Journal 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
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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, N. Pappas, Mukesh Patel:
  Representation of Chemical Structures in Knowledge-Based Systems: The StAR System. 117-123
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• Martin 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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• N. Greene:
  Computer Software for Risk Assessment. 148-150
  Electronic Edition (link) BibTeX
• Horst Boegel, Joerg Dettmann:
  StrukEd-The Structural Chemistry Interface. 151-153
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• Gertraud Griepke:
  Chemical Databases from Springer Verlag. 154-155
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Volume 37, Number 2, March 1997

• M. M. S. Karki, K. 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
  Electronic Edition (link) BibTeX
• 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
  Electronic Edition (link) BibTeX
• 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 Pi^H₂[S_EL2;quad] . 338-342
  Electronic Edition (link) BibTeX
• 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, K. F. C. 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
  Electronic Edition (link) BibTeX
• Martin Will, Joachim R. Richert:
  SpecSolv-An Innovation at Work. 403-404
  Electronic Edition (link) BibTeX
• Ovidiu Ivanciuc:
  CODESSA Version 2.13 for Windows. 405-406
  Electronic Edition (link) BibTeX
• Teri L. Herbert:
  Review of Pro-Cite 3 for Windows. 407-408
  Electronic Edition (link) BibTeX
• Daniel J. Berger:
  ChemWindow DB (4.0). 409
  Electronic Edition (link) BibTeX
• Pamela J. Scott:
  EndNote Plus 2.1 for Windows 3.1. 410
  Electronic Edition (link) BibTeX
• Mary L. Swift:
  GraphPad Prism, Data Analysis, and Scientific Graphing. 411-412
  Electronic Edition (link) BibTeX
• Knut Baumann:
  Accord for Excel. 413-414
  Electronic Edition (link) BibTeX
• 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
  Electronic Edition (link) BibTeX
• 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
  Electronic Edition (link) BibTeX
• 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
  Electronic Edition (link) BibTeX
• 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
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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, D. 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
  Electronic Edition (link) BibTeX
• 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
  Electronic Edition (link) BibTeX
• 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, T. 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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• Jarosaw 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
  Electronic Edition (link) BibTeX
• 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
  Electronic Edition (link) BibTeX
• Stephen R. Heller:
  Symantec ACT! 3.0 for Windows 95. 624
  Electronic Edition (link) BibTeX
• 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
  Electronic Edition (link) BibTeX
• 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
  Electronic Edition (link) BibTeX
• 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
  Electronic Edition (link) BibTeX
• 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
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Volume 37, Number 4, July 1997

• 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
  Electronic Edition (link) BibTeX
