Journal of Chemical Information and Computer Sciences, Volume 40

Volume 40, Number 1, January 2000

Chemical Information

• 
  Ronald N. Kostoff, Tibor Braun, András Schubert, Darrell Ray Toothman, James A. Humenik:
  Fullerene Data Mining Using Bibliometrics and Database Tomography. 19-39
• 
  T. P. Radhakrishnan:
  Is the Dominance of Even Carbon Atom Molecules Odd? 40-43
• 
  Kristina Voigt, Johann Gasteiger, Rainer Brüggemann:
  Comparative Evaluation of Chemical and Environmental Online and CD-ROM Databases. 44-49
• 
  Milan Randic:
  Condensed Representation of DNA Primary Sequences. 50-56

Chemical Computation

• 
  Manorama Mandloi, Arun Sikarwar, Nitin S. Sapre, Sneha Karmarkar, Padmakar V. Khadikar:
  A Comparative QSAR Study Using Wiener, Szeged, and Molecular Connectivity Indices. 57-62
• 
  Eric A. Jamois, Moises Hassan, Marvin Waldman:
  Evaluation of Reagent-Based and Product-Based Strategies in the Design of Combinatorial Library Subsets. 63-70
• 
  James A. Platts, Michael H. Abraham, Darko Butina, Anne Hersey:
  Estimation of Molecular Linear Free Energy Relationship Descriptors by a Group Contribution Approach. 2. Prediction of Partition Coefficients. 71-80
• 
  David T. Stanton:
  Development of a Quantitative Structure-Property Relationship Model for Estimating Normal Boiling Points of Small Multifunctional Organic Molecules. 81-90
• 
  Iuliu Sorin Pop, Valeria Pop, Simona Cobzac, Costel Sârbu:
  Use of Weighted Least-Squares Splines for Calibration in Analytical Chemistry. 91-98
• 
  Gerta Rücker, Christoph Rücker:
  Walk Counts, Labyrinthicity, and Complexity of Acyclic and Cyclic Graphs and Molecules. 99-106
• 
  Harry P. Schultz, Tor P. Schultz:
  Topological Organic Chemistry. 12. Whole-Molecule Schultz Topological Indices of Alkanes. 107-112
• 
  Ivan Gutman, Wolfgang Linert, István Lukovits, Zeljko Tomoviç:
  The Multiplicative Version of the Wiener Index. 113-116
• 
  Malcolm J. McGregor, Steven M. Muskal:
  Pharmacophore Fingerprinting. 2. Application to Primary Library Design. 117-125
• 
  Ovidiu Ivanciuc, Stavros L. Taraviras, Daniel Cabrol-Bass:
  Quasi-orthogonal Basis Sets of Molecular Graph Descriptors as a Chemical Diversity Measure. 126-134
• 
  Shinsaku Fujita:
  Systematic Enumeration of Nonrigid Isomers with Given Ligand Symmetries. 135-146
• 
  Mehdi Jalali-Heravi, Farahnaz Parastar:
  Use of Artificial Neural Networks in a QSAR Study of Anti-HIV Activity for a Large Group of HEPT Derivatives. 147-154
• 
  David J. Wild, C. John Blankley:
  Comparison of 2D Fingerprint Types and Hierarchy Level Selection Methods for Structural Grouping Using Ward's Clustering. 155-162
• 
  Jeffrey W. Godden, Ling Xue, Jürgen Bajorath:
  Combinatorial Preferences Affect Molecular Similarity/Diversity Calculations Using Binary Fingerprints and Tanimoto Coefficients. 163-166
• 
  Dexuan Xie, Alexander Tropsha, Tamar Schlick:
  An Efficient Projection Protocol for Chemical Databases: Singular Value Decomposition Combined with Truncated-Newton Minimization. 167-177

