Technical Program | Chicago |
| Sunday, 3/25/2007 8:40 PM - 4:40 PM Hyatt Regency McCormick 12 C/D, Oral |
Symposium Honoring Gary Wiggins |
| Organized by: Michaeleen Trimarchi, Andrea Twiss-Brooks |
8:40 AM | Introductory Remarks | ||||||
8:45 AM | Fanfare for an uncommon man: a tribute to Gary Wiggins' contributions to the chemical information profession F. Bartow Culp | ||||||
9:30 AM | Changing nature of academic librarianship: Implementing a distributed institutional repository Jeremy R Garritano | ||||||
10:00 AM | Hands-on learning: developing a creativity collection Ted Baldwin | ||||||
10:30 AM | Challenges in Developing a Global Alerting System Leah Sandvoss | ||||||
11:00 AM | Corporate libraries: evolving as the electronic resources evolve Marilynn J Dunker | ||||||
11:30 AM | Lunch Break |
2:00 PM | Towards a global chemical knowledgebase Peter Murray-Rust | ||||||
2:30 PM | Integrating text and literature sources with traditional chemoinformatics tools David J Wild | ||||||
3:00 PM | When will the evolution of chemical information on the Internet turn into a revolution? Stephen R. Heller | ||||||
3:30 PM | The promise and reality of turning chemical literature into information Thompson N. Doman | ||||||
4:00 PM | The present and future of informatics in chemistry Trevor W. Heritage Phil McHale, Tim Hoctor | ||||||
4:30 PM | Concluding Remarks |
| Sunday, 3/25/2007 2:00 PM - 5:20 PM Hyatt Regency McCormick 12 B, Oral |
Computer Assisted Drug Design: Reminiscing about the Future. A Symposium Honoring Yvonne C. Martin |
| Organized by: Osman F. Güner, Alexander Tropsha |
2:00 PM | Bibliometric analysis of chemoinformatics Peter Willett | ||||||
2:30 PM | Still searching for the perfect fingerprint Robert D Brown | ||||||
3:00 PM | Virtual screening for new chemotypes using compound similarity measures Ingo A. Muegge | ||||||
3:30 PM | Intermission | ||||||
3:50 PM | Lead-like, drug-like or “pub-like”: How different are they? Tudor I. Oprea | ||||||
4:20 PM | Computer-Aided Drug Design: the next twenty-five years John Van Drie | ||||||
4:50 PM | What I learned from a career in computer-assisted molecular design Yvonne Martin |
| Monday, 3/26/2007 9:00 AM - 5:30 PM Hyatt Regency McCormick 12 C/D, Oral |
Chemistry Applications Involving Data Analysis and Visualization |
| Organized by: Anthony J. Trippe |
9:00 AM | ChemDB: A public database of small molecules and related chemoinformatics resources Jonathan Chen Erik Linstead, S. Joshua Swamidass, Dennis Wang, Yimeng Dou, Pierre F. Baldi | ||||||
9:30 AM | Characterization of spectra and other analytical data via combination of two methods: multivariate processing and overlap density heatmap visualization Gregory M. Banik Michelle D'Souza, Marie Scandone | ||||||
10:00 AM | Novel visualization techniques for the analysis of molecular properties Joseph Corkery Brian Kelley, Kevin Schmidt, Mark McGann, Robert Tolbert, Anthony Nicholls | ||||||
10:30 AM | Spectral clustering of chemical datasets Rajarshi Guha David J Wild | ||||||
11:00 AM | Data analysis and visualization: Some case studies Donald Walter | ||||||
11:30 AM | Lunch Break | ||||||
1:30 PM | Analysis of documents pertaining to the phenomena of RNA interference Brian Sweet | ||||||
2:00 PM | Uncovering competitive technology intelligence from chemical information in patent databases Bob Stewart | ||||||
2:30 PM | Text visualization in chemistry: Roadblocks and rewards Jeffrey D. Saffer | ||||||