• 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
  Electronic Edition (link) BibTeX
• D. J. Klein, D. Babic:
  Partial Orderings in Chemistry. 656-671
  Electronic Edition (link) BibTeX
• 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
  Electronic Edition (link) BibTeX
• 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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• St. Thomas, I. Brühl, D. Heilmann, Erich Kleinpeter:
  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:
  Constructing Protein Models for Ligand-Receptor Binding Thermodynamic Simulations: An Application to a Set of Peptidometic Renin Inhibitors. 779-791
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• J. S. Tokarski, Anton J. Hopfinger:
  Prediction of Ligand-Receptor Binding Thermodynamics by Free Energy Force Field (FEFF) 3D-QSAR Analysis: Application to a Set of Peptidometic Renin Inhibitors. 792-811
  Electronic Edition (link) BibTeX
• 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:
  Symantec Norton Utilities 2.0 for Windows 95. 819
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• Abby L. Parrill:
  Periodic 2.0 for Macintosh. 820
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Volume 37, Number 5, September 1997

• Laurence Pohl, Luc Quoniam, Serge Quazzotti, Henri Dou:
  Microlevel Infometric Investigation in Phytochemistry. 821-827
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• Ting Wang, Jiaju Zhou:
  EMCSS: A New Method for Maximal Common Substructure Search. 828-834
  Electronic Edition (link) BibTeX
• Seymour B. Elk:
  Orismology (the Science of Defining Words) and the Geometrical Foundations of Chemistry. 5. The Heuristics of Primacy. 835-840
  Electronic Edition (link) BibTeX
• Dimitris K. Agrafiotis:
  Stochastic Algorithms for Maximizing Molecular Diversity. 841-851
  Electronic Edition (link) BibTeX
• James B. Hendrickson:
  Comprehensive System for Classification and Nomenclature of Organic Reactions. 852-860
  Electronic Edition (link) BibTeX
• Richard E. Higgs, Kerry G. Bemis, Ian A. Watson, James H. Wikel:
  Experimental Designs for Selecting Molecules from Large Chemical Databases. 861-870
  Electronic Edition (link) BibTeX
• Thomas R. Cundari, Eddie W. Moody:
  A Comparison of Neural Networks versus Quantum Mechanics for Inorganic Systems. 871-875
  Electronic Edition (link) BibTeX
• Jonathan M. Goodman:
  What Is the Longest Unbranched Alkane with a Linear Global Minimum Conformation?. 876-878
  Electronic Edition (link) BibTeX
• Hans Schriber, Ernö Pretsch:
  General Characteristics of Good-List and Bad-List Entries for Structure Generators from Spectra. 879-883
  Electronic Edition (link) BibTeX
• Hans Schriber, Ernö Pretsch:
  Rule-Based System To Derive Automatically Good-List and Bad-List Entries for Structure Generators from Spectra. 884-891
  Electronic Edition (link) BibTeX
• S. Stanley Young, Charles F. Sheffield, Mark W. Farmen:
  Optimum Utilization of a Compound Collection or Chemical Library for Drug Discovery. 892-899
  Electronic Edition (link) BibTeX
• Nikolai S. Zefirov, Serge S. Tratch:
  Some Notes on Randic-Razinger's Approach to Characterization of Molecular Shapes. 900-912
  Electronic Edition (link) BibTeX
• Alan R. Katritzky, Uko Maran, Mati Karelson, Victor S. Lobanov:
  Prediction of Melting Points for the Substituted Benzenes: A QSPR Approach. 913-919
  Electronic Edition (link) BibTeX
• Darko Babic, Gunnar Brinkmann, Andreas W. M. Dress:
  Topological Resonance Energy of Fullerenes. 920-923
  Electronic Edition (link) BibTeX
• Giorgi Lekishvili:
