#224 - Technical Sessions

ACS National Meeting
August 18-22, 2002
Boston, MA

SUNDAY MORNING

Section A

Virtual High-Throughput Screening
Convention Center 102
K. A. Harrington, Organizer
9:00 1 Ultra High Throughput Screening using THINK on the Internet
E. K. Davies C. J. Davies - Abstract
9:30 2 Next steps for virtual screening and massively distributed computing.
D. M. Potts - Abstract
10:00 3 Evaluating protein-ligand interactions through flexible docking.
T. Hurst - Abstract
10:30 4 Docking of diverse ligands to diverse protein sites: six degrees of application.
T. A. Lyons M. Dooley, A. Lamy, S. Patel, R. Hoffmann, H. Bertrand, M. Lim- - Abstract
11:00 5 eHiTS: Novel algorithm for fast, exhaustive flexible ligand docking and scoring.
Z. Zsoldos A. P. Johnson, A. Simon, I. Szabo, Z. Szabo - Abstract
11:30 6 Effect of electrostatic models on the accuracy of ligand docking.
P. W. Payne - Abstract
12:00   Lunch Break

SUNDAY MORNING

Section B

Integrated Access to Chemical and Other Data Sources
Convention Center 101
K. A. Harrington, Organizer
Cosponsored with COMP, MEDI
9:00 7 Integration Continuum...different strokes for different folks.
K. Schwall E. M. Shanbrom - Abstract
9:30 8 Hindsight is an exact science.
J. N. Potter C. Hardy, R. D. Brown, J. Hayward - Abstract
10:00 9 Bridging the gap between published and proprietary spectroscopic databases: an informatics system case study.
G. M. Banik T. Abshear - Abstract
10:30 10 Developing value-added organic chemistry databases from traditional print products.
D. Henderson C. Finley - Abstract
11:00 11 Linking reaction information from different sources.
G. Grethe P. Loew, H. Kraut, J. Eiblmaier - Abstract
11:30   Lunch Break

MONDAY MORNING

Section A

Virtual High-Throughput Screening
Convention Center 102
O. F. Güner, Organizer
Co-sponsored by COMP, MEDI
8:30 23 Rule-based two-layer model for virtual high throughput screening.
R. M. Flaig, T. F. Kochmann R. Eils - Abstract
9:00 24 DNA decompiler for the establishment of bootstrapping rules.
T. F. Kochmann, R. M. Flaig C. Busold, R. Eils - Abstract
9:30 25 Application of chemometric and QSAR approaches to scoring ligand-receptor binding affinity.
A. Tropsha J. Feng, A. Golbraikh, C. Breneman, W. Deng, N. - Abstract
10:00 26 Evaluation of ligand-receptor binding affinity with a novel statistical scoring function derived from Delaunay tessellation of protein-ligand interface.
A. Tropsha J. Feng - Abstract
10:30 27 Massive Virtual Library (MVL) Screening at Biogen: An Integrated Approach From Medicinal Chemistry Design to Decision.
D. N. Chin C. Chuaqui, H. van Vlijmen, X. Zhang, R. Petter, J.- Abstract
11:00 28 Fuzzy logic based focused libraries (FL/FL) for HTS screening: application to anti-carcinogenic compounds.
J. R. Chretien M. Pintore, N. Piclin, F. Ros - Abstract
11:30 29 Moore's Law and the future of virtual screening.
W. Mydlowec - Abstract
12:00   Lunch Break

MONDAY MORNING

Section B

Digital Archiving
Convention Center 101
C. Huber, Organizer
8:30   Introductory Remarks
8:35 30 100 years Houben–Weyl Methods of Organic Chemistry: Entering the New Millennium.
G. F. Herrmann R. Hoppe, K. Kurz - Abstract
9:00 31 Building digital archives for scientific information.
L. R. Solla - Abstract
9:25 32 Digital Archiving: Experiences of a major commercial publishing house.
C. A. Spiteri - Abstract
9:50 33 DSpace: MIT's Digital Repository.
M. Branschofsky - Abstract
10:15 34 Implementing the Physical Review Online Archive (PROLA)..
M. D. Doyle - Abstract
10:40 35 Journey from books to analytical informatics.
M. Scandone D. Kernan - Abstract
11:05 36 LOCKSS: Lots of copies keeps stuff safe.
G. Baysinger V. Reich - Abstract
11:30 37 Combining heterogeneous physical property data sets.
P. J. Linstrom - Abstract
11:55   Discussion

