Technical Program | Atlanta |
| Sunday, 3/26/2006 8:00 AM - 11:25 AM Georgia World Congress Center B302, Oral |
Social Software and Chemical Information |
| Organized by: Erja Kajosalo, Andrea Twiss-Brooks |
8:00 AM | Introductory Remarks | ||||||
8:05 AM | Social software: What, why, and how? Beth Thomsett-Scott | ||||||
8:30 AM | Weaving the Web 2.0: RSS and the future of chemical/science information Teri M. Vogel | ||||||
8:55 AM | Innovative methods of course delivery in Chemical Informatics and Chemistry Brian Maurice Lynch Lai Im Lancaster | ||||||
9:20 AM | Open access and blogging: How academic research is transforming Barbara A Greenman | ||||||
9:45 AM | On the go with CHM 125, ECON 210, PHYS 218, and BIOL 205: Coursecasting at a large research university Jeremy R Garritano David B. Eisert | ||||||
10:10 AM | Blog applications in the classroom and beyond Randy Reichardt | ||||||
10:35 AM | Wikipedia: Social revolution or information disaster? Martin A. Walker | ||||||
11:00 AM | A case study: ACS BIOT web seminars Jonathan L. Coffman |
| Sunday, 3/26/2006 8:30 AM - 11:50 AM Georgia World Congress Center B303, Oral |
Careers in Chemical Information |
| Organized by: Philip Barnett, Randall K. Ward |
8:30 AM | Chemist-librarian: The best of both worlds F. Bartow Culp | ||||||
8:55 AM | Carcinogen, mutagen, teratogen, oh my: How I started a career in chemical information Mary Talmadge-Grebenar | ||||||
9:20 AM | Designing a postgraduate course on Cheminformatics Patrick Joseph O'Malley | ||||||
9:45 AM | Continuing education for Biology and Life Science librarians in the post-genomic era: You can teach an old dog new tricks Frederick W Stoss | ||||||
10:10 AM | Career choices in intellectual property Pamela J. Scott | ||||||
10:35 AM | The role of chemists in the FDA drug approval process M. Scott Furness | ||||||
11:00 AM | Eight hundred words by noon today, plus photos: Science writing for fun and profit Nancy McGuire | ||||||
11:25 AM | Computational chemistry career opportunities J. Phillip Bowen |
| Sunday, 3/26/2006 2:00 PM - 4:30 PM Georgia World Congress Center B302, Oral |
The Nuts and Bolts of Scholarly Publishing |
| Organized by: Joseph E. Yurvati, David P Martinsen Presiding: Sean Abell |
2:00 PM | One view of writing a scientific paper George M. Whitesides | ||||||
2:30 PM | Review process for the scientific paper: The journal editor's viewpoint Willis B. Wheeler Heijia L Wheeler | ||||||
3:00 PM | An editor's perspective on scholarly publishing: What to do, and not to do, as an author Leonard V. Interrante | ||||||
3:30 PM | Post- peer-review journal production: Transforming a manuscript for publication Joseph E. Yurvati Terri K. Lewandowski, Anne C. O'Melia | ||||||
4:00 PM | The Web of publishing Evelyn Jabri Sarah Tegen |
| Sunday, 3/26/2006 2:00 PM - 4:10 PM Georgia World Congress Center B303, Oral |
Meaningful Employment: What is Career Development and Mentoring in Chemical Information? |
| Organized by: Pamela J. Scott |
2:00 PM | Introductory Remarks | ||||||
2:10 PM | On-line mentoring with the WCC Jacqueline A. Erickson | ||||||
2:40 PM | Mentoring in academia Song Yu | ||||||
3:10 PM | Enhancing the association through mentorship Leah Solla | ||||||
3:40 PM | The role of a mentoring program in the patent information science profession Valerie A. Vaillancourt Donna Kaye Wilson |
