#221 - Technical Sessions

ACS National Meeting
April 1-5, 2001
San Diego, CA

Robert Snyder, Program Chair

OTHER SYMPOSIA OF INTEREST:

Biotechnology And Pharmaceutical Patents (Biotechnology Secretariat Session)

Pharma Informatics: Integration Of Bioinformatics And Cheminformatics (Biotechnology Secretariat Session)

Designing Focused Libraries for Drug Discovery: Hit to Lead to Drug (cosponsored with Division of Computers in Chemistry, Mon, Tue)

SOCIAL EVENTS:
Luncheon: Tuesday
Reception: Sunday

BUSINESS MEETING: No Business Meeting Scheduled for San Diego; next Business Meeting will be held in Chicago

OPEN CAS/ACS PUBLICATIONS MEETING: Monday

SUNDAY MORNING

Section A

Web-Based Information Sources I

Hyatt Regency, Regency C

R. W. Snyder and J. C. Holt, Organizer
8:30 1 Keynote Address: Chemical information and the Web: Past, present, and future.
S. R. Heller - Abstract
9:00 2 Universal approach to Web-based chemistry using XML and CML.
P. Murray-Rust, H. S. Rzepa, M. Wright - Abstract
9:30 3 ChemGuide and PublishersGuide: A novel portal concept.
R. Deplanque, J. T. Bohlen, M. Langner - Abstract
10:00 4 From custom R&D web implementations to fully operational e-commerce sites: Technology and examples
S. Ash, J. Bandy - Abstract
10:30 5 Traditional online services vs. the web: Do you get what you pay for?
R. A. Wolff, E. Shanbrom - Abstract
11:00 6 NIST computational chemistry comparison and benchmark databas.
R. D. Johnson III - Abstract

SUNDAY AFTERNOON

Section A

Electronic Chemistry Publishing

Hyatt Regency, Regency C

S. Lin and P. F. Rusch, Organizer -- Cosponsored with Chemical Structure Association
1:30 7 Chemistry preprint server: A revolution in chemistry communication.
J. R. Weeks, B. A. Vickery - Abstract
2:00 8 Electronic journals from the Royal Society of Chemistry.
J. S. Humphrey, R. Parker - Abstract
2:30 9 Electronic chemistry conferences: Seven years of CONFCHEM.
S. E. Van Bramer, D. Rosenthal, B. Tissue - Abstract
10:30 10 Electronic chemistry publishing: A librarian's perspective.
D. L. Roth, K. Douglas - Abstract
11:00 11 Integrated web publications for crystallography
B. McMahon - Abstract

SUNDAY AFTERNOON

Section B

Web-Based Information Sources II
Hyatt Regency, Regency D
R. W. Snyder and J. C. Holt, Organizer
1:00 12 SPARK: A tool for discovering structure-property-activity relationship knowledge.
Y. Martin, J. Delazzer, E. Danaher - Abstract
1:30

13

Text and (con)text in molecular visualization.
F. T. Marchese - Abstract
2:00

14

Dymond linking: Point-and-click structure and reaction searching
A. Lawson, C. Leonard - Abstract
2:30 15 MapMaker: A tool for product-based library optimization.
J. I. Manchester, R. A. Czerminski, J. Patterson, D. S. Hartsough - Abstract
3:00 16 Web tools for library design.
M. Bradley - Abstract
3:30

17

Web-based tools for compound selection, library design, and compound acquisition .
A. R. Leach - Abstract

MONDAY MORNING

Electronic Chemistry Publishing
Hyatt Regency, Regency C
S. Lin and P. F. Rusch, Organizer
9:00 18 Future of electronic chemistry publication
S. M. Bachrach - Abstract
9:30 19 Science of synthesis: Transformation of a classical tertiary reference work for synthetic chemistry into a comprehensive electronic source of evaluated information.
G. F. Herrmann - Abstract
10:00 20 Stanford University’s HighWire Press: Continuing to raise the bar in electronic journal publishing..
V. Reich, G. A. Baysinger - Abstract
10:30 21 Supplementing full text journals with factual databases J. Rumble Jr., A. Y. Lee, D. Blakeslee, S. Young - Abstract
11:00 22 Electronic chemistry publication in China.
W. Zhao, R. Xu, S. Lin - Abstract


