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Tentative Program Time Activity Location Sunday, June 22nd   Conference participants arrive in Duluth   12:00pm-6:30pm Check-in at UMD Residence Housing & on-site registration Lake Superior Hall 5:30pm-8:00pm On-site registration (continued) Campus Center Wedge 6:00pm-8:00pm Evening reception for conference participants Campus Center Wedge Monday, June 23rd 7:00am-9:00am Breakfast Residence Dining Center 9:00am-10:15am Welcome and Inauguration Campus Center 120   Kathryn A. Martin, Chancellor, UMD Vincent Magnuson, Vice Chancellor for Academic Administration, UMD Gerald Niemi, Director, Center for Water and the Environment, NRRI Subhash C. Basak, NRRI & ISMC Bruce Corrie, Dean, Concordia University Meredith McQuaid, Associate Vice President and Dean for International Programs, UM Arabinda Mitra, Director, Indo-US Science and Technology Forum   10:15am-11:00am Coffee Break Campus Center Wedge 11:00am-12:00pm Inaugural Session–Subhash C. Basak, Chair Campus Center 120 11:00-12:00 [O18] Apurba Bhattacharjee, Walter Reed Army Institute of Research, Silver Spring, Maryland 20910-7500, USA. Role of calculated stereo-electronic properties and in silico pharmacophore models in the discovery and design of novel insect repellents.   12:00pm-1:30pm Lunch Residence Dining Center 1:30pm-2:50pm General Session 1–George Trachte, UMD Pharmacology, Chair Campus Center 120 1:30-2:10 [O12] Daniel L. Villeneuve, US EPA Mid-Continent Ecology Division, Duluth, Minnesota, 55804, USA. Mining minnows: An integrated systems biology approach to link mode of action to ecologically-relevant outcomes.   2:10-2:50 [O06] Jose Serrano, USEPA, Office of Research and Development, Duluth, Minnesota, 55804, USA. Identification of protein biomarkers in plasma of model aquatic species exposed to endocrine disrupters by state-of-the-art proteomic, bioinformatic and computational approaches.   2:50pm-3:20pm Coffee Break Campus Center Wedge 3:20pm-4:40pm General Session 1 (continued) Campus Center 120 3:20-4:00 [O03] Srinand Sreevatsan, University of Minnesota, St. Paul, Minnesota 55108, USA. Comparative proteomics analysis of Mycobacterium bovis and Mycobacterium avium subsp. paratuberculosis infections.   4:00-4:40 [O02] Subhash C. Basak, Natural Resources Research Institute, Duluth, Minnesota 55811, USA. Chemo-bioinformatics: An integration of molecular structure and “omics” based approaches for predicting bioactivity.   5:00pm-6:45pm Dinner Residence Dining Center Tuesday, June 24th 7:00am-9:00am Breakfast Residence Dining Center 9:00am-10:20am Session 2–Paul Siders, UMD Chemistry and Biochemistry, Chair Campus Center 120 9:00-9:40 [O21] Kevin McLaughlin, Department of Chemistry, University of Wisconsin – River Falls, River Falls, Wisconsin 54022, USA. Some interesting problems arising from the Hosoya Index.   9:40-10:20 [O22] Jerry Ray Dias, Department of Chemistry, University of Missouri, Kansas City, Missouri 64110-2499, USA. Spectacular regularities in the isomer numbers of select subclasses of benzenoid hydrocarbons and related systems.   10:20am-10:40am Coffee Break 10:40am-12:00pm Session 2 (continued) Campus Center 120 10:40-11:20 [O14] Ramanathan Natarajan, Centre for Mathematical Sciences, Arunapuram, Pala, Kerala, India, and Department of Chemical Engineering, Lakehead University, Thunder Bay, Canada P7B5E1. Numerical characterization molecular chirality.   11:20-12:00 [O04] Seymour B. Elk, Elk Technical Associates, New Milford, New Jersey 07646-1203, USA. Expanding the purview of biparametric nomenclature to include many more molecular rearrangements and selected hetero-atom covalent bondings.   12:00pm-1:30pm Lunch Residence Dining Center 1:30pm-2:50pm Session 3–Session Chair TBA Campus Center 120 1:30-2:10 [O17] Jessica J. Kraker, University of Wisconsin–Eau Claire, Eau Claire, Wisconsin 54702, USA. Recent directions in predictor selection.   2:10-2:50 [O10] Shreekant Deshpande, Medicinal and Process Chemistry Division, Central Drug Research Institute, Lucknow–226 001, India. Is feature selection essential for ANN modeling.   2:50pm-3:20pm Coffee Break Campus Center Wedge 3:20pm-4:40pm Session 3 (continued) Campus Center 120 3:20-4:00 [O26] Guillermo Restrepo, Laboratorio de Química Teórica, Universidad de Pamplona, Pamplona, Colombia and Department of Mathematics, University of Bayreuth, Bayreuth, Germany. Turning partial orders into total orders, a step-by-step approach.   