#233 - Technical Sessions

ACS National Meeting
March 25-29, 2007
Chicago, IL

SUNDAY

Session A

Symposium Honoring Gary Wiggins
Moscone Convention Center - 122
Michaeleen Trimarchi, Andrea Twiss-Brooks, Organizers
8:40   Introductory Remarks
8:45 1 Fanfare for an uncommon man: a tribute to Gary Wiggins' contributions to the chemical information profession
F. Bartow Culp - Abstract - PPT - MP3 - HTML
9:30 2 Changing nature of academic librarianship: Implementing a distributed institutional repository
Jeremy R Garritano- Abstract - PPT - MP3 - HTML
10:00 3 Hands-on learning: developing a creativity collection
Ted Baldwin - Abstract - PPT - MP3 - HTML
10:30 4 Challenges in Developing a Global Alerting System
Leah Sandvoss - Abstract - PPT - MP3
11:00 5 Corporate libraries: evolving as the electronic resources evolve
Marilynn J Dunker - Abstract - PPT - MP3 - HTML
11:30 Lunch Break
2:00 6 Towards a global chemical knowledgebase
Peter Murray-Rust - Abstract
2:30 7 Integrating text and literature sources with traditional chemoinformatics tools
David J Wild - Abstract - PDF - MP3
3:00 8 When will the evolution of chemical information on the Internet turn into a revolution?
Stephen R. Heller - Abstract
3:30 9 The promise and reality of turning chemical literature into information
Thompson N. Doman - Abstract - PPT
4:00 10 The present and future of informatics in chemistry
Trevor W. Heritage Phil McHale, Tim Hoctor - Abstract - PPT
4:30 Concluding Remarks

SUNDAY AFTERNOON

Session B

Computer Assisted Drug Design: Reminiscing about the Future. A Symposium Honoring Yvonne C. Martin
Hyatt Regency McCormick 12 B
Osman F. Güner, Alexander Tropsha, Organizers
co-sponsored COMP & WCC
2:00 11 Bibliometric analysis of chemoinformatics
Peter Willett - Abstract - PPT - MP3 - HTML
2:30 12 Still searching for the perfect fingerprint
Robert D Brown - Abstract
3:00 13 Virtual screening for new chemotypes using compound similarity measures
Ingo A. Muegge - Abstract
3:30 Intermission
3:50 14 Lead-like, drug-like or “pub-like”: How different are they?
Tudor I. Oprea - Abstract - PPT - MP3
4:20 15 Computer-Aided Drug Design: the next twenty-five years
John Van Drie - Abstract - PPT - MP3
4:50 16 What I learned from a career in computer-assisted molecular design
Yvonne Martin - Abstract

MONDAY

Session A

Chemistry Applications Involving Data Analysis and Visualization
Hyatt Regency McCormick 12 C/D
Anthony J. Trippe, Organizer
Co-sponsored by COMP
9:00 17 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 - Abstract
9:30 18 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 - Abstract
10:00 19 Novel visualization techniques for the analysis of molecular properties
Joseph Corkery Brian Kelley, Kevin Schmidt, Mark McGann, Robert Tolbert, Anthony Nicholls - Abstract
10:30 20 Spectral clustering of chemical datasets
Rajarshi Guha David J Wild - Abstract
11:00 21 Data analysis and visualization: Some case studies
Donald Walter - Abstract
11:30 Lunch Break
1:30 28 Analysis of documents pertaining to the phenomena of RNA interference
Brian Sweet - Abstract
2:00 29 Uncovering competitive technology intelligence from chemical information in patent databases
Bob Stewart - Abstract
2:30 30 Text visualization in chemistry: Roadblocks and rewards
Jeffrey D. Saffer - Abstract
3:00 31 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 - Abstract
3:30 32 Selection of commercially available lead discovery compounds potentially active against P. falciparum methionine aminopeptidase by substance analysis and clustering
Anthony J. Trippe - Abstract
4:00   Intermission
4:30   Open Meeting. CINF Division
5:00   Open Meeting. Committees on Publications and Chemical Abstracts Service