| Monday, 3/27/2006 9:00 AM - 5:00 PM Georgia World Congress Center B303, Oral |
ThermoML: Purpose, Structure, and Applications |
| Organized by: Michael Frenkel |
9:00 AM | Introductory Remarks | ||||||
9:10 AM | ThermoML: New IUPAC standard for thermodynamic data storage and exchange Robert D. Chirico Michael Frenkel, Vladimir V. Diky, Qian Dong, Kenneth N Marsh, John H. Dymond, William A. Wakeham, Stephen E. Stein, Erich Koenigsberger, Anthony R. H. Goodwin | ||||||
9:40 AM | Software infrastructure for ThermoML-based data exchange process: Guided data capture Vladimir Diky | ||||||
10:05 AM | The conundrum of the scientific endeavor: ThermoML - a start Kenneth N Marsh | ||||||
10:35 AM | Elsevier and NIST-TRC: How scientific journals are enhanced through a ThermoML linking agreement Michiel S. Thijssen | ||||||
11:05 AM | Building ThermoML based bridges between thermophysical property packages and engineering applications: ThermoData Engine Chris D. Muzny | ||||||
11:30 AM | Process informatics model (PrIMe): A customer for ThermoML Michael Frenklach Andrew Packard, Zoran M. Djurisic, David M. Golden, Craig T. Bowman, William H. Green Jr., Gregory J. McRae, Thomas C. Allison, Gregory J. Rosasco, Michael J. Pilling | ||||||
12:00 PM | Lunch Break | ||||||
1:30 PM | The design and implementation of IUPAC ionic liquids database Qian Dong | ||||||
2:00 PM | Infotherm: A thermophysical XML-database of mixtures and pure compounds in ThermoML-format Martin Schmidt | ||||||
2:30 PM | Thermo ML and thermodynamic calculations using VMGSim and VMGThermo Marco Satyro | ||||||
3:00 PM | ThermoML and the PPDS thermophysical properties calculation software suite Andrew I. Johns Alan C. Scott | ||||||
3:30 PM | Intermission | ||||||
4:30 PM | Open Meeting. Committees on Publications and Chemical Abstracts Service |
| Monday, 3/27/2006 9:00 AM - 3:30 PM Georgia World Congress Center B302, Oral |
DeNovo Design and Synthetic Accessibility |
| Organized by: Johann Gasteiger |
9:00 AM | Structure and reaction based evaluation of synthetic accessibility Johann Gasteiger Thomas Seidel, Krisztina Boda, Achim Herwig, Oliver Sacher | ||||||
9:30 AM | Algorithms and cancer drugs: In silico design of S100B ligands to block p53 binding John L. Whitlow Yumin Li | ||||||
10:00 AM | Closing the loop: From high-throughput screening to synthesis of novel protein displacers N. Sukumar Curt M Breneman, Steven M. Cramer, James A. Moore, Kristin P. Bennett, Mark J. Embrechts, Min Li, Jia Liu, Long Han | ||||||
10:30 AM | DeNovo design tools for the generation of synthetically accessible ligands A. Peter Johnson Krisztina Boda, Shane Weaver, Aniko Valko, Vilmos Valko | ||||||
11:00 AM | FlexNovo: Structure-based searching in large fragment spaces Jörg Degen Matthias Rarey | ||||||
11:30 AM | Lunch Break | ||||||
2:00 PM | Concepts in receptor optimization: Targeting the peptide RGD Wei Chen Chia en Chang, Michael K. Gilson | ||||||
2:30 PM | Generating and searching > 10E20 synthetically accessible structures Richard D. Cramer Farhad Soltanshahi, Robert Jilek, Brian Campbell | ||||||
3:00 PM | ROBIA: Computational assessment of synthetic procedures Jonathan M Goodman Ingrid M Socorro |
| Monday, 3/27/2006 9:00 AM - 12:40 PM Georgia World Congress Center C211, Oral |
Dealing with Disaster: Planning and Recovery Issues for Businesses |
