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Tentative List of Titles and Speakers Submitted Platform Presentations Title Presenter Characterizing the structure activity landscape and implications for predictive modeling and molecular representations Rajarshi Guha Chemo-bioinformatics: An integration of molecular structure and “omics” based approaches for predicting bioactivity Subhash C. Basak Comparative proteomics analysis of Mycobacterium bovis and Mycobacterium avium subsp. paratuberculosis infection Srinand Sreevatsan Expanding the purview of biparametric nomenclature to include many more molecular rearrangements and selected hetero-atom covalent bondings Seymour B. Elk A hyperdigraphic model of chemical activity: acid-basic behaviour from a network model Andrés Bernal Identification of protein biomarkers in plasma of model aquatic species exposed to endocrine disrupters by state-of-the-art proteomic, bioinformatic and computational approaches Jose Serrano In silico functional characterization of hypothetical proteins (Rickettsia typhi) Muralidharan Jothi Intercorrelation of DNA sequence descriptors Ganapathy S. Natarajan Is feature selection essential for ANN modeling Shrikant Deshpande Making a structure-activity dictionary based on non-terminal vertex graph (NTG) Yoshimasa Takahashi Mining minnows: An integrated systems biology approach to link mode of action to ecologically-relevant outcomes Daniel Villeneuve Mutation at 235th nucleotide replacing GGA to GGG in mutated Myc gene brings the characteristic value of the resultant gene to that of the normal gene down-regulating over-expression and cancer growth: A computational genomic approach S.K. Ray Numerical characterization molecular chirality Ramanathan Natarajan Numerical modeling of drug coating in the arterial stent Gaurav Varshney Optimizing the potency of N-terminal capped tetrapeptide [R-NH-His-D-Phe-Arg-Trp-NH2] agonists of hMC1R: Are we there yet? David Stanton Recent directions in predictor selection Jessica J. Kraker Role of calculated stereo-electronic properties and in silico pharmacophore models in the discovery and design of novel insect repellents Apurba K. Bhattacharjee Scaffold topologies Michael Wester Searching for complementarity, the organic anion transporting polypeptides (Oatps) and their transport of important endobiotic and xenobiotic substrates Jon Rumbley Some interesting problems arising from the Hosoya Index Kevin McLaughlin Spectacular regularities in the isomer numbers of select subclasses of benzenoid hydrocarbons and related systems Jerry Ray Dias Tailoring molecular similarity methods to optimize activity estimation Brian D. Gute Trends in high-performance computing in mathematical chemistry and related disciplines George Vacek Turning partial orders into total orders, a step-by-step approach Guillermo Restrepo Submitted Poster Presentations Title Presenter 3D structure prediction and docking studies of Bcl-2L10 protein Bhargavi Kondagari Competitive inhibition of Oatp1c1-mediated thyroxine transport by the fenamate class of nonsteroidal anti-inflammatory drugs Jon Rumbley Computer-assisted design of chelating mineral collectors Ramanathan Natarajan Coronoid hydrocarbons as models for vacancy hole defects in a perfect graphite layer Jerry Ray Dias DNA sequence descriptors based on information theory Ramanathan Natarajan In silico binding studies of a new apoptotic target protein--AT1 Uma Vuruputuri An insight into the relationship between the sediment, or soil, sorption coefficient. Koc, and the octanol-water partition coefficient, Kow, for nonionic organic compounds Keith B. Lodge Molecular docking analysis of lactate dehydrogenase inhibitors of Cryptosporidium parvum Muralidharan Jothi Numerical characterization studies of mutations among neuraminidase gene sequences of the H5N1 avian flu strains from 1997 to 2007 Ambarnil Ghosh Posetic substitution-reaction networks Guillermo Restrepo Prediction of biological partition coefficients: Calculated molecular descriptors vs experimentally determined properties Denise Mills The quest for “reliable” data – a new method for the measurement of fugacity and the Henry’s law constant for volatile organic compounds containing chromophores Keith B. Lodge

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