10A J. Chem. Inf. Comput. Sci., Vol. 38, No. 1, 1998
Future Papers Large Virtual Enhancement of a 13C NMR Database. A Structural Crowning Extrapolation Method Enabling Spectral Data Transfer. Michel Carabedian and Jacques-Emile Dubois, Institut de Topologie et de Dynamique des Syste`mes de l’Universite´ Paris 7, Paris, France. Correlation of Boiling Points wtih Molecular Structure for Chlorofluoroethanes. Terry S. Carlton, Oberlin College, Oberlin, OH. PARM: A Genetic Evolved Algorithm To Predict Bioactivity. Chen Hongming, Zhou Jiaju, and Xie Guirong, Institute of Chemical Metallurgy, Chinese Academy of Sciences, Beijing, People’s Republic of China. Rational Combinatorial Library Design. 1. Focus-2D: A New Approach to the Design of Targeted Combinatorial Chemical Libraries. Weifan Zheng, Sung Jin Cho, and Alexander Tropsha, School of Pharmacy, University of North Carolina, Chapel Hill, NC. Rational Combinatorial Library Design. 2. Rational Design of Targeted Combinatorial Peptide Libraries Using Chemical Similarity Probe and the Inverse QSAR Approaches. Sung Jin Cho, Weifan Zheng, and Alexander Tropsha, School of Pharmacy, University of North Carolina, Chapel Hill, NC. New Congruence Relations for the Wiener Index of Cata-Condensed Benzenoid Graphs. Audrey A. Dobrynin, Sobolev Institute of Mathematics, Russian Academy of Sciences, Novosibirsk, Russia. Extension of Edge Connectivity Index. Relationships to Line Graph Indices and QSPR Applications. Ernesto Estrada, Nicolais GueVara, and IVan Gutman, Universidad Central de Las Villas, Santa Clara, Cuba, and University of Kragujevac, Kragujevac, Yugoslavia. Identification of Biological Activity Profiles Using Substructural Analysis and Genetic Algorithms. Valerie J. Gillet, Peter Willett, and John Bradshaw, University of Sheffield, Sheffield, U.K., and Glaxo Wellcome Research and Development Limited, Stevenage, U.K. Aqueous Solubility Prediction of Drugs Based on Molecular Topology and Neural Network Modeling. Jarmo Huuskonen, Marja Salo, and Jyrki Taskinen, University of Helsinki, Helsinki, Finland. An Algorithm for Counting Spanning Trees in Labeled Molecular Graphs Homeomorphic to Cata-Condensed Systems. P. E. John, R. B. Mallion, and I. Gutman, Technische Universita¨t, Ilmenau, Ilmenau/Thu¨ringen, Bundesrepublik, Deutschland, Federal Republic of Germany, The King’s School, Canterbury, Kent, U.K., and University of Kragujevac, Kragujevac, Yugoslavia. Correlation of Aqueous Solubility of Hydrocarbons and Halogenated Hydrocarbons with Molecular Structure. Paul D. T. Huibers and Alan R. Katritzky, Massachusetts Institute of Technology, Cambridge, MA, and University of Florida, Gainesville, FL. QSPR Correlation of Glass Transition Temperatures of High Molecular Weight Polymers. Alan R. Katritzky, SuleV Sild, and Mati Karelson, University of Florida, Gainesville, FL, and University of Tartu, Estonia. A Cellular Automation Model of Acid Dissociation. Lemont B. Kier, Chao-Kun Cheng, Michael Tute, and Paul G. Seybold, Virginia Commonwealth University, Richmond, VA, University of Canterbury Kent, Canterbury, U.K., and Wright State University, Dayton, OH. GA Strategy for Variable Selection in QSAR Studies: GA-Based Region Selection for CoMFA Modeling. Toshiro Kimura, Kiyoshi Hasegawa, Kimito Funatsu, Toyohashi University of Technology, Tempaku-cho, Toyohashi, Japan. Negative Curvature Surfaces in Chemical Structures. R. B. King, University of Georgia, Athens, GA. On the Use of Chemical