MONDAY AFTERNOON

Electronic Notebooks and Related Systems for Knowledge Management in R&D - State of the Technology
Convention Center 101
R. Lysakowski Jr, Organizer
1:00 45 Collaborative eR&D - what is it and how do electronic notebooks fit into it ?
R. Lysakowski Jr. - Abstract
1:30 46 Components of Research Laboratory Notebooks Policy.
S. C. Diaz - Abstract
2:00 47 An E-Notebook success story, a roadmap for future trips.
C. J. Ruggles J. Rizzi, J. Manrique - Abstract
2:30 48 LabBook incorporated's eLabBook knowledge management solution.
T. Tom Zupancic - Abstract
3:00 49 Roundtable discussion focused on implementation successes and issues for collaborative electronic notebooks and collaborative eR&D environments.
R. Lysakowski Jr. - Abstract
3:30   Intermission.
4:00 50 CINF Division Business Meeting.
A. Berks - Abstract
4:30 51 Open Meeting: Committees on Publications and on Chemical Abstracts Service.
R. J. Massie, R. D. Bovenschulte - Abstract

MONDAY EVENING

Sci-Mix Poster Session
Convention Center Hall B
R.W. Snyder, Organizer
8:00pm 52 Development of a polymer property database from traditional print products.
M. Johnson D. Henderson - Abstract
8:00pm 53 Teaching and learning of strucural organic chemistry with nomenclature/structure software.
B. Ramsay A. J. Williams, A. Erin, R. Martin - Abstract
8:00pm 54 Homogenizing analytical data from multiple vendors into a unified workspace.
A. J. Williams - Abstract
8:00pm 55 Aventis Competitor Tracking Database.
C. Rudolph H. Heitsch, R. Munoz-Sanz - Abstract
8:00pm 56 Knowledge management in the spectral laboratory.
M. Scandone G. M. Banik - Abstract
8:00pm 57 Molecular docking for generating peptides inhibitors for thrombin.
C. C. Clement J. Gingold, M. Philipp - Abstract
8:00pm 58 Visualization of results in markush structure database searches.
A. H. Berks - Abstract

TUESDAY MORNING

Section A

Skolnik Award Symposium: Searching and Indexing of Chemical Patents - Yesterday, Today, & Tomorrow
Convention Center 102
G. Gross, Organizer; P. Norton, Presiding
9:00   Introductory Remarks.
9:05 59 Digging Deeper: from holes in cards to whole structures - indexing chemistry at Derwent.
P. Norton - Abstract
9:35 60 Polymer searching: a capability in progress.
S. M. Kaback - Abstract
10:05 61 Polymer indexing by IFI – past, present, and future.
H. M. Allcock, D. Slaughter - Abstract
10:35 62 Broadening horizons, sharpening the focus: The challenges of searching multiple datasets to obtain focused recall.
R. W. Neale S. Hajkowski, L. Clark, G. Cross - Abstract
11:05   Lunch Break.

WEDNESDAY MORNING

Section A

Combinatorial Chemistry Informatics
Convention Center 102
P. Kocis, Organizer; D.A. Evans, Presiding
9:00 67 Developing HT Information Systems, a modular design.
S. Coles - Abstract
9:30 68 Automating Library Design.
M. J. Duffield K. Daniels - Abstract
10:00 69 On a new model for cheminformatics: Learning the classes of compounds.
D. Korkin - Abstract
10:30 70 Choosing the proper grid resolution for cell-based diversity estimation.
D. N. Rassokhin D. K. Agrafiotis - Abstract
11:00 71 Quantification of drug-likeness and similarity for combinatorial follow-on libraries.
M. J. Rice R. T. Weekley, P. A. Sprengeler - Abstract
11:30 72 Predicting generic methods and retention times for high-throughput chromatography.
D. Jouravleva S. Macdonald, M. McBrien, E. Kolovanov - Abstract
12:00   Lunch Break.