3:00 PM | A new key-based molecular fingerprinter for visualization and data analysis in compound clustering, similarity searching, and substructure commonality analysis Norah E. MacCuish John D. MacCuish | ||||||
3:30 PM | Selection of commercially available lead discovery compounds potentially active against P. falciparum methionine aminopeptidase by substance analysis and clustering Anthony J. Trippe | ||||||
4:00 PM | Intermission | ||||||
4:30 PM | Open Meeting. CINF Division | ||||||
5:00 PM | Open Meeting. Committees on Publications and Chemical Abstracts Service |
| Monday, 3/26/2007 8:25 AM - 4:00 PM Hyatt Regency McCormick 12 B, Oral |
This One is Just Right! Information Resources for Small Colleges |
| Organized by: Andrea B. Twiss-Brooks |
8:25 AM | Introductory Remarks | ||||||
8:30 AM | Right now, approximating just right! Chemical information resources for small/all [Canadian] colleges and universities Brian Maurice Lynch Lai Im Lancaster | ||||||
9:00 AM | Information literacy in the chemistry major: Stretching our money at Augustana College Connie Ghinazzi Dell Jensen Jr., Richard Narske | ||||||
9:30 AM | Delivering chemical information in the age of tight budgets: Faculty and librarian cooperation at Trinity University Steven M. Bachrach Barbara MacAlpine | ||||||
10:00 AM | SciFinder Scholar, Chemical Abstracts Student Edition or General Science Abstracts: which should you ask your library to purchase? Patricia Kirkwood | ||||||
10:30 AM | Make the most of what you have: use Scifinder Scholar as a collection development tool Donna R. Resetar | ||||||
11:00 AM | Meeting the challenge of "The New Biology" for college libraries and librarians in the post-genomic era Frederick Stoss | ||||||
11:30 AM | Lunch Break |
1:55 PM | Introductory Remarks | ||||||
2:00 PM | Effective teaching requires comprehensive reaction databases Valentina Eigner Pitto Josef Eiblmaier, Hans Kraut, Heinz Saller, Peter Loew | ||||||
2:30 PM | ChemgaPedia Enzyclopedia: A new electronic visualization program for teaching and learning organic chemistry Guenter Grethe | ||||||
3:00 PM | Creation of an instructional module for small college science librarians highlighting free chemistry resources and their use in undergraduate instruction Susan K. Cardinal Carrie L. Newsom | ||||||
3:30 PM | One answer: Online access to chemical information at community colleges, but what are the questions? R. G. Landolt |
| Monday, 3/26/2007 8:00 PM - 10:00 PM Hyatt Regency Chicago Riverside Center, Poster |
Sci-Mix Poster Session |
| Organized by: Leah R. Solla |
8:00 PM | ChemDB: A public database of small molecules and related chemoinformatics resources Jonathan Chen Erik Linstead, S. Joshua Swamidass, Dennis Wang, Yimeng Dou, Pierre F. Baldi | ||||||
8:00 PM | Characterization of spectra and other analytical data via combination of two methods: multivariate processing and overlap density heatmap visualization Gregory M. Banik Michelle D'Souza, Marie Scandone | ||||||
8:00 PM | Creation of an instructional module for small college science librarians highlighting free chemistry resources and their use in undergraduate instruction Susan K. Cardinal Carrie L. Newsom | ||||||
8:00 PM | A novel cheminformatics study of non-peptidic HIV protease inhibitors using machine learning and statistical too Barun Bhhatarai Srinivas Alla, Chad R Bernier, Rajni Garg, Sunil Kumar | ||||||
8:00 PM | Pharmacokinetic modeling of anti- HIV protease ritonavir analogs Raghava Chaitanya Kasara Barun Bhhatarai, Rajni Garg | ||||||
