12A J. Chem. Inf. Comput. Sci., Vol. 39, No. 1, 1999
Future Papers Validation and Subsequent Development of the Derek Skin Sensitization Rulebase by Analysis of the BGVV List of Contact Allergens. M. D. Barratt and J. J. Langowski, Unilever Research Colworth, Sharnbrook, Bedford, U.K., and University of Leeds, West Yorkshire, U.K. Prediction of Complement-Inhibitory Activity of Benzamidines Using Topological and Geometric Parameters. Subhash C. Basak, Brian D. Gute, and Shibnath Ghatak, The University of Minnesota, Duluth, MN, and Tufts University, Medford, MA. A Theoretical Concept To Rank Environmentally Significant Chemicals. Rainer Bru¨ ggemann and Hans-Georg Bartel, Institute of Freshwater Ecology and Inland Fisheries, Berlin, Germany, and Humboldt University, Berlin, Germany. New QSAR Methods Applied to Structure-Activity Mapping and Combinatorial Chemistry. Frank R. Burden and DaVid A. Winkler, Monash University, Clayton, Australia, and CSIRO Division of Molecular Science, Clayton South MDC, Clayton, Australia. Definition of a Pharmacophore for Partial Agonists of 5-HT3 Receptors. Cyril DaVeu, Ronan Burear, Isabelle Baglin, HerVe Prunier, Jean-Charles Lancelot, and SylVain Rault, Univeersite de Caen, Caen, France. Estimation of the Information Content in Ultraviolet-Visible Molecular Absorption Spectrometry. Victor DaVid, University of Bucharest, Bucharest, Romania. Hydrogen Bonding Parameters for QSAR: Comparison of Indicator Variables, Hydrogen Bond Counts, Molecular Orbital, and Other Parameters. J. C. Dearden and T. Ghafourian, Liverpool John Moores University, Liverpool, England. Directed toward the Development of a Unified Structure Theory of Polycyclic Conjugated Hydrocarbons: The Aufbau Principle in Structure/Similarity Studies. Jerry Ray Dias, University of Missouri, Kansas City, MO. Heats of Adsorption of Hydrocarbons on Zeolite Surfaces: A Mathematical Approach. Lalji Dixit and T. S. R. Prasada Rao, Indian Institute of Petroleum, Dehra dun, India. Modeling Antileukemic Activity of Benzoquinones with Electrotopological State and Indices. Jonathan D. Gough and Lowell H. Hall, Eastern Nazarene College, Quincy, MA. Topological Index and Thermodynamic Properties. 5. How Can We Explain the Topological Dependency of Thermodynamic Properties of Alkanes with the Topology of Graphs? Haruo Hosoya, M. Gotoh, M. Murakami, and S. Ikeda, Ochanomizu University, Bunkyo-ku, Tokyo, Japan. A Cellular Automata Model of the Percolation Process. Lemont B. Kier, Chao-Kun Cheng, and Bernard Testa, Virginia Commonwealth University, Richmond, VA. Chemical Structure and Superconductivity. R. B. King, University of Georgia, Athens, GA. Spectral Moments of the Edge Adjacency Matrix in Molecular Graphs. Benzoid Hydrocarbons. SVetlana MarkoVic and IVan Gutman, University of Kragujevac, Kragujevac, Yugoslavia. Holographic Electron Density Shape Theorem and Its Role in Drug Design and Toxicological Risk Assessment. Paul G. Mezey, University of Saskatchewan, Saskatoon, SK, Canada. Modeling the Solvation Sites in Rare-Gas Matrixes with the Simulated Annealing Monte Carlo Technique. Alexander MoskoVsky and Alexander Nemukhin, Moscow State University, Moscow, Russian Federation. An Effective Topological Symmetry Perception and Unique Numbering Algorithm. Zheng Ouyan, Shengang Yuan, Josef Brandt, and Chongzhi Zheng, Chinese Academy of Sciences and Shanghai Institute of Organic Chemistry, Shanghai, P.R. China, and Technische Universitat Munchen, Garching, Germany. Comparison of Beilstein CrossFireplus Reactions and the Selective Reaction Databases under ISIS. Faiz A. Parkar and Don Parkin, Chemical Database Service, Warrington, Cheshire, United Kingdom. Optimal Molecular Descriptors Based on Weighted Path Numbers. Milan Randic´ and Subhash C. Basak, Drake University, Des Moines, IA, National Institute of Chemistry, Ljubljana, Slovenia, and University of Minnesota, Duluth, MN. Indexing Scheme and Similarity Measures for Macromolecular Sequences. C. Raychaudhury and A. Nandy, Indian Institute of Chemical Biology, Calcutta, India. Topological Shape and Size of Peptides: Identification of Potential Allele Specific Helper T Cell Antigenic Sites. Chandan Raychaudhury, Asik Banerjee, Partha Bag, and Syamal Roy, Indian Institute of Chemical Biology, Jadavpur, Calcutta, India, Bose Institute, Calcutta, India, and CompuVision, Calcutta, India.
J. Chem. Inf. Comput. Sci., Vol. 39, No. 1, 1999 13A
3D QSAR from Tuned Molecular Quantum Similarity Measures: Prediction of the CBG Binding Affinity for a Steroids Family. DaVid Robert, Lluı´s Amat, and Ramon Carbo´ -Dorca, University of Girona, Girona, Catalonia, Spain. A Novel Approach to Retrosynthetic Analysis Utilizing Knowledge Bases Derived from Reaction Databases. Koji Satoh and Kimito Funatsu, Toyohashi University of Technology, Toyohashi, Japan. Response-Surface Analyses for Toxicity to Tetrahymenapyriformis: Reactive Carboyl-Containing Aliphatic Chemicals. T. Wayne Schultz and Mark T. D. Cronin, University of Tennessee, Knoxville, TN. Three-Dimensional Quantitative Structure-Activity Relationship (QSAR) and Receptor Mapping of Cytochrome P-45014rDM Inhibiting Azole Antifungal Agents. Tanaji T. Talele and Vithal M. Kulkarni, University of Mumbai, Mumbai, India. Proton Induced Structural Reorganization of a Few Carbonyl Molecules in the Ground and Excited States. T. Thakuria, M. L. Das, P. K. Bhattacharyya, and C. Medhi, Gauhati University, Gauhati, Assam, India. Development and Validation of a Novel Variable Selection Technique with Application to Multidimensional QSAR Studies. Chris L. Waller and Mary P. Bradley, OSI Pharmaceuticals, Inc., Durham, NC, and RhonePoulenc AG, Research Triangle Park, NC.