  On the Characterization of Molecular Stereostructure: 1. Cis-Trans Isomerism. 924-928
  Electronic Edition (link) BibTeX
• Gilles Moreau:
  Atomic Chirality, a Quantitative Measure of the Chirality of the Environment of an Atom. 929-938
  Electronic Edition (link) BibTeX
• Daniel D. Robinson, Thomas W. Barlow, W. Graham Richards:
  Reduced Dimensional Representations of Molecular Structure. 939-942
  Electronic Edition (link) BibTeX
• 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
  Electronic Edition (link) BibTeX
• 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
  Electronic Edition (link) BibTeX
• Roger Beckman:
  EndNote Plus 2.3. 957-958
  Electronic Edition (link) BibTeX
• Gary Wiggins:
  ProCite v. 3.4 for Windows and Its NetCite and Biblio-Link Components. 959-960
  Electronic Edition (link) BibTeX
• Costa Tsonopoulos:
  Transport Properties and Related Thermodynamic Data of Binary Mixtures-Part 3. Qian Dong, Kenneth N. Marsh, Bruce E. Gammon, Ashok K. R. Dewan. American Institute of Chemical Engineers: New York, 1996, 605pp, ISBN 0-8169-0699-8. 961
  Electronic Edition (link) BibTeX
• Matthew Clark:
  Fuzzy Logic in Chemistry. Edited by Dennis H. Rouvray. Academic Press: New York, 1997, 356pp, ISBN 0-12-598910-5. 961
  Electronic Edition (link) BibTeX
• Ed Vitz:
  Spreadsheet Applications in Chemistry Using Microsoft Excel. By Dermot Diamond and Venita C. A. Hanratty. John Wiley & Sons, 1997, xii+244 pp, ISBN 0-471-14987-2. Excel for Chemists: A Comprehensive Guide. By E. Joseph Billo. Wiley-VCH: New York, 1997, xvi+454 pp, ISBN: 0-471-18896-4. 961-962
  Electronic Edition (link) BibTeX
• Charles E. Gragg:
  Combinatorial Chemistry: Synthesis and Application. Edited by Stephen R. Wilson and Anthony W. Czarnik. John Wiley & Sons, 1997, 269 pp, ISBN 0-471-12687-X. 962-963
  Electronic Edition (link) BibTeX
• D. Eric Walters:
  Fundamental Principles of Molecular Modeling. Edited by W. Gans, A. Amann, and J. C. A. Boeyens. Plenum Press: New York, 1996, 249 pp. ISBN 0-306-45305-3. 963
  Electronic Edition (link) BibTeX
• Gary Wiggins:
  Specialty Chemicals Source Book. Compiled by Michael and Irene Ash. Synapse Information Resources: Endicott, NY, 1997, 2463 pp in 2 volumes, ISBN 1-890595-00-4. 963
  Electronic Edition (link) BibTeX
• Venkat K. Raman:
  Atomic and Ion Collisions in Solids and at Surfaces. Theory, Simulation, and Applications. Roger Smith, Mario Jakas, Dave Ashworth, Bob Oven, Mark Bowyer, Ivan Chakarov, and Roger Webb. Cambridge University Press, 309 pp, 1997, ISBN 0-521-44022. 963-964
  Electronic Edition (link) BibTeX
• 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
  Electronic Edition (link) BibTeX

Volume 37, Number 6, November 1997

• Bill Milne:
  The National Institute of Chemistry, Slovenia. 965
  Electronic Edition (link) BibTeX
• Darko Zupanic, Milan Hodoscek, Nada Lavrac, Igor Mozetic:
  Global Energy Minimization of Small Molecules Combining Constraint Logic Programming and Molecular Mechanics. 966-970
  Electronic Edition (link) BibTeX
• 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
  Electronic Edition (link) BibTeX
• 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
  Electronic Edition (link) BibTeX
• Robert Kocjancic, Jure Zupan:
  Application of a Feed-Forward Artificial Neural Network as a Mapping Device. 985-989
  Electronic Edition (link) BibTeX
• Marjana Novic, Z. Nikolovska-Coleska, Tomaz Solmajer:
  Quantitative Structure-Activity Relationship of Flavonoid p56lck Protein Tyrosine Kinase Inhibitors. A Neural Network Approach. 990-998
  Electronic Edition (link) BibTeX