8:00 PM | Understanding the effect of benchmark dataset composition on the validation and optimization of ligand based virtual screening using self-organizing maps Sebastian G. Rohrer Knut Baumann | ||||||
8:00 PM | Data Mining of NIH DTP Human Tumor Cell Line Screen Data for Anticancer Drug Discovery Huijun Wang David J Wild | ||||||
8:00 PM | A method for calculating the pKa values of small and large molecules Ferenc Csizmadia Jozsef Szegezdi | ||||||
8:00 PM | NCL-3D: a 3D natural compound library for computer-aided anticancer drug discovery Zengjian Hu William M. Southerland | ||||||
8:00 PM | Classification of proteomics data by kernel methods Kailin Tang Tonghua Li | ||||||
8:00 PM | Fabrication of Chemical and Engineering Devices KM. Choi | ||||||
8:00 PM | Gas Chromatography determining 2-methylnaphthalene and 2-methylnaphthoquinone-1,4 in electrosynthesis reaction solution Song Chengying Liu Zhisheng, Wang Liucheng, Zhao Jianhong, Zhao Mingxing | ||||||
8:00 PM | Loop fitting with a combined force field and shape potential Brian P. Kelley Geoffrey Skillman, Matthew Stahl, Stanislaw Wlodek, Anthony Nicholls | ||||||
8:00 PM | Optimization of LC/APCI-MS quinone isomer separation Aidee Gonzalez Krishna L. Foster, Grady Hanrahan | ||||||
8:00 PM | Implementation of scientific 'blogging" into chemical laboratory research Albert C. Fahrenbach Amar H Flood | ||||||
8:00 PM | Surface interaction property based similarity searching with the eHiTS Filter Darryl Reid Zsolt Zsoldos, Bashir Sadjad, Aniko Simon | ||||||
8:00 PM | Using text mining software to identify drug, compound, and disease relationships in the literature Darryl A. León | ||||||
8:00 PM | Developing Semantic Web Service for Chemical Informatics Xiao Dong David J Wild | ||||||
8:00 PM | Something old, something new: creating an undergraduate chemical information seminar Teri M. Vogel Barbara A. Sawrey |
| Tuesday, 3/27/2007 8:30 AM - 5:00 PM Hyatt Regency McCormick 12 C/D, Oral |
The Evolving Network of Scientific Communication |
| Organized by: David P Martinsen |
8:30 AM | Introductory Remarks | ||||||
8:35 AM | Implementation of scientific 'blogging" into chemical laboratory research Albert C. Fahrenbach Amar H Flood | ||||||
9:00 AM | Filling the void: Organizations and social networking Dennis S. Loney | ||||||
9:25 AM | New global communication process in thermodynamics and its impact on quality of published experimental data Michael Frenkel Robert D. Chirico, Vladimir V. Diky, Chris D. Muzny, Qian Dong, Kenneth N. Marsh, John H. Dymond, William A. Wakeham, Stephen E. Stein, Erich Koenigsberger, Anthony R. H. Goodwin, Joseph W. Magee, Michiel S. Thijssen, William M. Haynes, Suphat Watanasiri, Marco Satyro, Martin Schmidt, Andrew I. Johns, Gary R. Hardin | ||||||
9:50 AM | Semantic chemical publishing Nick E Day Peter T. Corbett, Peter Murray-Rust | ||||||
10:15 AM | Data lifecycle and curation of laboratory experimental data Tony Hey | ||||||
10:40 AM | The semantic wiki as a model for an intelligent chemistry journal Henry S. Rzepa | ||||||
11:05 AM | Standard domain ontologies: The rate limiting step for the "Next Big Change" in scientific communication Allen Renear | ||||||
11:30 AM | Lunch Break |
2:00 PM | Enhancing the web experience with ACS journals Evelyn Jabri Sarah Tegen | ||||||
2:25 PM | Podcasting and social bookmarking at Nature Joanna C Scott Timo Hannay | ||||||
2:50 PM | Beyond searching: Adding increased value to today's scientific databases Michael Dennis | ||||||