MONDAY

Session B

This One is Just Right! Information Resources for Small Colleges
Hyatt Regency McCormick 12 B
Andrea B. Twiss-Brooks, Organizer
Co-sponsored by CHED
8:25   Introductory Remarks
8:30 22 Right now, approximating just right! Chemical information resources for small/all [Canadian] colleges and universities
Brian Maurice Lynch Lai Im Lancaster - Abstract - PPT - MP3
9:00 23 Information literacy in the chemistry major: Stretching our money at Augustana College
Connie Ghinazzi Dell Jensen Jr., Richard Narske - Abstract - PPT - MP3 - HTML
9:30 24 Delivering chemical information in the age of tight budgets: Faculty and librarian cooperation at Trinity University
Steven M. Bachrach Barbara MacAlpine - Abstract - PPT
10:00 25 SciFinder Scholar, Chemical Abstracts Student Edition or General Science Abstracts: which should you ask your library to purchase?
Patricia Kirkwood - Abstract - PPT - MP3
10:30 26 Make the most of what you have: use Scifinder Scholar as a collection development tool
Donna R. Resetar - Abstract - PPT - MP3 - HTML
11:00 27 Meeting the challenge of "The New Biology" for college libraries and librarians in the post-genomic era
Frederick Stoss - Abstract - PPT - MP3 - HTML
11:30   Lunch Break
1:55   Introductory Remarks
2:00 33 Effective teaching requires comprehensive reaction databases
Valentina Eigner Pitto Josef Eiblmaier, Hans Kraut, Heinz Saller, Peter Loew - Abstract - PPT - MP3
2:30 34 ChemgaPedia Enzyclopedia: A new electronic visualization program for teaching and learning organic chemistry
Guenter Grethe - Abstract - PPT - MP3
3:00 35 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 - Abstract - PPT - MP3"
3:30 36 One answer: Online access to chemical information at community colleges, but what are the questions?
R. G. Landolt - Abstract - PPT - MP3"

MONDAY EVENING

Sci-Mix Poster Session
Hyatt Regency Chicago Riverside Center
Leah R. Solla, Organizer
8:00 17 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 - Abstract
8:00 18 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 - Abstract
8:00 35 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 - Abstract
8:00 37 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 - Abstract
8:00 38 Pharmacokinetic modeling of anti- HIV protease ritonavir analogs
Raghava Chaitanya Kasara Barun Bhhatarai, Rajni GargAbstract
8:00 39 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 - Abstract
8:00 40 Data Mining of NIH DTP Human Tumor Cell Line Screen Data for Anticancer Drug Discovery
Huijun Wang David J Wild - Abstract
8:00 41 A method for calculating the pKa values of small and large molecules
Ferenc Csizmadia Jozsef Szegezdi - Abstract
8:00 42 NCL-3D: a 3D natural compound library for computer-aided anticancer drug discovery
Zengjian Hu William M. Southerland - Abstract
8:00 43 Classification of proteomics data by kernel methods
Kailin Tang Tonghua Li - Abstract
8:00 44 Fabrication of Chemical and Engineering Devices
KM. Choi - Abstract
8:00 45 Gas Chromatography determining 2-methylnaphthalene and 2-methylnaphthoquinone-1,4 in electrosynthesis reaction solution
Song Chengying Liu Zhisheng, Wang Liucheng, Zhao Jianhong, Zhao Mingxing - Abstract
8:00 46 Loop fitting with a combined force field and shape potential
Brian P. Kelley Geoffrey Skillman, Matthew Stahl, Stanislaw Wlodek, Anthony Nicholls - Abstract
8:00 47 Optimization of LC/APCI-MS quinone isomer separation
Aidee Gonzalez Krishna L. Foster, Grady Hanrahan - Abstract
8:00 48 Implementation of scientific 'blogging" into chemical laboratory research
Albert C. Fahrenbach Amar H Flood - Abstract - PPT - MP3
8:00 68 Surface interaction property based similarity searching with the eHiTS Filter
Darryl Reid Zsolt Zsoldos, Bashir Sadjad, Aniko Simon - Abstract
8:00 73 Using text mining software to identify drug, compound, and disease relationships in the literature
Darryl A. León - Abstract
8:00 79 Developing Semantic Web Service for Chemical Informatics
Xiao Dong David J Wild - Abstract
8:00 81 Something old, something new: creating an undergraduate chemical information seminar
Teri M. Vogel Barbara A. Sawrey - Abstract