Molecular Modeling

• 
  Rosa Ana Cercós-del-Pozo, Facundo Pérez-Giménez, M. Teresa Salabert-Salvador, Francisco J. García-March:
  Discrimination and Molecular Design of New Theoretical Hypolipaemic Agents Using the Molecular Connectivity Functions. 178-184
• 
  Weifan Zheng, Alexander Tropsha:
  Novel Variable Selection Quantitative Structure-Property Relationship Approach Based on the k-Nearest-Neighbor Principle. 185-194

Volume 40, Number 2, March 2000

Perspective

• 
  David J. Livingstone:
  The Characterization of Chemical Structures Using Molecular Properties. A Survey. 195-209

Papers from the Fifth International Conference on Chemical Structures, Noordwijkerhout, The Netherlands, June 2

• 
  Nicholas Rhodes, Peter Willett, James B. Dunbar Jr., Christine Humblet:
  Bit-String Methods for Selective Compound Acquisition. 210-214
• 
  Eric J. Martin, Alex Wong:
  Sensitivity Analysis and Other Improvements to Tailored Combinatorial Library Design. 215-220
• 
  Marco Durante, Guido Sello:
  Prediction of Organic Reaction Products: Determining the Best Reaction Conditions. 221-235
• 
  Francisco Torrens:
  Universal Organic Solvent-Water Partition Coefficient Model. 236-240
• 
  Michael F. M. Engels, Theo Thielemans, Danny Verbinnen, Jan P. Tollenaere, Rudi Verbeeck:
  CerBeruS: A System Supporting the Sequential Screening Process. 241-245
• 
  Uta F. Lessel, Hans Briem:
  Flexsim-X: A Method for the Detection of Molecules with Similar Biological Activity. 246-253
• 
  Carol A. Baxter, Christopher W. Murray, Bohdan Waszkowycz, Jin Li, Richard A. Sykes, Richard G. A. Bone, Tim D. J. Perkins, William Wylie:
  New Approach to Molecular Docking and Its Application to Virtual Screening of Chemical Databases. 254-262
• 
  Stephen D. Pickett, Iain M. McLay, David E. Clark:
  Enhancing the Hit-to-Lead Properties of Lead Optimization Libraries. 263-272
• 
  Eleanor J. Gardiner, Peter Willett, Peter J. Artymiuk:
  Graph-Theoretic Techniques for Macromolecular Docking. 273-279
• 
  Markus Wagener, Vincent J. van Geerestein:
  Potential Drugs and Nondrugs: Prediction and Identification of Important Structural Features. 280-292
• 
  Heinz A. Krebs, Ulrich Jordis:
  How To Add Chemical Abstracts Service Registry Numbers and Structures to Databases via Chemical Names Comparison. 293-294
• 
  Ansgar Schuffenhauer, Valerie J. Gillet, Peter Willett:
  Similarity Searching in Files of Three-Dimensional Chemical Structures: Analysis of the BIOSTER Database Using Two-Dimensional Fingerprints and Molecular Field Descriptors. 295-307
• 
  Kurt Varmuza, Heinz Scsibrany:
  Substructure Isomorphism Matrix. 308-313
• 
  Ferenc Darvas, György Dormán, Ákos Papp:
  Diversity Measures for Enhancing ADME Admissibility of Combinatorial Libraries. 314-322
• 
  Ferenc Csizmadia:
  JChem: Java Applets and Modules Supporting Chemical Database Handling from Web Browsers. 323-324
• 
  Barbara Dbska, Barbara Guzowska-wider:
  Fuzzy Definition of Molecular Fragments in Chemical Structures. 325-329
• 
  Barbara Dbska, Barbara Guzowska-wider, Daniel Cabrol-Bass:
  Automatic Generation of Knowledge Base from Infrared Spectral Database for Substructure Recognition. 330-338
• 
  Zsuzsanna Szabó, Miklós Vargyas, A. Peter Johnson:
  Novel Treatment of Conformational Flexibility Using Interval Analysis. 339-346
• 
  Attilla Ting, Ross McGuire, A. Peter Johnson, Stuart Green:
  Expert System Assisted Pharmacophore Identification. 347-353
• 
  Charles W. Jefford, Martin G. Grigorov, Jacques Weber, Hans Peter Lüthi, Jean M. J. Tronchet:
  Correlating the Molecular Electrostatic Potentials of Some Organic Peroxides with Their Antimalarial Activities. 354-357