• Nathan N. Aronson, Christopher J. Blanchard, Jeffry D. Madura:
  Homology Modeling of Glycosyl Hydrolase Family 18 Enzymes and Proteins. 999-1005
  Electronic Edition (link) BibTeX
• Andrzej Wierzbicki, Jeffry D. Madura, Chris Salmon, Frank Sönnichsen:
  Modeling Studies of Binding of Sea Raven Type II Antifreeze Protein to Ice. 1006-1010
  Electronic Edition (link) BibTeX
• Stéphanie Héry, Daniel Genest, Jeremy C. Smith:
  Fluctuation and Correlation in Crystalline Lysozyme. 1011-1017
  Electronic Edition (link) BibTeX
• Jérôme Baudry, Serge Crouzy, Benoît Roux, Jeremy C. Smith:
  Quantum Chemical and Free Energy Simulation Analysis of Retinal Conformational Energetics. 1018-1024
  Electronic Edition (link) BibTeX
• Jure Stojan:
  Analysis of Progress Curves in an Acetylcholinesterase Reaction: A Numerical Integration Treatment. 1025-1027
  Electronic Edition (link) BibTeX
• Tomaz Pisanski, Matjaz Kaufman, Drago Bokal, Edward C. Kirby, Ante Graovac:
  Isoperimetric Quotient for Fullerenes and Other Polyhedral Cages. 1028-1032
  Electronic Edition (link) BibTeX
• D. Pumpernik, D. Lukman, B. Borstnik:
  On the Probability of Codon-Codon Mutational Replacements. 1033-1036
  Electronic Edition (link) BibTeX
• 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
  Electronic Edition (link) BibTeX
• 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
  Electronic Edition (link) BibTeX
• Dusanka Janezic, Franci Merzel:
  Split Integration Symplectic Method for Molecular Dynamics Integration. 1048-1054
  Electronic Edition (link) BibTeX
• Roman Trobec, Franci Merzel, Dusanka Janezic:
  The Complexity of Parallel Symplectic Molecular Dynamics Algorithms. 1055-1062
  Electronic Edition (link) BibTeX
• Milan Randic:
  On Characterization of Cyclic Structures. 1063-1071
  Electronic Edition (link) BibTeX
• Milan Randic, Wolfgang R. Mueller, Jan V. Knop, Nenad Trinajstic:
  The Characteristic Polynomial as a Structure Discriminator. 1072-1077
  Electronic Edition (link) BibTeX
• Milan Randic, Luz M. DeAlba:
  Dense Graphs and Sparse Matrices. 1078-1081
  Electronic Edition (link) BibTeX
• Yanli Qi, Yanhuai Liu:
  Chinese Patent Information: Significant Resources. 1082-1085
  Electronic Edition (link) BibTeX
• Wing Yiu Choy, Bryan C. Sanctuary, Guang Zhu:
  Using Neural Network Predicted Secondary Structure Information in Automatic Protein NMR Assignment. 1086-1094
  Electronic Edition (link) BibTeX
• Mircea V. Diudea, Milan Randic:
  Matrix Operator, W(M1, M2, M3), and Schultz-Type Indices. 1095-1100
  Electronic Edition (link) BibTeX
• Mircea V. Diudea, Bazil Parv, Ivan Gutman:
  Detour-Cluj Matrix and Derived Invariants. 1101-1108
  Electronic Edition (link) BibTeX
• Andrey A. Dobrynin:
  Congruence Relations for the Wiener Index of Hexagonal Chains. 1109-1110
  Electronic Edition (link) BibTeX
• Jen-Shiang K. Yu, Chin-Hui Yu:
  Benchmarks of the PC-UNIX Computer with Electronic Structure Calculation. 1111-1114
  Electronic Edition (link) BibTeX
• Hiroshi Yoshida, Kimito Funatsu:
  Optimization of the Inner Relation Function of QPLS Using Genetic Algorithm. 1115-1121
  Electronic Edition (link) BibTeX
• 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
  Electronic Edition (link) BibTeX
• M. Hosseini, D. J. Maddalena, I. Spence:
  Using Artificial Neural Networks To Classify the Activity of Capsaicin and Its Analogues. 1129-1137
  Electronic Edition (link) BibTeX
• Shin-Shyong Tseng:
  Computer-Assisted Reaction Searching Directed toward the Synthesis of Target Molecules. 1138-1145
  Electronic Edition (link) BibTeX