Biotechnology And Pharmaceutical Patents
Cosponsored with Biotechnology Secretariat
 

MONDAY AFTERNOON

Electronic Chemistry Publishing
Hyatt Regency, Regency C
S. Lin and P. F. Rusch, Organizer
1:30 23 Electronic conference on synthetic organic chemistry.
S. Lin, A. Gutnov, S. Lin, C. D. Nager - Abstract
2:00 24 Hunting for free chemical journal articles on the World Wide Web.
S. Yu - Abstract
2:30 25 Ullmann's Encyclopedia of Industrial Chemistry: >From print to electronic.
A. Eckerle - Abstract
4:00 26 CANCELLED - Division Business Meeting
4:30 27 Open Meeting: Committees on Publications and on Chemical Abstracts Service.
R. W. Snyder - Abstract Text not Available


Pharma Informatics: Integration Of Bioinformatics And Cheminformatics
Cosponsored with Biotechnology Secretariat

 

MONDAY EVENING

Sci-Mix
Convention Center, Sails Pavilion
R. W. Snyder, Organizer
    9:00 - 11:00
28 Artificial neural network model of MDCK cell permeability.
B. Steere, R. Fraczkiewicz, L. Takahashi, L. Salphati, M. B. Bolger - Abstract
29 Application of the electron-conformational method of pharmacophore identification and bioactivity prediction to group I metabotropic glutamate receptors.
E. Rosines, I. B. Bersuker, J. E. Boggs - Abstract
30 Bringing decision-making computational chemistry tools to the combinatorial chemist's desktop.
M. R. Frierson III, M. R. Frierson - Abstract
31 CoMFA and CoMSIA 3-D QSAR studies of epidermal growth factor receptor tyrosine kinase inhibitors..
J. K. Buolamwini, H. Assefa - Abstract
32 Online journal Molecules: Five years experience
S. Lin, D. J. McPhee - Abstract
33 Pharmacophore models for identification of environmental estrogens.
Q. Xie, W. Tong, H. Fang, H. Hong, R. Perkins, D. M. Sheehan - Abstract

TUESDAY MORNING

Section A
Hyatt Regency, Regency C

Technical Intelligence - Cosponsored with Division of Chemistry and the Law, and Division of Industrial and Engineering Chemistry
T. Trippe, Organizer
8:30 34 New technologies supporting technical intelligence
A. J. Trippe - Abstract
9:15 35 Role of technical intellligence in research selection and assessment: A study of twenty chemical firms.
M. E. Rerek - Abstract
10:00 36 Coaching, mentoring, consulting roles in technical intelligence.
S. P. Cristina - Abstract
10:45 37 Market strategy using patent data analysis.
M. D. Bauer - Abstract

TUESDAY MORNING

Section B
Hyatt Regency, Regency D

Advances in 3D Searching and Pharmacophores: Applications - Cosponsored with Division of Computers in Chemistry, and Division of Medicinal Chemistry
O. F. Güner, Organizer
8:30 38 Development and application of pharmacophore model of BK openers and blockers.
K. H. Kim - Abstract
9:00 39 Combiphores: Combining ligand-based and structure-based pharmacophores
R. Griffith, J. B. Bremner, P. A. Keller - Abstract
9:30 40 Pharmacophore modeling investigation of all-trans retinoic acid inhibitors.
O. O. Clement, V. C. O. Njar - Abstract
10:00 41 Pharmacophore-based molecular docking.
D. Joseph-McCarthy, B. E. Thomas III, J. C. Alvarez - Abstract
10:30 42 Using molecular dynamics to explain and predict the differences in affinities of two series of radiometal-cyclized hormone analogs.
A. L. Perryman, T. P. Quinn - Abstract
11:00 43 Multiple binding modes in CoMFA.
S. Balaz, V. LukacovaAbstract
11:30 44 Design and synthesis of novel non stroidal anti-inflammatory drug of high selectivity to human cyclooxygenase-2 on the basis of QSAR studies.
T. M. El-Gogary, Y. Sherif, G. Dahab, M. Attia, M. Kabil - Abstract

