Program, 230th ACS National Meeting
Washington, DC, Aug 28 - Sep 1, 2005

SUNDAY MORNING

 Section A

8:25 AM-11:20 AM Washington DC Convention Center -- 151B, Oral

Planning for the Future: Chemistry Libraries in 2015

E. Kajosalo, Organizer

8:25 — Introductory Remarks.

8:30 —1. Fate of chemistry branch libraries: Onward toward 2015. J. R. Garritano

8:50 —2. The Harvard chemistry library: Ghosts aboard the starship. M. L. Chapin

9:10 —3. Adaptation of a chemistry library: The University of Chicago experience. A. Twiss-Brooks

9:30 —4. Metamorphosis of the chemistry library: What will emerge? W. W. Armstrong

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. C. B. Soehner, C. Hightower, W. Wei

10:20 —6. Planning a combined engineering, computer sciences, and physics library at Stanford University. G. A. Baysinger

10:40 —7. Knowledge management at Cytec Industries: Building the library of the future. D. A. Breiner, J. J. Kozakiewicz, J. L. Courter, L. Davis, R. S. Farinato, S. Greenhouse, J. H. Hillhouse, N. Jayasuriya, J. A. Jubinsky, D. B. Moore, J. W. Perez, G. Walters

11:00 —8. Virtually virtual: The postmodern pharmaceutical library. M. Laskow, L. A. Di Nallo, M. Talmadge-Grebenar

SUNDAY AFTERNOON

 Section A

2:00 PM-5:35 PM Washington DC Convention Center -- 151B, Oral

What Chemists Need to Know about Intellectual Property

Cosponsored with CHAL, CHED, and YCC
G. A. Baysinger and L. Solla, Organizers

2:00 — Introductory Remarks.

2:05 —9. Copyright basics. E. S. Slater

2:35 —10. Teaching copyright to chemistry students. S. S. Zimmerman

3:05 —11. Solution provider perspective: A brief case study in serving the customer and their end-users. R. Weiner

3:35 —12. Intellectual property agreements. G. Arnold

4:05 —13. Publish and your patent rights may perish. A. M. Ehrlich

4:35 —14. Harvesting the scientific information in patent documents: What non-patent specialists should know. W. M. Mercier, J. Williams

5:05 — Panel Discussion.

MONDAY MORNING

 Section A

8:00 AM-11:00 AM Washington DC Convention Center -- 151B, Oral

Advances in Data-mining and Analysis: Informatics Perspective

Cosponsored with COMP
O. F. Gόner, Organizer
A. Tropsha, Organizer, Presiding

8:00 —15. Text search anomalies and how to cope with the "tough" searches in Pubmed for your just-in-time knowledge needs. S. Bear

8:30 —16. Text and data mining: Together at last! A. J. Trippe

9:00 —17. Knowing when to say "When...". F. Soltanshahi, M. S. Brusati, R. D. Clark

9:30 —18. Maximizing chemical knowledge: New approaches in spectral data mining and search via the successful consolidation of multi-technique spectral data. G. M. Banik, D. Kernan, K. Scully, M. Scandone

10:00 —19. Hierarchical k-means clustering using principal components to solve the unsupervised multi-class classification problem. J. F. Rathman, S. B. Mohiddin, C. Yang

10:30 —20. Dynamic equation of state evaluation with ThermoData Engine. C. D. Muzny, E. W. Lemmon, R. D. Chirico, V. V. Diky, Q. Dong, M. Frenkel

 Section B

9:00 AM-12:05 PM Washington DC Convention Center -- 144C, Oral

Chemical Information and Open Access

Cosponsored with MEDI
S. B. Singh and R. D. Hull, Organizers

9:00 — Introductory Remarks.

9:05 —21. Leveraging open access chemical information with Text Influenced Molecular Indexing. R. D. Hull

9:35 —22. PubChem. S. H. Bryant

10:05 —23. The ZINC database as a new research tool for ligand discovery. J. Irwin, B. Shoichet

10:35 —24. MOLTABLE: An open access intiative on molecular informatics. M. Karthikeyan, S. Krishnan

11:05 —25. Open access chemical-information and computer-aided drug design resources. M. C. Nicklaus, M. Sitzmann, I. V. Filippov, W -D. Ihlenfeldt

11:35 —26. Automatic aggregation of open chemical data. N. E. Day, P. Murray-Rust, H. S. Rzepa, S. M. Tyrrell, Y. Zhang

