#223 - Technical Sessions

ACS National Meeting
April 7-11, 2002
Orlando, FL

SUNDAY MORNING

Section A

Chemical Descriptors
Convention Center 101 A
B.A. Vickery, Organizer
9:00   Introductory Remarks.
9:10 1 An efficient representation for chemical descriptors
J. K. Lanctot J. M. Blaney - Abstract
9:40 2 A hierarchy of structure representation.
J. Gasteiger T. Kleinöder, J. Sadowski, M. Wagener, M. C. Hemmer - Abstract
10:10 3 Use of molecular descriptors based on medicinal chemistry building blocks.
P. E. Blower Jr K. Cross, M. Fligner, J. Verducci - Abstract
10:40 4 Molecular descriptors as a tool for data mining the Registry file.
J. M. Wilson R. J. Schenck - Abstract
11:10 5 Multiresolution analysis of topological representations of structural and physico-chemical properties of pharmacological molecules.
J. Binamé L. Leherte, D. P. Vercauteren - Abstract
11:40   Lunch Break

SUNDAY AFTERNOON

Section A

Chemical Descriptors
Convention Center 101 A
B.A. Vickery, Organizer
1:30   Introductory Remarks.
1:40 6 Combinatorial descriptors for virtual screening.
H. Xu V. S. Lobanov, D. K. Agrafiotis - Abstract
1:30 7 Prediction of drug solubility: cohesive interactions modeled by Monte Carlo simulations.
A. Filikov - Abstract
2:00 8 Collection of chemically intuitive molecular descriptors proven as highly effective and fast predictors of ADME properties.
R. Fraczkiewicz B. Steere, M. B. Bolger - Abstract
2:45 9 An efficient bitmap container package for very high-dimensional fingerprints.
P. Fox L. Naerum, H. Thogersen, R. Clark, T. - Abstract
3:15 10 Controlling degeneracy with the extended valence sequence Signature molecular descriptor.
J. Faulon C. J. Churchwell, D. P. Visco - Abstract

SUNDAY AFTERNOON

Section B

ADME/Tox Informatics
Convention Center 101 B
O. F. Güner, Organizer
Cosponsored with COMP, MEDI, TOX
3:45 11 Qualitative structure-property approach to ADME/TOX using Idiotropic Electrostatic and Steric Field Orientation.
P. R. N. Jayatilleke R. D. Clark - Abstract
1:30-3:30 12 Getting the ADME properties right through property-based design.
H. van de Waterbeemd - Abstract
1:30

13

In Silico Methodologies in Accelerating Drug Development.
J. T. Goodwin P. S. Burton, T. J. Vidmar, P. H. Lee, H. Gao, G. M. Maggiora - Abstract
2:00

14

Prospective Evaluation of Structure-based ADME Predictions: Knowing When the Experiment is the Prudent Course of Action.
C. R. Sage T. Bremer, J. Athwal, K. Holme - Abstract
2:30 15 Exploring the relationships between chemical structure, in vitro profiles, and in vivo behavior.
J. E. Penzotti B. Mao, D. Horvath, J. Migeon, C. Krejsa, D. Porubek - Abstract
3:00 16 CACO-2 permeability modeling: Feature selection via sparse support vector machines.
C. M. Breneman K. P. Bennett, J. Bi, M. J. Embrechts, M. Song - Abstract

MONDAY MORNING

Section A

New Developments in Electronic Publishing
Convention Center 101 A
E. M. Shanbrom, Organizer
8:30

17

Digital Content in its New Context.
R. T. Kaser - Abstract
9:00 18 The all-inclusive, totally functional, super-connected scientific information machine.
R. D. Bovenschulte - Abstract
9:30 19 Online publishing a chance for new alliances: a report from Springer-Verlag.
G. Griepke - Abstract
10:00 20 A 'sea change' in chemical information.
W. G. Town - Abstract
10:30 21 The future of the 'infomediary'
A. Keyhani - Abstract
11:00 22 Electronic information and the innovation challenge.
R. J. Massie - Abstract
11:30   Lunch Break.

MONDAY MORNING

Section B

ADME/Tox Informatics
Convention Center 101 B
O. F. Güner, Organizer
Co-sponsored with COMP, MEDI, TOX
9:00 23 Use of robust classification techniques for the prediction of human cytochrome P450 inhibition.
R. G. Susnow S. Dixon - Abstract
9:30 24 Use of predictive ADME in library profiling and lead optimization.
O. F. Güner R. D. Brown - Abstract
10:00 25 Computational strategies in support of early ADME drug discovery efforts.
M. L. Lamb J. Srinivasan, J. E. Eksterowicz, R. V. Stanton, K. M. Jenkins, R. A. Rourick, P. D. J. Grootenhuis - Abstract
10:30 26 Conceptual models for structure-nonspecific ADME/Tox.
S. Balaz V. Lukacova - Abstract
9:30 27 Model for absorption of drug-like compounds based on structural features and interfacial properties.
- Abstract
11:30 28 Using ADME properties with SciFinder to target new drugs.
M. McBrien R. DeWitte, R. Martin, E. Kolovanov, K. Zielenbach - Abstract
11:30   Lunch Break.