TUESDAY AFTERNOON

Section A
Hyatt Regency, Regency C

Technical Intelligence
T. Trippe, Organizer
2:00 45 Application of benchmarking, gap, and technology analysis.
M. M. Coburn, M. M. Matteo, D. J. Greenwood - Abstract
46 Do patent models reveal technological capabilities?
J. Klavans - Abstract
47 Patent analysis as science and art: Why you should hire a consultant to help with your patent analysis.
M. E. Mogee, A. Breitzman - Abstract
48 Identifying undervalued companies via patent analysis as a means of highlighting merger/acquisition targets.
A. F. Breitzman Sr., P. Thomas - Abstract

TUESDAY AFTERNOON

Section B
Hyatt Regency, Regency D

Technical Intelligence
T. Trippe, Organizer
1:30 49 Identification of molecular reactive sites with an interactive volume rendering tool.
P. J. MacDougall, C. E. Henze - Abstract
2:00 50 Shape and feature based approach to virtual library and database screening.
S. Putta, C. Lemmen, J. Greene, P. Beroza - Abstract
2:30 51 Modeling of ion complexation and extraction using substructural molecular fragments method.
A. Varnek, G. Wipff, V. Soloviev - Abstract
3:00 52 Drug-receptor interaction features in pharmacophore identification
I. B. Bersuker - Abstract
3:30 53 Topomer shape similarity searching of familiar compound databases.
WR. D. Cramer, R. Jilek - Abstract
4:00 54 Enhancements in Catalyst conformational model generation: Scientific and testing considerations
C. Freeman, J. Li, J. Sutter, M. Waldman - Abstract
4:30 55 On validating 3-D diversity methods: Introducing total pharmacophore diversity
G. Makara, E. Wintner - Abstract
5:00 56 OSPPREYS: An oriented substituent pharmacophore property space
E. J. Martin, T. J. Hoeffel - Abstract

WEDNESDAY MORNING

Section A
Hyatt Regency, Manchester C

Technical Intelligence
T. Trippe, Organizer
8:30 57 Application of text mining in strategic technical planning
P. Frey, N. Newman, R. J. Watts, A. L. Porter - Abstract
9:00 58 Beyond searching: Organizing, analyzing, and presenting patents with BizInt Smart Charts for Patents.
D. Q. Webb, J. A. Willmore - Abstract
9:30 59 Pharmaceutical intelligence: Disinformation from press releases?
P. R. Steele - Abstract
10:00 60 Patent analysis via "morphogenetic patent sets".
T. E. Clifton III, D. J. Pratt - Abstract
10:30 61 Using IFI's Concordance of IPC to US Patent Classification to enhance patent analysis.
D. K. Slaughter, H. M. Allcock - Abstract
11:00 62 Patent analysis tools to explore potential R&D projects: Are lead-free products an important new thrust for the electronics marketplace?
L. D. Schwartz - Abstract