Chemical Information

• 
  Igor Novak:
  Thermochemical Database of Halomethanes, Halosilanes, Halophosphines, and Haloamines. 358-360
• 
  István Lukovits:
  Isomer Generation: Semantic Rules for Detection of Isomorphism. 361-366
• 
  Leming M. Shi, Yi Fan, Jae K. Lee, Mark Waltham, Darren T. Andrews, Uwe Scherf, Kenneth D. Paull, John N. Weinstein:
  Mining and Visualizing Large Anticancer Drug Discovery Databases. 367-379
• 
  James B. Hendrickson, Ling Zhang:
  Duplications among Reaction Databases. 380-383
• 
  R. Meenakshi, S. Amba:
  Coverage of Indian Leather Patents in Chemical Abstracts. 384-385

Chemical Computation

• 
  Ivan Baraldi, Davide Vanossi:
  Regarding Enumeration of Molecular Isomers. 386-398
• 
  Xinhua Li, Qingsen Yu, Longguan Zhu:
  A Novel Quantum-Topology Index. 399-402
• 
  Bono Lucic, Dragan Amic, Nenad Trinajstic:
  Nonlinear Multivariate Regression Outperforms Several Concisely Designed Neural Networks on Three QSPR Data Sets. 403-413
• 
  Alexander Golbraikh:
  Molecular Dataset Diversity Indices and Their Applications to Comparison of Chemical Databases and QSAR Analysis. 414-425
• 
  Shinsaku Fujita:
  Combinatorial Enumeration of Nonrigid Isomers with Given Ligand Symmetries on the Basis of Promolecules with A Subsymmetry of Dh. 426-437
• 
  Petteri Malkavaara, Raimo Alén, Erkki Kolehmainen:
  Chemometrics: An Important Tool for the Modern Chemist, an Example from Wood-Processing Chemistry. 438-441
• 
  Xiong Wang, Jason Tsong-Li Wang:
  Fast Similarity Search in Three-Dimensional Structure Databases. 442-451
• 
  Pere Constans, Jonathan D. Hirst:
  Nonparametric Regression Applied to Quantitative Structure-Activity Relationships. 452-459
• 
  Victor S. Lobanov, Dimitris K. Agrafiotis:
  Stochastic Similarity Selections from Large Combinatorial Libraries. 460-470
• 
  Laimutis Bytautas, Douglas J. Klein:
  Mean Wiener Numbers and Other Mean Extensions for Alkane Trees. 471-481

Molecular Modeling

• 
  Robert Höllering, Johann Gasteiger, Larissa Steinhauer, Klaus-Peter Schulz, Achim Herwig:
  Simulation of Organic Reactions: From the Degradation of Chemicals to Combinatorial Synthesis. 482-494
• 
  Miklos Feher, Jonathan M. Schmidt:
  Multiple Flexible Alignment with SEAL: A Study of Molecules Acting on the Colchicine Binding Site. 495-502
• 
  Daniel D. Robinson, Paul D. Lyne, W. Graham Richards:
  Partial Molecular Alignment via Local Structure Analysis. 503-512

Computer Software Reviews

• 
  Stephen R. Heller:
  WordPerfect 9. 513-513
• 
  Stephen R. Heller:
  Norton SystemWorks 2000. 514-514

Volume 40, Number 3, May 2000

Papers from the Fourtheenth Dubrovnik Math/Chem/Comp International Conference Held in Dubrovnik, Croatia, June, 1999