• Shuhui Liu, Ruisheng Zhang, Mancang Liu, Zhide Hu:
  Neural Network-Topological Indices Approach to the Prediction of Properties of Alkene. 1146-1151
  Electronic Edition (link) BibTeX
• Yukio Tominaga, Iwao Fujiwara:
  Prediction-Weighted Partial Least-Squares Regression Method (PWPLS) 2: Application to CoMFA. 1152-1157
  Electronic Edition (link) BibTeX
• Yukio Tominaga, Iwao Fujiwara:
  Novel 3D Descriptors Using Excluded Volume: Application to 3D Quantitative Structure-Activity Relationships. 1158-1161
  Electronic Edition (link) BibTeX
• Traian Sulea, Tudor I. Oprea, Sorel Muresan, Shek Ling Chan:
  A Different Method for Steric Field Evaluation in CoMFA Improves Model Robustness. 1162-1170
  Electronic Edition (link) BibTeX
• John E. Wampler:
  Distribution Analysis of the Variation of B-Factors of X-ray Crystal Structures: Temperature and Structural Variations in Lysozyme. 1171-1180
  Electronic Edition (link) BibTeX
• Robert D. Clark:
  OptiSim: An Extended Dissimilarity Selection Method for Finding Diverse Representative Subsets. 1181-1188
  Electronic Edition (link) BibTeX
• Wayne J. Pullan:
  Structure Prediction of Benzene Clusters Using a Genetic Algorithm. 1189-1193
  Electronic Edition (link) BibTeX
• Carmen Nitsche:
  The Merck Index Twelfth Edition on CD-ROM Version 12: 1 1996 for Microsoft Windows1. 1194-1195
  Electronic Edition (link) BibTeX
• Peter R. Bergethon:
  Review of the SciProtein Molecular Modeling Program1. 1196-1197
  Electronic Edition (link) BibTeX
• Mario J. Citra:
  Modelmaker 3.0 for Windows. 1198-1200
  Electronic Edition (link) BibTeX
• Katherine R. Porter:
  Accord for Access Version 1.1. 1201-1203
  Electronic Edition (link) BibTeX
• P. S. Subramanian:
  Computational Chemistry: Reviews of Current Trends. Edited by Jerzy Leszczynski. Volume 1. World Scientific: Singapore, 1996, 271pp. ISBN 981-02-2572-5. 1204
  Electronic Edition (link) BibTeX
• Gordon G. Cash:
  From Chemical Topology to Three-Dimensional Geometry. Edited by Alexandru T. Balaban. Plenum Press: New York, 1997, xvii + 420 pp. ISBN 0-306-45462-9. 1204
  Electronic Edition (link) BibTeX
• Paddy O'Hara-Mays:
  Genetic Algorithms in Molecular Modeling. Edited by James Devillers. Principles of QSAR and Drug Design, Volume 1. Academic Press, Harcourt Brace & Company: New York, 1996, 327 pp, ISBN 0-12-213810-4. 1204-1205
  Electronic Edition (link) BibTeX
• Veronica Calderhead:
  PACS: Picture Archiving and Communication Systems in Biomedical Imaging. By H. K. Huang. VCH Publishers, Inc.: New York, 1996, 489 pp. ISBN 1-56081-685-6. 1205
  Electronic Edition (link) BibTeX
• Venkat Raman:
  Chemical Group Theory: Techniques and Applications. Mathematical and Chemical Series, Volume 4. Edited by Danail Bonchev and Dennis H. Rouvray. Gordon and Breach Publishers, 1995, 243pp, ISBN 2-88449-034-5. 1205-1206
  Electronic Edition (link) BibTeX
• Mikhail Glukhovtsev:
  Recent Developments and Applications of Modern Density Functional Theory. Theoretical and Computational Chemistry; Volume 4. Edited by J. M. Seminario. Elsevier: Amsterdam, 1996, xxiv + 838 pp. ISBN 0-444-82404-9. 1206
  Electronic Edition (link) BibTeX
• Kimberly J. Parker:
  Internet Tools of the Profession: A Guide for Information Professionals. Edited Hope N. Tillman. 2nd ed. Special Libraries Association: Washington, DC, 1997, 249 pp. ISBN 0-87111-467-4. 1206
  Electronic Edition (link) BibTeX
• John C. Bollinger:
  Computer Modelling in Inorganic Crystallography. Edited by C. R. A. Catlow. Academic Press: San Diego, 1997, 340 pp. ISBN 0-12-164135-X. 1206-1207
  Electronic Edition (link) BibTeX