#230 - Technical Sessions

ACS National Meeting
August 28-September 1, 2005
Washington, DC


Planning for the Future: Chemistry Libraries in 2015
Washington DC Convention Center
Erja Kajosalo, Organizer
8:25   Introductory Remarks
8:30 1 Fate of chemistry branch libraries: Onward toward 2015
Jeremy R Garritano - Abstract
8:50 2 The Harvard chemistry library: Ghosts aboard the starship
Marcia L. Chapin- Abstract
9:10 3 Adaptation of a chemistry library: The University of Chicago experience
Andrea Twiss-Brooks - Abstract
9:30 4 Metamorphosis of the chemistry library: What will emerge?
William W Armstrong - Abstract
9:50   Intermission
10:00 5 Changing mission, strengthened focus: A new use for the Current Periodicals Room at the University of California, Santa Cruz
Catherine B. Soehner Christy Hightower, Wei Wei - Abstract
10:20 6 Planning a combined engineering, computer sciences, and physics library at Stanford University
Grace A. Baysinger - Abstract
10:40 7 Knowledge management at Cytec Industries: Building the library of the future
David A. Breiner Joseph J. Kozakiewicz, Jeanne L. Courter, Leonard Davis, Raymond S. Farinato, Steven Greenhouse, John H. Hillhouse, Nimal Jayasuriya, James A. Jubinsky, Dana B. Moore, J. Wilfredo Perez, Gary Walters - Abstract
11:00 8 Virtually virtual: The postmodern pharmaceutical library
Mary Laskow Lou Ann Di Nallo, Mary Talmadge-Grebenar - Abstract


What Chemists Need to Know about Intellectual Property
Washington DC Convention Center
Grace A. Baysinger, Leah Solla, Organizers
co-sponsored with CHAL, CHED and YCC
2:00   Introductory Remarks
2:05 9 Copyright basics
Eric S. Slater - Abstract
2:35 10 Teaching copyright to chemistry students
S. Scott Zimmerman - Abstract
3:05 11 Solution provider perspective: A brief case study in serving the customer and their end-users
Robert Weiner - Abstract
3:35 12 Intellectual property agreements
Gianna Arnold - Abstract
4:05 13 Publish and your patent rights may perish
Alan M. Ehrlich - Abstract
4:35 14 Harvesting the scientific information in patent documents: What non-patent specialists should know
William M. Mercier Jan Williams - Abstract
5:05   Panel Discussion


Session B

Advances in Data-mining and Analysis: Informatics Perspective
Washington DC Convention Center
Osman F. Güner, Alexander Tropsha, Organizers; Alexander Tropsha, Presiding
co-sponsored with COMP
8:00 15 Text search anomalies and how to cope with the "tough" searches in Pubmed for your just-in-time knowledge needs
Soaring Bear - Abstract
8:30 16 Text and data mining: Together at last!
Anthony J. Trippe - Abstract
9:00 17 Knowing when to say "When..."
Farhad Soltanshahi Michael S. Brusati, Robert D. Clark - Abstract
9:30 18 Maximizing chemical knowledge: New approaches in spectral data mining and search via the successful consolidation of multi-technique spectral data
Gregory M. Banik Deborah Kernan, Kevin Scully, Marie Scandone - Abstract
10:00 19 Hierarchical k-means clustering using principal components to solve the unsupervised multi-class classification problem
James F. Rathman Syed B. Mohiddin, Chihae Yang - Abstract
10:30 20 Dynamic equation of state evaluation with ThermoData Engine
Chris D. Muzny Eric W. Lemmon, Robert D. Chirico, Vladimir Diky, Qian Dong, Michael Frenkel - Abstract
11:00   Lunch
1:30 27 Predictive models for genotoxicity based on discriminating structural features and reassembled medicinal chemistry building b
Constantine Kreatsoulas Chihae Yang, Glenn J. Myatt, James F. Rathman - Abstract
2:00 28 Building and using an in-house platform for data mining and analysis integrating open source and proprietary software: I. Designing and constructing the framework
Erik Evensen Hans E. Purkey, Ken Lind, Erin K. Bradley - Abstract
2:30 29 ABCD: From data to insight
Dimitris K. Agrafiotis - Abstract
3:00 30 Double focusing by molecular bioactivity and drug likeness
Amiram Goldblum Anwar Rayan, David Marcus, Ohad Givaty, Dinorah Barasch - Abstract
3:30 31 Paper Withdrawn
4:00 32 The use of Random Forests for modeling in vitro ADMET endpoints
Jason D Hughes - Abstract