3:15 PM | Google Scholar: The adventure continues Anurag Acharya | ||||||
3:40 PM | Recommendation systems for research Marc F. Krellenstein | ||||||
4:05 PM | Collaborative filtering in a scholarly context Georgios Papadopoulos | ||||||
4:30 PM | Modeling the scholarly community from usage data Johan Bollen |
| Tuesday, 3/27/2007 8:30 AM - 11:15 AM Hyatt Regency McCormick 12 B, Oral |
Sustainable Resources: Science and Information Sources |
| Organized by: Bill Town, Leah R. Solla, Samantha Swann |
8:30 AM | Introductory Remarks | ||||||
8:35 AM | Designing a new industry for sustainability: Life cycle analysis for the emerging bioeconomy Bruce E. Dale | ||||||
9:15 AM | Emerging technologies for renewable materials in the UK and EU Jeremy Tomkinson Alison Hamer | ||||||
9:45 AM | Biofuels: From an information perspective Kathleen Sands | ||||||
10:15 AM | Survey of information resources covering renewable fuels, chemicals and energy Samantha Swann | ||||||
10:45 AM | Discussion |
| Tuesday, 3/27/2007 2:00 PM - 5:30 PM Hyatt Regency McCormick 12 B, Oral |
Advances in 3D Pharmacaphores and 3D Searching |
| Organized by: Osman F. Güner |
2:00 PM | Ligand Binding and Circular Permutation modify Residue Interaction Network in DHFR Buyong Ma Zengjian Hu, Donnell Bowen, William M. Southerland, Yongping Pan, Antonio del Sol, Ruth Nussinov | ||||||
2:30 PM | Chemical superposition and pharmacophore elucidation by SCAPFOld: Self-Consistent Atomic Property Field Optimization Maxim Totrov | ||||||
3:00 PM | Surface interaction property based similarity searching with the eHiTS Filter Darryl Reid Zsolt Zsoldos, Bashir Sadjad, Aniko Simon | ||||||
3:30 PM | Effect of query structure on specificity for flexible 3D searching Philippa RN. Wolohan Robert D. Clark | ||||||
4:00 PM | Adventures in Shape Space Paul Hawkins | ||||||
4:30 PM | New self-organizing algorithm for molecular alignment and pharmacophore development Deepak Bandyopadhyay Dimitris K. Agrafiotis | ||||||
5:00 PM | Analyzing docking results by substructure search in euklidean space Holger Claußen Thomas Zuhl, Marcus Gastreich, Christian Lemmen |
| Wednesday, 3/28/2007 8:25 AM - 12:10 PM McCormick Place North N135, Level 1, Oral |
On Beyond Keyword Searching: Advanced Instruction in Chemical Information |
| Organized by: F. Bartow Culp, Leah R. Solla |
8:25 AM | Introductory Remarks | ||||||
8:30 AM | Something old, something new: creating an undergraduate chemical information seminar Teri M. Vogel Barbara A. Sawrey | ||||||
9:00 AM | Mmm...vanillin: Reaching graduate students through ice cream seminars Jeremy R Garritano | ||||||
9:30 AM | Hands-on remote training in chemical information Peg Renery | ||||||
10:00 AM | Intermission | ||||||
10:10 AM | Taking the graduate classroom teaching a step further Monica Shokeen Kenya T. Powell, Karen L. Wooley, Carolyn J. Anderson | ||||||
10:40 AM | Educating graduate students in chemical information Engelbert Zass | ||||||
11:10 AM | Librarian office hours: An old tool with a new use to improve graduate education Bing Wang | ||||||
11:40 AM | Deconstructing molecules in an organic information course Judith N. Currano |
| Wednesday, 3/28/2007 8:25 AM - 12:00 PM McCormick Place North N134, Level 1, Oral |
Advanced mining and use of life science information |
| Organized by: David J Wild |
8:25 AM | Introductory Remarks | ||||||
8:30 AM | Using text mining software to identify drug, compound, and disease relationships in the literature Darryl A. León | ||||||