| Organized by: Alan Engel, Gianna Arnold |
9:00 AM | Introductory Remarks | ||||||
9:10 AM | Impacts of hurricane Katrina on the environment of Louisiana Chris M. Piehler | ||||||
9:50 AM | In the wake of Katrina Sharon V. Vercellotti John R. Vercellotti | ||||||
10:30 AM | Intermission | ||||||
10:40 AM | Natural disasters: What FEMA can and cannot do for you and your organization Barbara H. Gallo | ||||||
11:20 AM | Evolving insurance needs for the small business Ronald J. Versic | ||||||
12:00 PM | Discussion |
| 2:00 PM - 5:15 PM Georgia World Congress Center C211, Oral |
| Organized by: Gianna Arnold, Alan Engel |
2:00 PM | Introductory Remarks | ||||||
2:05 PM | Negligent failure to plan John C. Stivarius Jr., Diane J. Romza-Kutz | ||||||
2:45 PM | Intellectual property survival plannning Barry Brager | ||||||
3:25 PM | Intermission | ||||||
3:35 PM | How to limit liability exposure during the first 24 hours after an environmental incident William A. Ruskin | ||||||
4:15 PM | Evaluation of federal environmental emergency response requirements in the wake of recent natural disasters and strategies for compliance Daniel H. Sherman IV | ||||||
4:55 PM | Discussion |
| Monday, 3/27/2006 8:00 PM - 10:00 PM Georgia World Congress Center Ex. Hall B4, Poster |
Sci-Mix Poster Session |
| Presiding: Terry Wright |
8:00 PM | Innovative methods of course delivery in Chemical Informatics and Chemistry Brian Maurice Lynch Lai Im Lancaster | ||||||
8:00 PM | Algorithms and cancer drugs: In silico design of S100B ligands to block p53 binding John L. Whitlow Yumin Li | ||||||
8:00 PM | An integrated Alzheimer's Disease information system Huijun Wang David Wild | ||||||
8:00 PM | An intelligent system for mining and integrating diverse chemical information and chemoinformatics tools Xiao Dong David Wild | ||||||
8:00 PM | Classification of enzyme reaction mechanisms Noel M. O'Boyle Gemma L. Holliday, Daniel E. Almonacid, Peter Murray-Rust, John B. O. Mitchell, Janet M Thornton | ||||||
8:00 PM | No one size fits all: Different pocket sizes for different mutants of HIV-PI: QSAR as a cheminformatics approach Barun Bhhatarai Rajni Garg | ||||||
8:00 PM | Novel similarity measure for comparison of spectra Lorant Bodis Alfred Ross, Ernö Pretsch | ||||||
8:00 PM | Pharmacophore-based molecular docking: A validation study David C. Thompson Iain J. McFadyen, Natasja Brooijmans, Diane Joseph-McCarthy | ||||||
8:00 PM | QCLDB II: Quantum Chemistry Literature Data Base II Umpei Nagashima Nobuaki Koga, Masahiko Hada, Kenro Hashimoto, Haruo Hosoya, Toshio Matsushita, Hidenori Matsuzawa, Shinkoh Nanbu, Keiko Takano, Shinichi Yamabe | ||||||
8:00 PM | Salt-Bridges are important for the HLA recognition with the KIR2DL receptors revealed by molecular modeling studies Sivanesan Dakshanamurthy | ||||||
8:00 PM | Similarity calculation for anti-HIV drugs based on spanning tree matching algorithm Zhong Li Kayvan Najarian | ||||||
8:00 PM | Identification of novel ACE2 inhibitors by structure-based pharmacophore modeling and virtual screening Monika Rella Richard M. Jackson | ||||||
8:00 PM | SemDrug: Application of semantic relationship discovery to expedite lead identification Vasudevan Chandrasekaran Karthik Gomadam, Amit P Sheth, J. Phillip Bowen |
| Tuesday, 3/28/2006 8:30 AM - 4:00 PM Georgia World Congress Center B302, Oral |
XML in Chemistry |