4:00-4:40 [O13] S.K. Ray, Birla Institute of Technology and Science, Pilani, Goa campus, NH-17B Zuari Nagar, Goa–403726, India. 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.   5:00pm-6:45pm Dinner Residence Dining Center 7:00pm-9:00pm Poster Session–Ramanathan Natarajan, Chair Kirby Ballroom   [P01] Bhargavi Kondagari [P02] Jon Rumbley [P03] Ramanathan Natarajan [P04] Jerry Ray Dias [P05] Ramanathan Natarajan [P06] Uma Vuruputuri [P07] Keith Lodge [P08] Muralidharan Jothi [P09] Ambarnil Ghosh [P10] Denise Mills [P11] Keith Lodge [P12] Guillermo Restrepo   Wednesday, June 25th 7:00am-9:00am Breakfast Residence Dining Center 9:00am-10:20am Session 4–George Vacek, Chair Campus Center 120 9:00-9:40 [O11] Yoshimasa Takahashi, Department of Knowledge-based Information Engineering, Toyohashi University of Technology, 1-1 Hibarigaoka, Tempaku-cho, Toyohashi 441-8580, Japan. Making a structure-activity dictionary based on non-terminal vertex graph (NTG).   9:40-10:20 [O19] Michael Wester, Department of Mathematics and Statistics, University of New Mexico, Albuquerque, New Mexico, USA. Scaffold topologies.   10:20am-10:40am Coffee Break Campus Center Wedge 10:40am-12:00pm Session 4 (continued) Campus Center 120 10:40-11:20 [O01] Rajarshi Guha, School of Informatics, Indiana University, Bloomington, Indiana 47408, USA. Characterizing the structure activity landscape and implications for predictive modeling and molecular representations.   11:20-12:00 [O16] David Stanton, Modeling & Simulations Department, Procter & Gamble, Cincinnati, Ohio 45253, USA. Optimizing the potency of N-terminal capped tetra-peptide [R-NH-His-D-Phe-Arg-Trp-NH2] agonists of hMC1R: Are we there yet?   12:00pm-12:15pm Group Photo TBA 12:15pm Meeting adjourned for the day 12:00pm-1:30pm Lunch Residence Dining Center 1:30pm-2:50pm Session 5–CANCELLED Campus Center 120 5:00pm-6:45pm Dinner Residence Dining Center Thursday, June 26th 7:00am-9:00am Breakfast Residence Dining Center 9:00am-10:20am Session 6–Venkatram Mereddy, UMD Chemistry and Biochemistry, Chair Campus Center 120 9:00-9:40 [O15] Gaurav Varshney, Department of Mathematics, Indian Institute of Technology Roorkee, India. Numerical modeling of drug coating in the arterial stent.   9:40-10:20 [O07] Muralidharan Jhoti, Kongunadu Arts and Science College, GN Mills post, Coimbatore-29, Tamilnadu, India. In silico functional characterization of hypothetical proteins (Rickettsia typhi).   10:20am-10:40am Coffee Break Campus Center Wedge 10:40am-12:00pm Session 6 (continued) Campus Center 120 10:40-11:20 [O20] Jon Rumbley, University of Minnesota Duluth, Duluth, Minnesota 55812, USA. Searching for complementarity, the organic anion transporting polypeptides (Oatps) and their transport of important endobiotic and xenobiotic substrates.   11:20-12:00 [O25] George Vacek, Hewlett-Packard, Duluth, Minnesota 55812, USA. Trends in high-performance computing in mathematical chemistry and related disciplines.   12:00pm-1:30pm Lunch Residence Dining Center 1:30pm-3:00pm Panel Discussion–Apurba Bhattacharjee, Chair Campus Center 120 Topic: Promises and pitfalls of mathematical approaches to the 'omics sciences for chemical evaluation.   3:00pm-3:30pm Coffee Break Campus Center Wedge 6:00pm-9:00pm Banquet—Midi Restaurant in the historic Fitger's Brewery Complex along the shore of Lake Superior Midi Restaurant Friday, June 27th 7:00am-9:00am Breakfast Residence Dining Center 9:00am-10:20am Session 7–Uma Vuruputuri, Chair Campus Center 120 9:00-9:40 [O05] Andres Bernal, Grupo de Química Teórica, Universidad Nacional de Colombia, Bogotá DC, Carrera 30 N° 45-03, Bogotá, Colombia. A hyperdigraphic model of chemical activity: acid-basic behaviour from a network model.   9:40-10:20 [O09] Ganapathy S. Natarajan, Department of Mechanical and Industrial Engineering, University of Minnesota Duluth, Duluth, Minnesota 55812, USA. Intercorrelation of DNA sequence descriptors.   10:20am-10:40am Coffee Break Campus Center Wedge 10:40am-12:00am Session 7 (continued) Campus Center 120 10:40-11:20 [O24] Brian D. Gute, Natural Resources Research Institute, Duluth, Minnesota 55811, USA. Tailoring molecular similarity methods to optimize activity estimation.   11:20pm-12:00pm Concluding Remarks Campus Center 120 12:00pm-1:30pm Lunch Residence Dining Center 1:30pm Participants Depart

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