Function Based Alignments as Input for 3D-QSAR. Thierry Langer and Re´ my D. Hoffmann, University of Innsbruck, Innrain, Innsbruck, Austria, and Molecular Simulations SARL, Parc Club Orsay Universite´, Orsay, France. RECAPsRetrosynthetic Combinatorial Analysis Procedure: A Powerful New Technique for Identifying Privileged Molecular Fragments with Useful Applications in Combinatorial Chemistry. Xiao Qing Lewell, Duncan Judd, SteVe Watson, and Mike Hann, Glaxo Wellcome Research and Development, Medicines Research Centre, Stevenage, Hertfordshire, U.K. Approach to Estimation and Prediction for Normal Boiling Point (NBP) of Alkanes Based on a Novel Molecular Distance-Edge (MDE) Vector. Shushen Liu, Chenzhong Cao, and Zhiliang Li, Hunan University, Changsha, P. R. China, Guilin Institute of Technology, Guilin, P. R. China, Xiangtan Teacher’s College, Xiangtan, P. R. China, and University of Science and Technology of China (USTC), Heifei, P. R. China. An All-Path Version of the Wiener Index. IstVa´ n LukoVits, Hungarian Academy of Sciences, Budapest, Hungary. Solvation Free Energies of Small Amines: An Interpretation Thereof and Its General Significance. A. MiklaVc, National Institute of Chemistry, Hajdrihova, Ljubljana, Slovenia.
J. Chem. Inf. Comput. Sci., Vol. 38, No. 1, 1998 11A
Numerical Determination of the Kekule´ Structure Count of Some Symmetrical Polycyclic Aromatic Hydrocarbons and Their Relationship with π-Electronic Energy (A Computational Approach). Rama K. Mishra and Swarna M. Patra, Sambalpur University, Jyoti Vihar, India. Prediction of Infinite Dilution Activity Coefficients of Organic Compounds in Aqueous Solution from Molecular Structure. Brooke E. Mitchell and Peter C. Jurs, Penn State University, University Park, PA. DIVSEL and COMPLIBsStrategies for the Design and Comparison of Combinatorial Libraries using Pharmacophoric Descriptors. Stephen D. Pickett, C. Luttmann, V. Guerin, A. Laoui, and E. James, RhonePoulenc Rorer, Dagenham Research Centre, Dagenham, Essex, U.K. Pattern Recognition and Alternative Physical Chemistry Methodologies. Lionello Pogliani, Universita` della Calabria, Rende, Italy. Lead Discovery Using Stochastic Cluster Analysis (SCA): A New Method for Clustering Structurally Similar Compounds. Charles H. Reynolds, Ross Druker, and Lori B. Pfahler, Rohm and Haas Company, Spring House, PA. Mining the NCI Anticancer Drug Discovery Databases: Genetic Function Approximation for the QSAR Study of Anticancer Ellipticine Analogs. Leming M. Shi, Yi Fan, Timothy G. Myers, Patrick M. O’Connor, Kenneth D. Paull, Stephen H. Friend, and John N. Weinstein, National Cancer Institute, National Institutes of Health, Bethesda, MD, and Fred Hutchinson Cancer Research Center/NCI, Seattle, WA. Analysis of Permanent Electric Dipole Moments of Aliphatic Hydrocarbon Molecules. 2. DFT Results. Gyula Tasi and Fujio Mizukami, National Institute of Materials and Chemical Research, Higashi, Tsukuba, Ibaraki, Japan, and Jo´zsef Attila University, Szeged, Hungary. Maximum Common Substructures of Organic Compounds Exhibiting Similar Infrared Spectra. K. Varmuza, P. N. PencheV, and H. Scsibrany, Technical University of Vienna, Vienna, Getreidemarkt, Austria. Quality Criteria of Genetic Algorithms for Structure Optimization. Ron Wehrens, Erno¨ Pretsch, and Lutgarde M. C. Buydens, University of Nijmegen, Toernooiveld, Nijmegen, The Netherlands, and Swiss Federal Institute of Technology (ETH), Zu¨rich, Switzerland. CI9804802