TUESDAY

Session A

The Evolving Network of Scientific Communication
Hyatt Regency McCormick 12 C/D
David P Martinsen, Organizer
Co-sponsored with COMSCI
8:30 Introductory Remarks
8:35 48 Optimizing CoMFA setttings
Albert C. Fahrenbach Amar H Flood - Abstract - PPT - MP3
9:00 49 Filling the void: Organizations and social networking
Dennis S. Loney - Abstract
9:25 50 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 - Abstract - PPT - MP3
9:50 51 Semantic chemical publishing
Nick E Day Peter T. Corbett, Peter Murray-Rust - Abstract - PPT - MP3
10:15 52 Data lifecycle and curation of laboratory experimental data
Tony Hey - Abstract - PPT - MP3
10:40 53 The semantic wiki as a model for an intelligent chemistry journal
Henry S. Rzepa - Abstract - HTML
11:05 54 Standard domain ontologies: The rate limiting step for the "Next Big Change" in scientific communication
Allen Renear - Abstract
11:30 Lunch Break
2:00 59 Enhancing the web experience with ACS journals
Evelyn Jabri Sarah Tegen - Abstract - PPT - MP3
2:25 60 Podcasting and social bookmarking at Nature
Joanna C Scott Timo Hannay - Abstract - PPT - MP3
2:50 61 Beyond searching: Adding increased value to today's scientific databases
Michael Dennis - Abstract
3:15 62 Google Scholar: The adventure continues
Anurag Acharya - Abstract
3:40 63 Recommendation systems for research
Marc F. Krellenstein - Abstract
4:05 64 Collaborative filtering in a scholarly context
Georgios Papadopoulos - Abstract
4:30 65 Modeling the scholarly community from usage data
Johan Bollen - Abstract

TUESDAY MORNING

Section B

Sustainable Resources: Science and Information Sources
Moscone Convention Center - 122
Bill Town, Leah R. Solla, Samantha Swann, Organizers

Co-sponsored with AGRO, FUEL, SUST
8:30 Introductory Remarks
8:35 55 Designing a new industry for sustainability: Life cycle analysis for the emerging bioeconomy
Bruce E. Dale - Abstract - PPT
9:15 56 Emerging technologies for renewable materials in the UK and EU
Jeremy Tomkinson Alison Hamer - Abstract - PPT - MP3
9:45 57 Biofuels: From an information perspective
Kathleen Sands - Abstract - PPT - MP3
10:15 58 Survey of information resources covering renewable fuels, chemicals and energy
Samantha Swann - Abstract - PPT - MP3
10:45 Discussion

TUESDAY AFTERNOON

Section B

Advances in 3D Pharmacaphores and 3D Searching
Hyatt Regency McCormick 12 B
Osman F. Güner, Organizer
2:00 66 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 - Abstract
2:30 67 Chemical superposition and pharmacophore elucidation by SCAPFOld: Self-Consistent Atomic Property Field Optimization
Maxim Totrov - Abstract
3:00 68 Surface interaction property based similarity searching with the eHiTS Filter
Darryl Reid Zsolt Zsoldos, Bashir Sadjad, Aniko Simon - Abstract
3:30 69 Effect of query structure on specificity for flexible 3D searching
Philippa RN. Wolohan Robert D. Clark - Abstract
4:00 70 Adventures in Shape Space
Paul Hawkins - Abstract
4:30 71 New self-organizing algorithm for molecular alignment and pharmacophore development
Deepak Bandyopadhyay Dimitris K. Agrafiotis - Abstract
5:00 72 Analyzing docking results by substructure search in euklidean space
Holger Claußen Thomas Zuhl, Marcus Gastreich, Christian Lemmen - Abstract

WEDNESDAY MORNING

Section A

On Beyond Keyword Searching: Advanced Instruction in Chemical Information
McCormick Place North N135, Level 1
F. Bartow Culp, Leah R. Solla, Organizers
Co-sponsored with CHED
8:25   Introductory Remarks
8:30 81 Something old, something new: creating an undergraduate chemical information seminar
Teri M. Vogel Barbara A. Sawrey - Abstract
9:00 82 Mmm...vanillin: Reaching graduate students through ice cream seminars
Jeremy R Garritano - Abstract
9:30 83 Hands-on remote training in chemical information
Peg Renery - Abstract
10:00   Intermission
10:10 84 Taking the graduate classroom teaching a step further
Monica Shokeen Kenya T. Powell, Karen L. Wooley, Carolyn J. Anderson - Abstract
10:40 85 Educating graduate students in chemical information
Engelbert Zass - Abstract
11:10 86 Librarian office hours: An old tool with a new use to improve graduate education
Bing Wang - Abstract
11:40 87 Deconstructing molecules in an organic information course
Judith N. Currano - Abstract