| Organized by: S. Heller, Terry Wright, David P Martinsen Presiding: David P Martinsen |
8:30 AM | Computational Chemistry in XML Peter Murray-Rust Henry S. Rzepa, Joe A Townsend, Dan Wilson | ||||||
9:00 AM | AnIML: A new XML-based standard format for analytical data Maren Fiege | ||||||
9:30 AM | Chemistry publications in CML Peter T. Corbett Peter Murray-Rust, Nick E Day, Joe A Townsend, Henry S. Rzepa | ||||||
10:00 AM | Ensuring the interoperability of the Analytical Information Markup Language (AnIML) Alexander Roth Ronny Jopp, Peter J. Linstrom, Gary W. Kramer | ||||||
10:30 AM | Incorporating Units Markup Language (UnitsML) into AnIML (Analytical Information Markup Language) Ronny Jopp Alexander Roth, Peter J. Linstrom, Gary W. Kramer | ||||||
11:00 AM | Integration of the Chemical XML standard in Laboratory Content Management Systems Michael Burke | ||||||
11:30 AM | Lunch Break | ||||||
2:00 PM | Use of XML for analytical instrument control Alex Mutin | ||||||
2:30 PM | XML for comprehensive 2-D gas chromatography Stephen E. Reichenbach Arvind Visvanathan, Qingping Tao, Mengke Li, Shilpa Deshpande, Xue Tian | ||||||
3:00 PM | Integrative analytics and data harmonization in TOPCOMBI Francois Gilardoni David Farrusseng | ||||||
3:30 PM | XML for quantum chemistry program input Gary S. Kedziora Scott R. Brozell, Eric A Stahlberg |
| Tuesday, 3/28/2006 9:00 AM - 5:00 PM Georgia World Congress Center B303, Oral |
Advances in Pharmacophores and 3-D Screening |
| Organized by: Osman F. Güner |
9:00 AM | Feature-map vectors: A new family of informative and interpretable descriptors for drug discovery Gregory A. Landrum Julie E. Penzotti, Santosh Putta | ||||||
9:30 AM | Molecular fields point the way to a new paradigm in molecular modeling Mark D. Mackey | ||||||
10:00 AM | Scalable partitioning and exploration of chemical spaces using geometric hashing Rajarshi Guha Debojyoti Dutta, Peter C. Jurs, Ting Chen | ||||||
10:30 AM | Generation of multiple pharmacophore hypotheses using a multiobjective optimization algorithm Valerie J. Gillet Simon Cottrell, Robin Taylor | ||||||
11:00 AM | Efficient overlay of molecular 3-D pharmacophores Gerhard Wolber Alois A. Dornhofer | ||||||
11:30 AM | Lunch Break | ||||||
2:00 PM | A marriage made in torsional space: Using GALAHAD models to drive pharmacophore multiplet searches Robert D. Clark Jennifer Shepphird, Essam Metwally | ||||||
2:30 PM | Feature-based pharmacophores as a tool for activity profiling: Application examples Thierry Langer | ||||||
3:00 PM | Bridging the gap between two pockets by virtual screening Holger Claußen Markus Lilienthal, Christian Lemmen | ||||||
3:30 PM | Identification of novel ACE2 inhibitors by structure-based pharmacophore modeling and virtual screening Monika Rella Richard M. Jackson | ||||||
4:00 PM | Applying computational pharmacophore models and in vitro approaches to rapidly identify novel P-glycoprotein ligands Cheng Chang Praveen Bahadduri, Peter Swaan, Sean Ekins | ||||||
4:30 PM | Combined receptor-ligand pharmacophore method for screening ligands binding to G protein coupled receptors Sandhya Kortagere William J. Welsh |
| Wednesday, 3/29/2006 9:00 AM - 11:30 AM Georgia World Congress Center B302, Oral |
Advances in Reaction Informatics – New Tools and Technologies to Improve Synthesis Planning |
| Organized by: Terry Wright |
