variation of B-Factors of X-ray Crystal Structures: Temperature and Structural Variations in Lysozyme. 1171-1180
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    OptiSim: An Extended Dissimilarity Selection Method for Finding Diverse Representative Subsets. 1181-1188
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