MONDAY AFTERNOON

Section A

New Developments in Electronic Publishing
Convention Center 101 A
E. M. Shanbrom, Organizer
2:00 29 Chain, chain, chain...: Implementing linking technologies at the University of Chicago Library.
A. B. Twiss-Brooks - Abstract
2:30 30 ACS Journals on the Web: A 5-Year Retrospective.
L. R. Garson D. P. Martinsen, R. E. Youngen - Abstract
3:00 31 Building the digital research environment: a report from the construction site.
H. F. Boyle - Abstract
3:30   Intermission.
4:30 32 Open Meeting: Committees on Publications and on Chemical Abstracts Service.
R. J. Massie R. D. Bovenschulte - Abstract

MONDAY AFTERNOON

Section B

ADME/Tox Informatics
Convention Center 101 B
O. F. Güner, Organizer
Co-sponsored with COMP, MEDI, TOX
1:30 33 Computer predicting metabolic profile for drug-like compounds.
. V. Borodina D. A. Filimonov, V. V. Poroikov - Abstract
2:00 34 In Silico Models for the Prediction of Hepatotoxicity on Human.
A. Cheng S. Dixon - Abstract
2:30 35 Data mining to identify structural alerts for liver toxicity.
P. E. Blower Jr., G. Roberts, I. Utkin - Abstract
3:00 36 The prediction of Water Solubility and of pKa-Values by Physicochemical Descriptors.
J. Gasteiger A. Yan, T. Kleinöder - Abstract
3:30 37 Prediction of aqueous solubility.
F. S. Jørgensen J. B. Kristensen, I. T. Chistensen - Abstract
4:00 38 Accurate Prediction of Aqueous Solubility.
M. McBrien R. S. DeWitte, E. Kolovanov - Abstract
4:30 39 Prediction of cytogenetic activity of organic compounds from molecular structure.
J. R. Serra P. C. Jurs - Abstract

MONDAY EVENING

Sci-Mix Poster Session
Convention Center Hall C
R.W. Snyder, Organizer
8:00pm 40 How to search effectively chemical information in text files using chemical formulas.
A. Belinskiy - Abstract
8:00pm 82 Predicting reaction parameters for library synthesis accelerated by an in-house reaction database.
L. Ürge G. Põcze, A. Gulyás-Forró, F. Darvas, G. Dormán - Abstract

TUESDAY MORNING

Section A

Living With AIPA: Impact of the American Inventors Protection Act After a Year
Convention Center 101 A
S. M. Kaback, E. S. Simmons, Organizer
9:00   Introductory Remarks.
9:05 41 USPTO records after the AIPA and new challenges resulting from the AIPA.
R. Spar - Abstract
10:05 42 Is the sky really falling? A review of the first two years of AIPA and its effect on inventors, patent lawyers and businesses.
J. M. Hutter, B. C. Meadows - Abstract
11:50 43 IFI indexing of pre-grant publications: Opportunities and challenges.
D. Slaughter

TUESDAY MORNING

Section B

Analysis and Visualization of Chemical Information
Convention Center 101 B
L. O'Korn, Organizer
9:00 44 Information management for research in the chemical industry.
L. D. Rothman
9:30 45 Realizing the dream: Analysis and visualization tools for today, problems and issues for tomorrow.
W. F. Bartelt III - Abstract
10:00 46 Command and control of the drug discovery factory: Putting researchers in the driver's seat.
C. Ahlberg - Abstract
10:30 47 Integrating analysis of chemical information from diverse sources and data types.
J. D. Saffer - Abstract
11:00   Lunch Break.

TUESDAY MORNING

Section A

Living With AIPA: Impact of the American Inventors Protection Act After a Year
Convention Center 101 A
S. M. Kaback, E. S. Simmons, Organizer
co-sponsored with ACS Committee on Patents and Related Matters, PIUG, CHAL
2:00   Introductory Remarks.
2:05 48 Trends and impacts in chemical patent information.
M. J. Toussant - Abstract
2:35 49 One change in law; a myriad of industry effects.
S. Hamer - Abstract
3:05 50 Living with AIPA: A patent vendor perspective.
D. T. Dickens L. Williams - Abstract
3:35 51 Comparing US and European early-publication practices.
S. R. Adams - Abstract
4:05 52 A patent searcher looks at the American Inventors Protection Act.
S. M. Kaback - Abstract
4:35   Panel Discussion.