Session A

Chemical Information and Open Access
Washington DC Convention Center
Suresh B. Singh, Richard D. Hull, Organizers
9:00   Introductory Remarks
9:05 21 Leveraging open access chemical information with Text Influenced Molecular Index
Richard D. Hull - Abstract
9:35 22 PubChem
Stephen H. Bryant - Abstract
10:05 23 The ZINC database as a new research tool for ligand discovery
John Irwin Brian Shoichet - Abstract
10:35 24 Paper Withdrawn
11:05 25 Open access chemical-information and computer-aided drug design res
Marc C Nicklaus Markus Sitzmann, Igor V. Filippov, Wolf-Dietrich Ihlenfeldt - Abstract
11:35 26 Automatic aggregation of open chemical data
Nick E Day Peter Murray-Rust, Henry S. Rzepa, Simon M. Tyrrell, Yong Zhang - Abstract


Session A

Public Information Databases
Washington DC Convention Center
Terry Wright, Organizer
2:00 33 Web services as integrators of public chemistry databases
Gary Wiggins - Abstract
2:30 34 Chemical and biological data from DTP/NCI
Daniel W Zaharevitz - Abstract
3:00 35 Public information databases for virtual screening
John Irwin Brian Shoichet - Abstract
3:30 36 NIST Computational chemistry comparison and benchmark database
Russell D. Johnson III - Abstract
4:00 37 Chemical information databases for environmental fate and exposure assessments
Suzanne Bogaczyk Philip H. Howard, William M. Meylan, Amy Hueber, Jay Tunkel - Abstract


Sci-Mix Poster Session
Washington DC Convention Center
Terry Wright, Organizer
8:00pm 47 Turbo similarity searching
Jérôme Hert Peter Willett, David J. Wilton, Kamal Azzaoui, Edgar Jacoby, Ansgar Schuffenhauer - Abstract
46 WinDock: An integrated structure-based drug discovery environment using graphical user interface
Zengjian Hu Donnell Bowen, Shaomeng Wang, William M. Southerland - Abstract
45 Mok: A domain-specific language for molecular information processing
Ivan Tubert-Brohman William L. Jorgensen - Abstract
44 Modeling vs. X-ray crystallography: The basal activity of constitutive androstane receptor (CAR)
Björn Windshügel - Abstract
43 Library generation and lead selection for optimal laboratory procedure of environmental biocatalists
Vito Librando Danilo Gullotto, Zelica Minniti - Abstract
42 Automatic molecular library generation of processed bioenzymes by proteolisys methods for bioremediation processes
Danilo Gullotto Vito Librando, Zelica Minniti - Abstract
41 3-D-QSAR CoMFA and COMSIA studies of novel alkoxylated and hydroxylated chalcones as potential anti-malarial agents
Devendra S Puntambekar Mange Ram Yadav - Abstract
40 Framework for integrating transcriptomic and proteomic profiles in Escherichia coli
Kunal Aggarwal Leila H. Choe, Kelvin H. Lee - Abstract
39 Algorithms and cancer drugs: In silico design of S100B ligands to block p53 bin
John L. Whitlow - Abstract
38 3-D Database search queries for colchicine binding site inhibitors
Ann Hermone Tam Luong Nyguyen, James Burnett, Connor McGrath, Ernest Hamel, Daniel W Zaharevitz, Rick Gussio - Abstract


Herman Skolnik Award Symposium
Washington DC Convention Center
Lorrin Garson, Organizer
8:00   Introductory Remarks
8:10 48 On-line submission and peer review systems
William G Town - Abstract
8:40 49 Path to document recommendation services: Technologies that enabled the development of on-line information systems
Gerry Grenier - Abstract
9:10 50 Clustering and meta-search as enabling technologies for rapid creation of vertical web portals
Raul E. Valdes-Perez - Abstract
9:40 51 Why your library doesn't do what you want it to
Stuart L. Weibel - Abstract
10:10   Intermission
10:30 52 CAS Registry: An evolving resource for science
Roger J. Sche - Abstract
11:00 53 Why are we still reading "papers" in a digital world? Can papers become digital, too?
David P Martinsen - Abstract
11:30 54 Electronic data standards for spectroscopy and analytical procedures
Antony N. Davies - Abstract
12:00   Lunch Break
2:00 55 Science online: Bridging scientific disciplines
Monica M. Bradford - Abstract
2:30 56 Publishing innovation at the Royal Society of Chemistry
Richard Kidd Robert Parker - Abstract
3:00 57 Meeting the communications needs of physicists: AIP’s electronic publishing experiences
Tim Ingoldsby - Abstract
3:30 58 Electronic publishing and disruptive technologies
Karen Hunter - Abstract
4:00 59 Genesis of ACS electronic journals
Lorrin R. Garson - Abstract
4:30   Concluding Remarks