• 
  Ante Graovac, Dejan Plavsic, Drazen Vikic-Topic:
  Proceedings of the Fourteenth Dubrovnik MATH/CHEM/COMP International Course & Conference. 515-515
• 
  Dejan Plavsic, Nella Lers, Katica Sertic-Bionda:
  On the Relation between W '/W Index, Hyper-Wiener Index, and Wiener Number. 516-519
• 
  Tomaz Pisanski, Dejan Plavsic, Milan Randic:
  On Numerical Characterization of Cyclicity. 520-523
• 
  Biserka Pokri:
  Precipitation at Equivalence and Equilibrium: A Method for the Determination of Equilibrium Constants of Reaction between Multideterminant Antigen and Specific Polyclonal Antibodies. 524-529
• 
  Gunnar Brinkmann, Michel Deza:
  Lists of Face-Regular Polyhedra. 530-541
• 
  E. H. Zhao, K. Chen, H. Jiang, X. Sun, Thomas F. George:
  Dynamical Process of Excitation Fusion in Polymers. 542-544
• 
  Sven Seiwerth, Nikola Stambuk, Pasko Konjevoda, Nikola Masic, Ankica Vasilj, Miljenko Bura, Ivo Klapan, Spomenka Manojlovic, Davor Panic:
  Immunohistochemical Analysis and Prognostic Value of Cathepsin D Determination in Laryngeal Squamous Cell Carcinoma. 545-549
• 
  Michel Deza, Patrick W. Fowler, A. Rassat, Kevin M. Rogers:
  Fullerenes as Tilings of Surfaces. 550-558
• 
  André Melo, André T. Puga, Fernanda Gentil, Nelson Brito, Artur Pimenta Alves, Maria João Ramos:
  Byte Structure Variable Length Coding (BS-VLC): A New Specific Algorithm Applied in the Compression of Trajectories Generated by Molecular Dynamics. 559-566
• 
  Tomaz Pisanski, John Shawe-Taylor:
  Characterizing Graph Drawing with Eigenvectors. 567-571
• 
  Sherif El-Basil:
  A Model for Combinatorial Organic Chemistry. 572-579
• 
  Bernhard Gruber:
  MCR XVI. Mathematical Support for Combinatorial Chemistry. 580-587
• 
  Alfredo Palace Carvalho, José A. N. F. Gomes, M. Natália Dias Soeiro Cordeiro:
  Parallel Implementation of a Monte Carlo Molecular Simulation Program. 588-592
• 
  Ivan Gutman, Oswaldo Araujo, Daniel A. Morales:
  Bounds for the Randi Connectivity Index. 593-598
• 
  Milan Randic, Marjan Vracko:
  On the Similarity of DNA Primary Sequences. 599-606
• 
  Danica Batinic, Danko Milosevic, Nenad Blau, Pasko Konjevoda, Nikola Stambuk, Vesna Barbaric, Mirna Subat-Deulovic, Ana Votava-Raic, Ljiljana Nizic, Kristina Vrljicak:
  Value of the Urinary Stone Promoters/Inhibitors Ratios in the Estimation of the Risk of Urolithiasis. 607-610
• 
  Zsolt Zolnai, Nenad Jurani, Draen Viki-Topi, Slobodan Macura:
  Quantitative Determination of Magnetization Exchange Rate Constants from a Series of Two-Dimensional Exchange NMR Spectra. 611-621