WEDNESDAY MORNING

Section B
Hyatt Regency, Manchester D

Structure-Based Data Mining
Cosponsored with Division of Computers in Chemistry, and Division of Medicinal Chemistry
R. W. Snyder, Organizer
8:00 63 Automated mining of protein structural similarities using reduced variable representations.
V. Karlov, D. Beglov, E. Koistinen, D. Timotijevic, C. Padilla, J. Zheng, K. Ramnarayan - Abstract
8:30 64 Structure-based datamining software for correlating compound classes and gene expression.
P. E. Blower, C. Yang - Abstract
9:00 65 Application of statistical methods to the prediction of B3LYP-optimized polyhedral water cluster geometries.
D. J. Anick - Abstract
9:30 66 Asymmetric similarity in action.
C. J. Blankley, D. J. Wild - Abstract
10:00 67 Effective analysis of data mining results
M. Waldman, O. F. Güner - Abstract
10:30 68 Inductive identification of good partial match queries for 3-D flex searching.
R. D. Clark, E. Abrahamian, P. Fox, T. W. Heritage - Abstract
11:00 69 Feature selection for chemical structure data mining using MDL keys.
D. R. Henry, T. M. Albert, D. E. Nassau, J. L. Durant - Abstract
11:30 70 Analyzing reaction information for combinatorial chemistry.
J. Gasteiger, O. Sacher, A. Herwig - Abstract

WEDNESDAY AFTERNOON

Section A
Hyatt Regency, Manchester C

Technical Intelligence
T. Trippe, Organizer
1:30 71 Defensive publishing: The key to gaining and keeping the competitive advantage.
R. Cantrell - Abstract
2:15 72 Ugly symmetry: Revised information theory and its application.
S. Lin - Abstract
3:00 73 Intelligent queries by using uncertainty knowledge base system.
M. Fathi, R. Hosseini - Abstract
3:45 74 Who's researching the researchers: Practicing safe surf.
J. Duberman - Abstract

WEDNESDAY AFTERNOON

Section B
Hyatt Regency, Manchester D

Structure-Based Data Mining
R. W. Snyder, Organizer
1:00 75 Unlocking corporate data stores with a decision analytics framework for technical decision making.
S. Kenner - Abstract
1:30 76 Virtual screening: How are we doing?
M. E. Snow, J. Dunbar, L. Narasimhan, C. Humblet - Abstract
2:00 77 New perspectives in virtual high throughput screening.
J. R. Chretien, M. Pintore, F. Ros - Abstract
2:30 78 Virtual screening: Is data mining up to the challenge?
G. S. Cowan, A. Calvet, K. Johnson - Abstract
3:00 79 Automated database tool for analyzing screening hits.
J. Shen - Abstract
3:30 80 SIV: A synergistic approach to the analysis of high-throughput screening data.
A. R. Leach, D. V. S. Green, M. M. Hann, G. Harper, A. R. Whittington - Abstract
4:00 81 Structure based data mining of high throughput screening data.
S. Reiling - Abstract
10:30 82 Impacting PhysChem property prediction and chromatography simulation with user training.
R. S. DeWitte, M. McBrien, E. Kolovanov - Abstract

THURSDAY MORNING

Hyatt Regency, Regency C

General Papers
R. W. Snyder, Organizer
9:00 83 Adaptive evolutionary design of "fast-follower" structures.
G. Schneider - Abstract
9:30 84 Automated computational method for forward synthesis.
G. Schneider - Abstract
10:00 85 Comparison of the DOCK and CHARMm-dock in various protein-ligand complexes.
M. Jalaie, M. Vieth, D. H. Robertson, J. A. Erickson - Abstract
10:30 86 Identifying common mechanisms of toxicity groups for pesticides.
P. M. Wagner, R. B. Perfetti - Abstract
11:00 87 Validation study of conformer generators using PDB ligand structures.
D. H. Robertson, M. Jalaie, D. J. Cummins, M. Vieth - Abstract

THURSDAY AFTERNOON

Hyatt Regency, Regency C

General Papers
R. W. Snyder, Organizer
1:00 88 Impact of aggregation, navigation, and the new economy on research information .
D. J. Brown - Abstract
1:30 89 B2B Electronic commerce and the chemical industry.
G. Moritz - Abstract
2:00 90 Advances in CML application.
A. Dransfeld - Abstract
2:30 91 LABTrack: Introducing a legal electronic lab notebook.
R. M. Stember - Abstract
3:00 92 Migrating successful CD products to the web: Challenge or opportunity?
F. Macdonald, D. Proctor - Abstract

 

 

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