WEDNESDAY MORNING

Section B

Advanced mining and use of life science information
McCormick Place North N135, Level 1
David J Wild, Organizer
Co-sponsored with CSA Trust, BIOT, COMP, MEDI, BTEC
8:25   Introductory Remarks
8:30 73 Using text mining software to identify drug, compound, and disease relationships in the literature
Darryl A. León - Abstract
8:55 74 Descriptive and predictive models for in-vitro human cancer cell growth screens
Richard Kho Mick Correll, Jonathan Ratcliffe - Abstract
9:20 75 Towards linking small molecules to biological processes in RSC publications
Colin R Batchelor - Abstract
9:45 76 Applying data mining approaches to further understanding chemical effects on biological systems
Chihae Yang Ann M. Richard - Abstract
10:10 77 Pharmaceutically intuitive chemical space visualization--enabling the discovery of structural relationships and associated biologically relevant properties between substances
Anthony J. Trippe - Abstract
10:35   Intermission
10:45 78 Mining and visualizing the chemical content of large databases
Hugo O. Villar Mark R. Hansen, Jason Hodges - Abstract
11:10 79 Developing Semantic Web Service for Chemical Informatics
Xiao Dong David J Wild - Abstract
11:35 80 A tiered screening protocol for the discovery of structurally diverse HIV Integrase inhibitors
Rajarshi Guha Debojyoti Dutta, David J Wild, Ting Chen - Abstract

WEDNESDAY AFTERNOON

Great Lakes Research: Environmental Issues for a Freshwater Ecosystem
McCormick Place North N134, Level 1
Andrea B. Twiss-Brooks, Organizers
1:25 Introductory Remarks
1:30 88 Fifty years of the International Association for Great Lakes Research
Matt F. Simcik - Abstract - PPT - MP3 - HTML
2:00 89 Mass balance models for persistent, bioaccumulative, toxic chemicals (PBTs) in the Great Lakes: Application to Lake Ontario
Joseph V. DePinto Russell G. Kreis Jr. - Abstract - PPT - MP3 - HTML
2:30 90 Contaminant mass balance model applications in the Great Lakes: Lower Fox River/Green Bay and Lake Michigan
Russell G. Kreis Jr Joseph V. DePinto - Abstract - PPT - MP3 - HTML
3:00   Intermission
3:10 91 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 - Abstract
3:40 92 The Great Lakes offshore biological dessert and the nearshore slime around the tub
David C. Rockwell - Abstract - PPT - MP3 - HTML
4:10 93 Moving the region towards meaningful Great Lakes restoration
Kristy Meyer - Abstract - PPT - MP3 - HTML"

THURSDAY MORNING

General Papers - Scientific Information Resources
McCormick Place North N134, Level 1
Leah R. Solla, Organizers
9:30 94 Index to physical, chemical and other property data – What's next?
Olivia Bautista Sparks Linda Shackle - Abstract
10:00 95 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 - Abstract
10:30 96 IUPAC name generation: challenges and evaluation
Daniel Bonniot - Abstract
11:00   Lunch Break

THURSDAY AFTERNOON

General Papers - New Developments and Issues in Chemical Information
McCormick Place North N134, Level 1
Leah R. Solla, Organizers
1:00 97 Information content in organic molecules: Brownian processing of ribonucleases
Daniel J. Graham Jessica L. Greminger - Abstract
1:30 98 Chemical Terms, a language for cheminformatics
György Pirok Nóra Máté, Jozsef Szegezdi, Zsolt Mohacsi, Szabolcs Csepregi, István Cseh, Attila Szabo, Miklos Vargyas, Ferenc Csizmadia - Abstract
2:00 99 Accounting for 3D descriptors of conformers in QSAR modeling
Shaillay K Dogra, Kalyanasundaram Subramanian Achintya Das - Abstract

 

 

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