8:55 AM | Descriptive and predictive models for in-vitro human cancer cell growth screens Richard Kho Mick Correll, Jonathan Ratcliffe | ||||||
9:20 AM | Towards linking small molecules to biological processes in RSC publications Colin R Batchelor | ||||||
9:45 AM | Applying data mining approaches to further understanding chemical effects on biological systems Chihae Yang Ann M. Richard | ||||||
10:10 AM | Pharmaceutically intuitive chemical space visualization--enabling the discovery of structural relationships and associated biologically relevant properties between substances Anthony J. Trippe | ||||||
10:35 AM | Intermission | ||||||
10:45 AM | Mining and visualizing the chemical content of large databases Hugo O. Villar Mark R. Hansen, Jason Hodges | ||||||
11:10 AM | Developing Semantic Web Service for Chemical Informatics Xiao Dong David J Wild | ||||||
11:35 AM | A tiered screening protocol for the discovery of structurally diverse HIV Integrase inhibitors Rajarshi Guha Debojyoti Dutta, David J Wild, Ting Chen |
| Wednesday, 3/28/2007 1:25 PM - 4:40 PM McCormick Place North N134, Level 1, Oral |
Great Lakes Research: Environmental Issues for a Freshwater Ecosystem |
| Organized by: Andrea B. Twiss-Brooks |
1:25 PM | Introductory Remarks | ||||||
1:30 PM | Fifty years of the International Association for Great Lakes Research Matt F. Simcik | ||||||
2:00 PM | Mass balance models for persistent, bioaccumulative, toxic chemicals (PBTs) in the Great Lakes: Application to Lake Ontario Joseph V. DePinto Russell G. Kreis Jr. | ||||||
2:30 PM | Contaminant mass balance model applications in the Great Lakes: Lower Fox River/Green Bay and Lake Michigan Russell G. Kreis Jr Joseph V. DePinto | ||||||
3:00 PM | Intermission | ||||||
3:10 PM | PBDEs and PCBs in the sediments of the Great Lakes: Distributions, trends, influencing factors, and implications An Li Karl Rockne, Neil C. Sturchio, Wenlu Song, Justin C. Ford, Dave R. Buckley, William J. Mills | ||||||
3:40 PM | The Great Lakes offshore biological dessert and the nearshore slime around the tub David C. Rockwell | ||||||
4:10 PM | Moving the region towards meaningful Great Lakes restoration Kristy Meyer |
| Thursday, 3/29/2007 9:30 AM - 11:00 AM McCormick Place North N134, Level 1, Oral |
General Papers - Scientific Information Resources |
| Organized by: Leah R. Solla |
9:30 AM | Index to physical, chemical and other property data – What's next? Olivia Bautista Sparks Linda Shackle | ||||||
10:00 AM | Open software and open standards may help cease the fire Christoph Steinbeck Tobias Helmus, Stefan Kuhn, Peter Murray-Rust, Miguel Rojas Cherto, Henry S. Rzepa, Ola Spjuth, Jarl E. S. Wikberg, Egon Willighagen | ||||||
10:30 AM | IUPAC name generation: challenges and evaluation Daniel Bonniot | ||||||
11:00 AM | Lunch Break |
| Thursday, 3/29/2007 1:00 PM - 2:30 PM McCormick Place North N134, Level 1, Oral |
General Papers - New Developments and Issues in Chemical Information |
| Organized by: Leah R. Solla |
1:00 PM | Information content in organic molecules: Brownian processing of ribonucleases Daniel J. Graham Jessica L. Greminger | ||||||
1:30 PM | Chemical Terms, a language for cheminformatics György Pirok Nóra Máté, Jozsef Szegezdi, Zsolt Mohacsi, Szabolcs Csepregi, István Cseh, Attila Szabo, Miklos Vargyas, Ferenc Csizmadia | ||||||
2:00 PM | Accounting for 3D descriptors of conformers in QSAR modeling Shaillay K Dogra, Kalyanasundaram Subramanian Achintya Das |