MONDAY AFTERNOON

 Section A

1:30 PM-4:30 PM Washington DC Convention Center -- 151A, Oral

Advances in Data-mining and Analysis: Informatics Perspective

Pharmaceutical Applications

Cosponsored with COMP
O. F. Gόner, Organizer
A. Tropsha, Organizer, Presiding

1:30 —27. Predictive models for genotoxicity based on discriminating structural features and reassembled medicinal chemistry building blocks. C. Kreatsoulas, C. Yang, G. J. Myatt, J. F. Rathman

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. E. Evensen, H. E. Purkey, K. Lind, E. K. Bradley

2:30 —29. ABCD: From data to insight. D. K. Agrafiotis

3:00 —30. Double focusing by molecular bioactivity and drug likeness. A. Rayan, D. Marcus, O. Givaty, D. Barasch, A. Goldblum

3:30 —31. Chemical datamining approach to scaffold based QSAR studies of NCI anti-tumor dataset. M. Karthikeyan, L. Sebastian, A. Tropsha

4:00 —32. The use of Random Forests for modeling in vitro ADMET endpoints. J. D. Hughes

 Section B

2:00 PM-4:30 PM Washington DC Convention Center -- 144C, Oral

Public Information Databases

T. Wright, Organizer

2:00 —33. Web services as integrators of public chemistry databases. G. Wiggins

2:30 —34. Chemical and biological data from DTP/NCI. D. W. Zaharevitz

3:00 —35. Public information databases for virtual screening. J. Irwin, B. Shoichet

3:30 —36. NIST Computational chemistry comparison and benchmark database. R. D. Johnson III

4:00 —37. Chemical information databases for environmental fate and exposure assessments. S. Bogaczyk, P. H. Howard, W. M. Meylan, A. Hueber, J. Tunkel

MONDAY EVENING

 Section A

8:00 PM-10:00 PM Washington DC Convention Center -- Hall A, Sci-Mix

Sci-Mix

T. Wright, Organizer

8:00 - 10:00

40. Framework for integrating transcriptomic and proteomic profiles in Escherichia coli. K. Aggarwal, L. H. Choe, K. H. Lee

47. Turbo similarity searching. J. Hert, P. Willett, D. J. Wilton, K. Azzaoui, E. Jacoby, A. Schuffenhauer

45. Mok: A domain-specific language for molecular information processing. I. Tubert-Brohman, W. L. Jorgensen

39. Algorithms and cancer drugs: In silico design of S100B ligands to block p53 binding. J. L. Whitlow

38. 3-D Database search queries for colchicine binding site inhibitors. A. Hermone, T. L. Nyguyen, J. Burnett, C. McGrath, E. Hamel, D. W. Zaharevitz, R. Gussio

41. 3-D-QSAR CoMFA and COMSIA studies of novel alkoxylated and hydroxylated chalcones as potential anti-malarial agents. D. S. Puntambekar, M. R. Yadav

42. Automatic molecular library generation of processed bioenzymes by proteolisys methods for bioremediation processes. V. Librando, D. Gullotto, Z. Minniti

43. Library generation and lead selection for optimal laboratory procedure of environmental biocatalists. V. Librando, D. Gullotto, Z. Minniti

44. Modeling vs. X-ray crystallography: The basal activity of constitutive androstane receptor (CAR). B. Windshόgel

46. WinDock: An integrated structure-based drug discovery environment using graphical user interface. Z. Hu, D. Bowen, S. Wang, W. M. Southerland

TUESDAY MORNING

 Section A

8:00 AM-12:00 PM Washington DC Convention Center -- 151B, Oral

 Herman Skolnik Award Symposium

Technology of Electronic Publishing

L. Garson, Organizer

8:00 — Introductory Remarks.

8:10 —48. On-line submission and peer review systems. W. G. Town

8:40 —49. Path to document recommendation services: Technologies that enabled the development of on-line information systems. G. Grenier

9:10 —50. Clustering and meta-search as enabling technologies for rapid creation of vertical web portals. R. E. Valdes-Perez

9:40 —51. Why your library doesn’t do what you want it to. S. L. Weibel

10:10 — Intermission.