TUESDAY MORNING

Section B

Analysis and Visualization of Chemical Information
Convention Center 101 B
L. O'Korn, Organizer
2:00 53 Evolving techniques to analyze and visualize chemical information.
K. S. Dunwoody J. L. Macko, W. F. Bartelt, K. W. Zielenbach - Abstract
2:30 54 Integrating chemical information & visualizations to support scientific decisions.
M. C. Surles - Abstract
3:00 55 Visualization of chemical patents: Source titles and abstracts vs. enhanced titles and abstracts.
A. J. Trippe - Abstract
3:30 56 Identification and visualization of chemical series: Finding structural series in HTS data.
S. Reiling - Abstract
4:00 57 Visualization and data analysis with VIDA.
J. J. Corkery - Abstract

WEDNESDAY MORNING

Section A

Text-Based Retrieval in Chemistry
Convention Center 101 A
J. Williams, Organizer
9:00   Introductory Remarks.
9:05 58 Overview of 15th Collective Index changes in policy at CAS.
K. J. Wolfgram I. Copenhaver, M. E. Prince, L. Toler - Abstract
9:35 59 Searching the CA and CAplus files with the enhanced CAS Role Indicators.
E. M. Hedrick M. G. V. Rosenthal, S. L. Augustine - Abstract
10:05 60 Creating a customized report in STN Express 6.0 with Discover.
S. W. Yang O. Grushin, L. Minkiewicz - Abstract
10:35 61 Uncertainty in retrieval from large databases.
A. Berks - Abstract
11:05 62 DIALOG in a dot com labyrinth: Text based information retrieval in a graphical user interface culture.
J. J. Heinis - Abstract
11:35   Lunch Break.

WEDNESDAY MORNING

Section B

Analysis and Visualization of Chemical Information
Convention Center 101 A
J. Williams, Organizer
9:00 63 Chemical information is more valuable in context: DiscoveryCenter(TM) as a chemical information scaffold.
M. A. Miller A. Payne - Abstract
9:30 64 Molecular shape graphs..
W. T. Wipke J. Lawton, H. Hendrick - Abstract
10:00 65 Nonlinear mapping of massive combinatorial libraries: beyond enumeration.
D. K. Agrafiotis V. S. Lobanov, H. Xu - Abstract
10:30 66 Interactive exploration of high volume datasets using HiVol and HiStats.
D. Baker R. Walden - Abstract
11:00 67 Structural class-based analysis, reasoning, and visualization.
T. K. Brunck - Abstract

WEDNESDAY AFTERNOON

Text-Based Retrieval in Chemistry
Convention Center 101 A,
J. Williams, Organizer
1:30   Introductory Remarks
1:35 68 Support tool for searching the CA and CAplus files.
I. L. Copenhaver A. E. Amos - Abstract
2:05 69 Lexicon-enhanced text searching for biological information in the CAS databases.
S. P. Kuhn A. E. Amos, M. T. Haldeman, C. Liu - Abstract
2:35 70 Keeping up with the Jones’s. Text based searching for competitor intelligence.
R. W. Neale, G. Cross P. Sayer, S. Hajkowski - Abstract
3:05 71 Not just full text articles: A study for the Search function among chemistry electronic journal websites.
S. Yu - Abstract
3:35 72 Text-based chemical information locator from the Internet using commercial barcodes.
M. Karthikeyan, C. Steinbeck S. Krishnan - Abstract

THURSDAY MORNING

Informatics Challenges with Mergers and Acquisitions
Convention Centrer 101 A
R.W. Snyder, Organizer
8:00 73 UCB pharma informatics challenges: Merging databases is also sharing culture and knowledge.
E. Vande Water, D. Wei D. Berckmans, D. Chalon, A. Toy-Palmer - Abstract
8:30 74 The long march towards integrated research IT systems.
D. Poppinger - Abstract
9:00 75 A cheminformatics system for stereochemical structures.
P. Du - Abstract
9:30 76 Building a unified drug discovery database within Celltech.
D. M. Parry J. Bird, J. Rogers, J. Petts - Abstract
10:00 77 Key factors and technologies in the successful deployment of integrated informatics systems.
B. Langton M. Higgins, R. Durvasula, D. Beusen - Abstract
10:30 78 Managing the collection of HTS compounds through suppliers.
N. Yao S. Nilar, V. Stoisavljevic, P. Diaz, M. Stojiljkovic, J. Girardet, H. An, J. Huang, E. Chang, R. Hamatake, Z. Hong - Abstract
11:00 79 Migrating Chemical Information – a vendors perspective.
A. Lemon - Abstract
11:30 80 The changing requirements for informatics systems during the growth of a drug discovery service company.
S. Rose - Abstract

THURSDAY AFTERNOON

General Papers
Convention Center 101 A
R.W. Snyder, Organizer
2:00 81 Managing the analytical workflow – From raw material to elucidated structure.
E. Dean, A. Lemon - Abstract
2:30 82 Predicting reaction parameters for library synthesis accelerated by an in-house reaction database.
L. Ürge G. Põcze, A. Gulyás-Forró, F. Darvas, G. Dormán - Abstract
11:30 83 Making the jump: Moving from research into chemical informatics.
David A. Evans - Abstract

 

 

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