Chemical Information

• 
  Hiroko Satoh, Hiroyuki Koshino, Kimito Funatsu, Tadashi Nakata:
  Novel Canonical Coding Method for Representation of Three-Dimensional Structures. 622-630
• 
  Ovidiu Ivanciuc, Teodora Ivanciuc, Daniel Cabrol-Bass, Alexandru T. Balaban:
  Evaluation in Quantitative Structure-Property Relationship Models of Structural Descriptors Derived from Information-Theory Operators. 631-643
• 
  Brian B. Goldman, W. Todd Wipke:
  Quadratic Shape Descriptors. 1. Rapid Superposition of Dissimilar Molecules Using Geometrically Invariant Surface Descriptors. 644-658
• 
  Vladimir A. Palyulin, Eugene V. Radchenko, Nikolai S. Zefirov:
  Molecular Field Topology Analysis Method in QSAR Studies of Organic Compounds. 659-667
• 
  Sung Jin Cho, C. Frank Shen, Mark A. Hermsmeier:
  Binary Formal Inference-Based Recursive Modeling Using Multiple Atom and Physicochemical Property Class Pair and Torsion Descriptors as Decision Criteria. 668-680
• 
  Paul Ruelle:
  Universal Model Based on the Mobile Order and Disorder Theory for Predicting Lipophilicity and Partition Coefficients in All Mutually Immiscible Two-Phase Liquid Systems. 681-700
• 
  Robert V. Stanton, John Mount, Jennifer L. Miller:
  Combinatorial Library Design: Maximizing Model-Fitting Compounds within Matrix Synthesis Constraints. 701-705
• 
  Su J. Patankar, Peter C. Jurs:
  Prediction of IC50 Values for ACAT Inhibitors from Molecular Structure. 706-723
• 
  César Hervás, José Antonio Algar, Manuel Silva:
  Correction of Temperature Variations in Kinetic-Based Determinations by Use of Pruning Computational Neural Networks in Conjunction with Genetic Algorithms. 724-731
• 
  Ovidiu Ivanciuc, Teodora Ivanciuc, Daniel Cabrol-Bass, Alexandru T. Balaban:
  Comparison of Weighting Schemes for Molecular Graph Descriptors: Application in Quantitative Structure-Retention Relationship Models for Alkylphenols in Gas-Liquid Chromatography. 732-743
• 
  Irene Luque Ruiz, Carlos Martínez Pedrajas, Miguel Ángel Gómez-Nieto:
  Design and Development of Computer-Aided Chemical Systems: Representation and Balance of Inorganic Chemical Reactions. 744-752
• 
  Gregory W. Kauffman, Peter C. Jurs:
  Prediction of Inhibition of the Sodium Ion-Proton Antiporter by Benzoylguanidine Derivatives from Molecular Structure. 753-761
• 
  Sung-Sau So, Steven P. van Helden, Vincent J. van Geerestein, Martin Karplus:
  Quantitative Structure-Activity Relationship Studies of Progesterone Receptor Binding Steroids. 762-772
• 
  Jarmo Huuskonen:
  Estimation of Aqueous Solubility for a Diverse Set of Organic Compounds Based on Molecular Topology. 773-777
• 
  Cheng-de Lin:
  Efficient Method for Calculating the Resonance Energy Expression of Benzenoid Hydrocarbons Based on the Enumeration of Conjugated Circuits. 778-783
• 
  Lowell H. Hall, Lemont B. Kier:
  The E-State as the Basis for Molecular Structure Space Definition and Structure Similarity. 784-791
• 
  Lemont B. Kier, Lowell H. Hall:
  Intermolecular Accessibility: The Meaning of Molecular Connectivity. 792-795
• 
  Jeffrey W. Godden, Florence L. Stahura, Jürgen Bajorath:
  Variability of Molecular Descriptors in Compound Databases Revealed by Shannon Entropy Calculations. 796-800
• 
  Ling Xue, Jürgen Bajorath:
  Molecular Descriptors for Effective Classification of Biologically Active Compounds Based on Principal Component Analysis Identified by a Genetic Algorithm. 801-809
• 
  Jerry Ray Dias:
  Two-Dimensional Arrays in the Analysis of Trends in Series of Molecules: Strongly Subspectral Molecular Graphs, Formula Periodic Tables, and Number of Resonance Structures. 810-815