10:30 —52. CAS Registry: An evolving resource for science. R. J. Schenck

11:00 —53. Why are we still reading "papers" in a digital world? Can papers become digital, too? D. P. Martinsen

11:30 —54. Electronic data standards for spectroscopy and analytical procedures. A. N. Davies

Advances in Data Mining and Analysis: Computational Perspective

Sponsored by COMP, Cosponsored with CINF

TUESDAY AFTERNOON

 Section A

2:00 PM-5:00 PM Washington DC Convention Center -- 151B, Oral

Herman Skolnik Award Symposium

Technology of Electronic Publishing

L. Garson, Organizer

2:00 —55. Science online: Bridging scientific disciplines. M. M. Bradford

2:30 —56. Publishing innovation at the Royal Society of Chemistry. R. Kidd, R. Parker

3:00 —57. Meeting the communications needs of physicists: AIP’s electronic publishing experiences. T. Ingoldsby

3:30 —58. Electronic publishing and disruptive technologies. K. Hunter

4:00 —59. Genesis of ACS electronic journals. L. R. Garson

4:30 — Concluding Remarks. Award Presentation.

Advances in Data Mining and Analysis: Computational Perspective

Applications

Sponsored by COMP, Cosponsored with CINF

WEDNESDAY MORNING

 Section A

8:30 AM-11:25 AM Washington DC Convention Center -- 151B, Oral

Public Policy and International Science Issues

R. Brinkhuis, Organizer

8:30 —60. InChI: Open access/open source and the IUPAC International Chemical Identifier. S. R. Heller, S. E. Stein, D. V. Tchekhovskoi

8:55 —61. Promoting data standards and open public access to structure-searchable toxicity databases: DSSTox and coordinated public efforts. A. M. Richard, M. Wolf

9:20 —62. The US EPA contribution to the OECD work on the validation, for regulatory purposes, of (quantitative) structure activity relationships: (Q)SARs. M. Zeeman, K. Mayo, O. Hernandez

9:45 —63. OECD residue chemistry guideline harmonization project. A. Rispin, R. Loranger, S. Funk

10:10 —64. Performance standards for quality assurance of validated alternative test methods. A. Rispin, K. Gupta, W. Stokes

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]. R. Brinkhuis, L. MacDougall, J. Ellenberger, B. Cook, T. Holderman

WEDNESDAY AFTERNOON

 Section A

1:30 PM-5:00 PM Washington DC Convention Center -- 151B, Oral

Bridging the Gap from Paper to Electronic Laboratory Notebooks

D. P. Martinsen, Organizer

1:30 —66. ELNs: What are they, and what do they need to do? K. T. Taylor, D. Hughes, P. McHale

2:00 —67. Electronic laboratory notebooks in the advanced undergraduate laboratories. T. E. Woerner

2:30 —68. Using electronic laboratory notebooks in an academic environment. M. H. Merchant, P. C. Sanghani, S. P. Sanghani

3:00 —69. Expanding the available public chemical information using ELN's. S. E. Schaus

3:30 —70. From collaboration tool to semantic e-record: The evolving role of the Electronic Laboratory Notebook (ELN). J. D. Myers, C. E. Arp, T. Talbott, M. Peterson

4:00 —71. Global ELN deployments: Experience from the front lines. C. J. Ruggles

4:30 —72. Electronic Lab Notebooks: How they can impact productivity in the laboratory and how to justify a purchase. R. M. Stember

THURSDAY MORNING

 Section A

8:30 AM-12:00 PM Washington DC Convention Center -- 151B, Oral

Chemical Information and Public Policy: Green Chemistry and Homeland Security Topics

Cosponsored with ENVR, and CHAL
H. Yun and C. Huber, Organizers

8:30 —73. Green chemistry and the environmental community: Building bridges with ICE -- information, communication, education. F. Stoss

9:00 —74. IUPAC Ionic liquids database, ILThermo. Q. Dong, C. D. Muzny, R. D. Chirico, V. V. Diky, J. W. Magee, J. Widegren, K. N. Marsh, M. Frenkel

9:30 —75. New tool to improve access to green chemistry and engineering resources. J. L. Young, P. T. Anastas

10:00 —76. Green chemistry and environmental sustainability: A middle school module. M. Rottas

10:30 —77. CBIAC and homeland security information. J. M. King

11:00 —78. Preparing for chemical terrorism response at the Centers for Disease Control and Prevention. D. L. Ashley

11:30 —79. Information sharing for science and security: The path forward. G. K. Gronvall

THURSDAY AFTERNOON

 Section A

1:00 PM-3:30 PM Washington DC Convention Center -- 151B, Oral

Lead Identification and Optimization

T. Wright, Organizer