Public Policy and International Science Issues
Washington DC Convention Center
Randall Brinkhuis, Organizer
8:30 60 InChI: Open access/open source and the IUPAC International Chemical Identifier
Stephen R. Heller Stephen E. Stein, Dmitrii V. Tchekhovskoi - Abstract
8:55 61 Promoting data standards and open public access to structure-searchable toxicity databases: DSSTox and coordinated public efforts
Ann M. Richard Maritja Wolf - Abstract
9:20 62 The US EPA contribution to the OECD work on the validation, for regulatory purposes, of (quantitative) structure activity relationships: (Q)SARs
Maurice Zeeman Kelly Mayo, Oscar Hernandez - Abstract
9:45 63 OECD residue chemistry guideline harmonization project
Amy Rispin Rick Loranger, Steve Funk - Abstract
10:10 64 Performance standards for quality assurance of validated alternative test methods
Amy Ri Kailash Gupta, William Stokes - Abstract
10:35 65 Facilitating electronic submission of chemical information: OECD Harmonized Templates (and XML schema), the U.S. High Production Volume Information System (HPVIS), and the European Union's IUCLID database [panel]
Randall Brinkhuis Leslie MacDougall, Jay Ellenberger, Brion Cook, Todd Holderman - Abstract


Bridging the Gap from Paper to Electronic Laboratory Notebooks
Washington DC Convention Center
David P Martinsen, Organizer
1:30 66 ELNs: What are they, and what do they need to do?
Keith T. Taylor David Hughes, Phil McHale - Abstract
2:00 67 Electronic laboratory notebooks in the advanced undergraduate laboratories
Todd E. Woerner - Abstract
2:30 68 Using electronic laboratory notebooks in an academic environment
Mahesh H Merchant Paresh C Sanghani, Sonal P Sanghani - Abstract
3:00 69 Expanding the available public chemical information using ELN's
Scott E. Schaus - Abstract
3:30 70 From collaboration tool to semantic e-record: The evolving role of the Electronic Laboratory Notebook (ELN)
James D. Myers Charles E. Arp, Tara Talbott, Michael Peterson - Abstract
4:00 71 Global ELN deployments: Experience from the front lines
Chris J. Ruggles - Abstract
4:30 72 Electronic Lab Notebooks: How they can impact productivity in the laboratory and how to justify a purchase
Richard M. Stember - Abstract


Chemical Information and Public Policy: Green Chemistry and Homeland Security Topics
Washington DC Convention Center
Helen Yun, C. Huber, Organizers
8:30 73 Green chemistry and the environmental community: Building bridges with ICE -- information, communication, education
Frederick Stoss - Abstract
9:00 74 IUPAC Ionic liquids database, ILThermo
Qian Dong Chris D. Muzny, Robert D. Chirico, Vladimir V. Diky, Joseph W. Magee, Jason Widegren, Kenneth N. Marsh, Michael Frenkel - Abstract
9:30 75 New tool to improve access to green chemistry and engineering resources
Jennifer L. Young Paul T. Anastas - Abstract
10:00 76 Green chemistry and environmental sustainability: A middle school module
Michael Rottas - Abstract
10:30 77 CBIAC and homeland security information
James M. King - Abstract
11:00 78 Preparing for chemical terrorism response at the Centers for Disease Control and Prevention
David L. Ashley - Abstract
11:30 79 Information sharing for science and security: The path forward
Gigi K. Gronvall - Abstract


Lead Identification and Optimization
Washington DC Convention Center
Terry Wright, Organizer
1:00 80 ArQiologist: An integrated decision support tool for lead optimization
Atipat Rojnuckarin - Abstract
1:30 81 Integrating R with the CDK for QSAR modeling
Rajarshi Guha Peter C. Jurs - Abstract
2:00 82 Chemogenomic assessment of SAR data from learned journals
Richard Cox Ah Wing E. Chan, Bissan Al-Lazikani, David Michalovich, John P. Overington - Abstract
2:30 83 Enterprise knowledge management and the industrial revolution in scientific experimentation
Kenneth Eric Milgram - Abstract
3:00 84 Integration of chemoinformatics and fragment-based lead discovery
Kashif Hoda - Abstract