WEDNESDAY MORNING

Section B

Scientific Communications Today: Chemistry and Copyrights
Convention Center 101
J. Rumble Jr., Organizer
9:00 73 Copyright and the EU Database Directive: Issues for chemistry.
J. R. Rumble Jr. - Abstract
9:30 74 Pressures on the public domain in scientific data and information.
P. F. Uhlir - Abstract
10:00 75 IPR and modern scientific society publishing.
E. S. Slater - Abstract
10:30 76 Copyright and the information industry.
D. Duncan - Abstract
11:00 77 Database protection and academic research.
H. J. Onsrud - Abstract
11:30 78 An academic chemist looks at copyright.
S. S. Zimmerman - Abstract

WEDNESDAY AFTERNOON

Data Warehousing
Convention Center 101
P. Caduff, Organizer
2:00 85 Computational proteomics: Genome-scale analysis of protein structure, function, & evolution.
M. Gerstein P. Harrison, J. Qian, R. Jansen, V. Alexandrov, P. Bertone, R. Das, D. Greenbaum, W. Krebs, Y. Liu, H. Hegyi, N. Echols, J. Lin, C. Wilson, A. Drawid, Z. Zhang, Y. Kluger, N. Lan, N. Luscombe, S. - Abstract
2:30 86 Federated databases: The next level.
P. M. Smith - Abstract
3:00 87 Practical meta data solutions for the large data warehouse.
T. Gransee, P. Vosters R. Duncan - Abstract
3:30 88 So you have a data warehouse - Now What?
W. Langton R. Durvasula, J. Pitney - Abstract
4:00 89 Using OLAP and data mining technologies for trending, knowledge discovery, and collaborative commerce.
J. Griffin - Abstract
4:30   Panel Discussion.

THURSDAY MORNING

Section A

Managing Genomic Information
Convention Centrer 102
R.V. Buckley, Organizer
9:00   Introductory Remarks.
9:05 90 Challenges of information provision in a dynamic genomic landscape.
R. V. Buckley G. Stokes - Abstract
9:35 91 Integration of genomic, biological, and chemical data in drug discovery.
T. Laz - Abstract
10:05 92 Genomics gorilla....handling sequence overload.
D. B. French D. B. Sidhu, E. M. Shanbrom - Abstract
10:35 93 Managing and providing biosequence information in the STN host environment.
I. Schindler R. Stuike-Prill - Abstract
11:05 94 Multiscale hierarchical classifications of genes for genomics HTS analysis
C. Yang L. Yu - Abstract
11:35 95 Management, integration and cross-referencing of genomic information.
A. Caruso - Abstract
12:05   Concluding Remarks

THURSDAY MORNING

Section B

Careers in Chemical Information
Convention Center 101
P. Barnett, Organizer
9:00 96 Life after the lab (or how to never leave university).
P. E. Meindl - Abstract
9:30 97 What to expect in a small corporate R&D library.
S. C. Boito - Abstract
10:00 98 Chemical information careers in the government.
J. R. Rumble Jr. - Abstract
10:30 99 Searching Patents: Background, careers and the future.
R. Kaminecki - Abstract
11:00 100 Creating content and selling it: a career in publishing.
K. Kurz - Abstract
11:30 101 Some novel perspectives with a computational chemistry degree.
J. L. Nauss - Abstract

THURSDAY AFTERNOON

Use of Chemical Information
Convention Center 101
R.W. Snyder, Organizer
1:00 102 Teaching and learning of strucural organic chemistry with nomenclature/structure software.
B. Ramsay A. J. Williams, A. Erin, R. Martin - Abstract
1:30 103 Application integration: Providing coherent drug discovery solutions.
M. Miller M. Sud - Abstract
2:00 104 The APRILSTM (Automated Plate Re-Mapping and Integrated Library Services) System: Using Open Source Tools to Solve Thorny Informatics Problems Inexpensively.
M. R. Frierson III B. Lou, S. Beltz - Abstract
2:30 105 Homogenizing analytical data from multiple vendors into a unified workspace.
A. J. Williams - Abstract
3:00 106 Effective chemical information.
J. M. Goodman - Abstract
3:30 107 Snapshot of content, retrieval, and quality of some chemical information systems.
D. Rehm - Abstract
4:00 108 Battling the data avalanche – a chemical data management solution for the smallcap company.
K. K. Turnbull - Abstract
4:30 109 Command and control of the drug discovery factory: Putting chemists in the driver's seat.
D. Hadfield - Abstract

 

 

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