9:00 AM | Comprehensive synthesis planning using multiple reaction search algorithms Valentina Eigner-Pitto Josef Eiblmaier, Hans Kraut, Heinz Saller, Peter Loew, Guenter Grethe | ||||||
9:30 AM | An integrated approach to synthesis planning and design: Linking in-house/commercial reaction and sourcing data, exploiting retrosynthetic scheme tools Terry Wright Keith T. Taylor | ||||||
10:00 AM | Reaction databases: The contents and focus Marudai Balasubramanian | ||||||
10:30 AM | Total synthesis sketches generated from Notebook entries Willi Sieber | ||||||
11:00 AM | Genome-scale classification of metabolic reactions without assignment of reaction centers Joao Aires-de-Sousa Diogo A. R. S. Latino | ||||||
11:30 AM | Lunch Break |
| 1:30 PM - 3:30 PM Georgia World Congress Center B303, Oral |
| Organized by: Terry Wright |
1:30 PM | Useful tools for synthesis planning from the Syngen Program James B. Hendrickson | ||||||
2:00 PM | Highly efficient process for chemistry development of parallel synthesis Ying Zhang Jean E. Patterson, Andrew Smellie, Libing Yu | ||||||
2:30 PM | Grid computing architecture: A roadmap Henri B. Tuthill | ||||||
3:00 PM | Synthesize this! Using SciFinder as an essential tool for mining the world's synthetic literature Kurt Zielenbach Eva M. Hedrick, Damon Ridley, Roger Schenk, Rebecca A. Wolff |
| Wednesday, 3/29/2006 9:00 AM - 12:00 PM Georgia World Congress Center B303, Oral |
Science Reporting to the Public: Science and the Media |
| Organized by: C. Huber |
9:00 AM | Ethics, media, and climate change DH. Gottlieb | ||||||
9:30 AM | Genesis of a science story: From idea to the printed page Amanda Yarnell | ||||||
10:00 AM | Talking to reporters 101 Patricia Thomas | ||||||
10:30 AM | The deterioration of popular science reporting: Biases resulting from public, commercial and political pressure combined with our growing national science illiteracy Lloyd A. Davidson | ||||||
11:00 AM | Dealing with acute hazardous chemical releases James Holler | ||||||
11:30 AM | Dependence of various skin diseases on environmental pollution Shavkat T Khakimov |
| Thursday, 3/30/2006 9:00 AM - 10:00 AM Georgia World Congress Center B302, Oral |
General Papers |
| Organized by: Terry Wright |
9:00 AM | A road map for second generation tools for early ADMET prediction Jacques R. Chretien Nadege Piclin, Marco Pintore | ||||||
9:20 AM | Paper Withdrawn | ||||||
9:20 AM | In silico prediction of mutagenicity using molecular maps of atom-level properties (MOLMAPs) and empirical physicochemical descriptors Joao Aires-de-Sousa Qing-You Zhang | ||||||
9:40 AM | Refinement of metabolic logic for biodegradation pathway prediction Yogesh R Kale Lynda BM. Ellis, Lawrence P. Wackett | ||||||
10:00 AM | Break |
| 1:30 PM - 3:30 PM Georgia World Congress Center B302, Oral |
| Organized by: Terry Wright |
1:30 PM | 2-D Structure depiction Alex M. Clark Paul Labute | ||||||
2:00 PM | Estimating 1H NMR coupling constants with ANN models for chemical shifts: Spectra simulation in the SPINUS system Joao Aires-de-Sousa Yuri Binev | ||||||
2:30 PM | Future of electronic reference books in the chemical information industry
William A. Woishnis William A. Woishnis | ||||||
3:00 PM | SemDrug: Application of semantic relationship discovery to expedite lead identification Vasudevan Chandrasekaran Karthik Gomadam, Amit P Sheth, J. Phillip Bowen |