Molecular Modeling

• 
  Laurence Leherte, Nathalie Meurice, Daniel P. Vercauteren:
  Critical Point Representations of Electron Density Maps for the Comparison of Benzodiazepine-Type Ligands. 816-832
• 
  Raúl E. Valdés-Pérez, Andrew V. Zeigarnik:
  How Hard Is Mechanism Elucidation in Catalysis? Combinatorial Analysis of C1 Chemistry. 833-838
• 
  David Robert, Xavier Gironés, Ramon Carbó-Dorca:
  Quantification of the Influence of Single-Point Mutations on Haloalkane Dehalogenase Activity: A Molecular Quantum Similarity Study. 839-846
• 
  Vitaly P. Solov'ev, Alexandre Varnek, Georges Wipff:
  Modeling of Ion Complexation and Extraction Using Substructural Molecular Fragments. 847-858
• 
  Gabriela Espinosa, Denise Yaffe, Yoram Cohen, Alex Arenas, Francesc Giralt:
  Neural Network Based Quantitative Structural Property Relations (QSPRs) for Predicting Boiling Points of Aliphatic Hydrocarbons. 859-879
• 
  Alexandru T. Balaban:
  Comparative QSAR Edited by James Devillers. Taylor & Francis, Washington, DC, 1998, ix + 371 pp. ISBN 1-56032-716-2. 880-881
• 
  Sarah George:
  Named Organic Reactions By Thomas Laue and Andreas Plagens. John Wiley & Sons: Chichester, UK, 1998, 288 pp. ISBN 0-471-97142-1. 881-881
• 
  D. Eric Walters:
  Automation Technologies for Genome Characterization Edited by Tony J. Beugelsdijk. Wiley-Interscience: New York, 1997, 306 pp. ISBN 0-471-12806-6. 881-881
• 
  Venkat K. Raman:
  The Physics of Laser-Atom Interactions By Dieter Suter. Cambridge Studies in Modern Optics. Cambridge University Press: Cambridge, UK, 1997, 457 pp. ISBN 0-521-46239-8. 881-881
• 
  Venkat K. Raman:
  Data Compression in Digital Systems By Roy Hoffman. Digital Multimedia Standards Series. International Thomson Publishing/Chapman & Hall: New York, 1996, 415 pp, ISBN 0-412-08551-8. 881-882
• 
  Venkat K. Raman:
  Handbook of Computational Quantum Chemistry By David B. Cook. Oxford University Press: New York, 1998, 743 pp, ISBN 0-19-850114-5. 882-882
• 
  D. Eric Walters:
  Fundamentals of Chemistry (3rd ed.) By Ralph A. Burns. Prentice-Hall: Upper Saddle River, NJ, 1999, 744 pp, ISBN 0-13-918665-4. 882-882
• 
  Alexandru T. Balaban:
  Process Design Principles: Synthesis, Analysis, and Evaluation By Warren D. Seider, J. D. Seader, and Daniel R. Lewin. Wiley: New York, 1999, 824 pp, ISBN 0-471-24312-4. 882-883
• 
  Alexandru T. Balaban:
  Contemporary Instrumental Analysis By Kenneth A. Rubinson and Judith Faye Rubinson. Prentice-Hall: Upper Saddle River, NJ, 2000, 840 pp, ISBN 0-13-790726-5. 883
• 
  Alexandru T. Balaban:
  Reviews in Computational Chemistry, Volume 13 Edited by Kenny B. Lipkowitz and Donald B. Boyd. Wiley-VCH: New York, 1999, 426 pp, ISBN 0-471-33135-X. 883-884
• 
  Bruce Slutsky, Carol A. Venanzi:
  Molecular Mechanics and Conformational Analysis in Drug Design By Gyorgy Keseru and Istvan Kolossvary. Blackwell Science Ltd., Oxford, UK, 1999, 168 pp, ISBN 0-632-05289-9. 884

Volume 40, Number 4, July 2000

Papers from the 1999 Symposium on Mathematical Chemistry, Duluth, MN, May 1999

• 
  Subhash C. Basak, Gregory D. Grunwald, Brian D. Gute, Krishnan Balasubramanian, David W. Opitz:
  Use of Statistical and Neural Net Approaches in Predicting Toxicity of Chemicals. 885-890
• 
  Subhash C. Basak, Alexandru T. Balaban, Gregory D. Grunwald, Brian D. Gute:
  Topological Indices: Their Nature and Mutual Relatedness. 891-898
•