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Tentative List of Speakers and Titles Platform Presentation Titles 103 molecular data predicted using row and column indices, by R. Hefferlin Application of molecular mechanics to metal binding sites in proteins: Size and change selectivity, by J. Riehl Application of novel molecular alignment method using Hopfield Neural Network to 3D-QSAR, by K. Funatsu Applications of chemodescriptors and biodescriptors in predictive toxicology: An integrated approach, by S.C. Basak An array of possibilities with microbial models, by L. Herron-Olson Boiling points of halogenated aliphatic compounds: A quantitative structure-property relationship for prediction and validation, by T. Öberg Characterization of proteomics maps by neighborhood cluster graphs, by Z. Bajzer Classification of pharmacological activity using TFS/ANN, by Y. Takahashi A comparison of CoMFA, HQSAR, and SKEYS/GFA derived quantitative structure-activity relationships for estrogen receptor binding affinities of structurally diverse compounds, by C. Waller Complexity and self-organization of dynamic evolutionary networks, by D. Bonchev Coulson function and Hosoya index: Extension of the relationship to polycyclic graphs and to new types of matching polynomials, by G. Cash A critical distance model for the energy of activation of the Bergman cyclization of enediynes, by A. Mitra Design of directed combinatorial chemistry libraries, by F. Gu Differential protein expression data derived from toxicoproteomics approaches, by F.A. Witzmann DNA invariants based on nonoverlapping triplets of nucleotide bases, by A.T. Balaban Elucidating pharmacophore patterns of drugs that bind to P-glycoprotein, by O. Clement Embarrassment of riches: Statistical issues of having many features, by D. Hawkins Experimental, analytical, and computational challenges of applying proteomic technologies to understanding the health, by J. Pounds Fast lead identification protocol (FLIP) for structure based data mining using 3D fingerprints, by A. Kulkarni Fibonacci and Lucas numbers in cactus skeletons, by H. Hosoya Gene transcript analysis of the blood-brain barrier, by L.R. Drewes A graph representation of the core electrons in molecular connectivity, by L. Pogliani Modeling of quantitative structure-pharmacokinetic relationships, by K. Krishnan Molecular informatics and mathematical chemistry, by P.G. Mezey On parametric TIs: Bridging the gap between ecological statistics and mathematical chemistry, by C. Ricotta Partial order in environmental chemistry and ecological applications, by R. Brüggemann Partial orderings in chemistry, by D.J. Klein Protease inhibitors of mammalian Proprotein Convertases and their cellular delivery in therapeutic applications, by Ajoy Basak Proteomics map invariants based on the neighborhood graphs, by M. Randic QSPR study on the bioconcentration factors of nonionic organic compounds in fish by charateristic root index and semi-empirical molecular descriptors, by M.Turker Sacan Quantum chemistry & graph theory based methods for predictive computational toxicology, by K. Balasubramanian Real-world applications of QSAR models: Drug discovery and optimization, by V. Gombar Self organizing map and counter propagation neural network as a tool in structure-property modelling, by M. Vracko Some relationships between physical chemistry and molecular topology, by J. Galvez Structurally classifying protein binding sites: from drug targets to anti-targets, by D. Sem Theoretical studies of the liquid and solid phase transition of bulk argon system, by C. Muguruma Topological aspects of superconductivity in metal borides, by R.B. King Toward a universal chemical function based three-dimensional pharmacophore model for antimalarial activity using the catalyst methodology, by A. Bhattacharjee Variable subset selection by genetic algorithms: A chance for knowledge or knowledge by chance?, by R. Todeschini Virtual screening and hit-to-lead development in drug discovery, by V.N. Viswanadhan Poster Titles A 3D QSAR pharmacophore model and quantum chemical structure activity analysis of Chloroquine(CQ)-resistance reversal, by A.K. Bhattacharjee Application of QSTRs in the selection of a surrogate toxicity value for a chemical of concern, by C. Moudgal An assessment of the performance of the rat chronic LOAEL model for a wide variety of chemicals by TOPKAT, a commercial QSAR software, by R. Venkatapathy Characteristics of high-quality data for QSARs: an ER case study, by J. Denny The characterization of molecular branching and helices using distance/distance matrices, by S. Bobst Chemometrics in modeling of analytical processes and in QSAR/QSPR, by M. Vracko A comparison of arbitrary versus tailored similarity spaces in property / toxicity estimation , by B.D. Gute Complexity analysis of protein-protein interaction networks in Saccharomyces Cerevisiae, by D. Bonchev Development of a gene-expression array focusing on the hypothalamus-pituitary-thyroid axis in Xenopus laevis, by J. Korte Estimation of blood:air partition coefficients of volatile organic chemicals using molecular descriptors, by D. Mills Estimation of estrogen receptor binding affinity using theoretical molecular descriptors, by D. Mills Estimation of tissue:air partition coefficients: a comparison of structure- and property-based methods, by D. Mills Hierarchical QSAR analysis for the toxicity prediction of halocarbons, by B.D. Gute Hierarchical quantitative structure-toxicity relationship (Hi-QSTR) modeling of chemical toxicity, by D. Mills Mapping four-atomic molecules and their data in octahedral coordinates, by R. Hefferlin A new chemical index inspired by biological plastic evolution: Valence-isoelectronic series of aromatics, by F. Torrens A proteomic analysis of the blood-brain barrier, by N. Basak QSPRs for melting points of ionic liquids, by S. Trohalaki Quantitative structure-activity relationships for the dermal penetration of polycyclic aromatic hydrocarbons, by A. Balaban Quantitative structure–property relationships with descriptors derived from the distance and reverse Wiener matrices, by A. Balaban The quest for "reliable" data -- insights into the measurement of the octanol-water partition coefficient, part II, by K.B. Lodge A topological index study of highly branched polymers, by K.W. McLaughlin Use of calculated molecular descriptors in quantitative structure activity relationship modelling of 2-substituted isonicotinic acid hydrazine, by M.C. Bagchi Use of calculated chemodescriptors in toxicity prediction of halocarbons, by B.D. Gute Use of topological indices in predicting aryl hydrocarbon (Ah) receptor binding affinity of dibenzofurans: A hierarchical QSAR approach, by D. Mills

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