#227 - Technical Sessions

ACS National Meeting
March 28-April 1, 2004
Anaheim, CA

SUNDAY MORNING

The Bigger Picture: Linking Bioinformatics to Cheminformatics
Anaheim Convention Center 208A
Mitchell A. Miller, Organizer
Co-sponsored with BIOT, COMP, & MEDI
8:00   Introductory Remarks
8:10 1 Dixel modeling of gene expression
N Sukumar, Curt M. Breneman Kristin P. Bennett, Charles Lawrence, Inna Vitol - Abstract
8:35 2 Integration of biological and chemical information: Faster decisions from linked data and visualizations
Gavin M Fischer- Abstract
9:00 3 The BioPrint® pharmaco-informatics platform: A large profile database for the development of relevant predictive models
Frédérique Barbosa - Abstract
9:25 4 Keeping up with the changing face of Medline and MeSH - 3 keys to improving searches
Soaring Bear - Abstract
9:50   Intermission
10:00 5 Steric and electronic requirements of enzyme reactions
Johann Gasteiger Martin Reitz, Oliver Sacher - Abstract
10:30 6 Linking chemical scaffolds to gene families to help elucidate molecular mechanisms
Chihae Yang Paul E. Blower, Kevin Cross, Glenn Myatt, Wolfgang Sadée, Ying Huang - Abstract
10:55 7 Streamlining drug discovery informatics: Accelerating the flow from gene to structure to pre-clinical candidate
Dean R. Artis - Abstract
11:20 8 Streamlining drug discovery informatics: Accelerating the flow from gene to structure to pre-clinical candidate
Dean R. Artis - Abstract
11:45   Concluding Remarks
12:00   Lunch Break

SUNDAY AFTERNOON

CINF Serves SCHB: Patent Information for Small Chemical Businesses
Anaheim Convention Center 208B
Alan Engel
Cosponsored with BMGT, CHAL, SCHB
1:00   Introductory Remarks
1:05 17 Case study of IP information management at a small pharmaceutical company
Susan Wollowitz - Abstract
1:35 18 Low-income patent management
John Santacruz - Abstract
2:05 19 Minimizing intellectual property cost - maximizing intellectual property return
Gianna Arnold Corinne Marie Pouliquen - Abstract
2:35 20 Patent searching for small chemical businesses
Barbara Hurwitz - Abstract
1:05 21 Information sources for small companies
Sandy Burcham - Abstract
1:30 22 Comparison of free Internet-based intellectual property (IP) tools with contracting IP research to third party information professionals
Michael I. Montembeau Gerri B. Potash - Abstract
11:00 23 Professional tools and services supporting the small to medium enterprise
Rebecca A. Wolff Anthony J. Trippe - Abstract
11:30 24 The Questel-Orbit alternative for chemical information
Elliott Linder, Joseph M Terlizzi - Abstract

MONDAY MORNING

Research Collaboratories, Virtual Laboratories, and Grid Computing
Anaheim Convention Center 208A
Guenter Grethe, Wendy A. Warr, Organizers; Wendy A. Warr, Presiding
8:00 25 Instruments on the Grid: UK national crystallography grid service
Jeremy G. Frey - Abstract
8:30 26 Computational science and engineering online: A web-based grid-computing environment for research and education in computational science and engineering
Thanh N. Truong - Abstract
9:00 27 Grid computing: How applications are finally catching up to the technology
Chris Crafford Seetharamulu Peddaiahgari - Abstract
9:30 28 Virtual screening using grid computing
W Graham Richards - Abstract
10:00 29 OpenMolGRID, a Grid-based large-scale drug design system
Laszlo Urge Ákos Papp, István Bágyi, Géza Ambrus, Ferenc Darvas - Abstract
10:30 30 BioSimGRID: A distributed database for biomolecular simulations
Jonathan W Essex Kaihsu Tai, Stuart Murdock, Muan Hong Ng, Bing Wu, Steve Johnston, Hans Fangohr, Paul Jeffreys, Simon Cox, Mark Sansom - Abstract
11:00 31 Comb-e-Chem: GRID-enabled chemical crystallography and a new opportunity for structural chemistry
Michael B. Hursthouse - Abstract
11:00 32 Semantic Grid computing - the WorldWideMolecularMatrix
Yong Zhang Robert C. Glen, Peter Murray-Rust, Henry S. Rzepa, Joe A Townsend - Abstract
1:00   Lunch Break

MONDAY AFTERNOON

Informatics Challenges in Nanotechnology
Anaheim Convention Center 208B
John R. Rumble Jr., Simon C. McGrother, Organizers; Simon C. McGrother, Presiding
Co-sponsored with COMP, INOR, PRES
    Information not available. See the complete list of abstracts.

MONDAY EVENING

Sci-Mix Poster Session
Anaheim Convention Center Hall A,
Osman F. Güner, Organizer
48 Investigation of molecular chirality in 3D chemical structure databases
Zengjian Hu, William M. Southerland Shaomeng Wang - Abstract
16 Fedora: Federated access to chemical and biological data
Vera Povolna Scott Dixon, David Weininger - Abstract
27 Grid computing: How applications are finally catching up to the technology
Chris Crafford Seetharamulu Peddaiahgari - Abstract
33 Adaptive informatics infrastructure for multi-scale chemical science
James D. Myers Larry Rahn, David Leahy, Carmen M. Pancerella, Gregor von Laszewski, Branko Ruscic, William H. Green Jr. - Abstract
36 Structure-activity relationships for the design of molecules (STARDoM): The development and implementation of grid-enabled, automated predictive QSAR modeling
Alexander Tropsha Scott Oloff, Alexander Golbraikh, Chi-Duen Poon, Terry O'Brien, Michael Blocksome, Rich Dulaney, Madhu Gombar, Virinder Batra - Abstract
37 Development of a personal computing environment for molecular design on Grid
Umpei Nagashima Takeshi Nishikawa, Satoshi Sekiguchi, Sumie Tajima, Toru Yagi, Takeshi Kitayama, Makoto Haraguchi - Abstract
39 Effects of the presence of nanotubes on heat transfer in microfluidics
Nishitha Thummala Dimitrios V Papavassiliou - Abstract
42 A method for estimating the composite solubility vs. pH profile
Michael B. Bolger Christel Bergstrom, Robert Fraczkiewicz, Per Artursson - Abstract
43 A systematic name generator module for Marvin
Gyorgy Pirok Szilveszter Juhos, Ferenc Csizmadia - Abstract
44 Chemical information in Medline/PubMed
Beryl M. Benjers - Abstract
45 Conformational folding process of a small-peptide predicted by using CONFLEX conformation search and GRID technology
Hitoshi Goto Kazuo Ohta, Umpei Nagashima, Yoshihiro Nakajima, Mitsuhisa Sato, Hiroshi Chuman - Abstract
8 Linking bioinformatics to cheminformatics in biological networks
Barbara A. Eckman Julia E. Rice - Abstract
47 Drug discovery using grid technologies and DrugML
Michiaki Hamada, Yuichiro Inagaki Hitoshi Goto, Umpei Nagashima, Shigenori Tanaka, Hiroshi Chuman - Abstract
93 How can generic reactions be specific? Virtual synthesis with "smart" reactions
Gyorgy Pirok Nora Mate, Szilard Dorant, Miklos Vargyas, Ferenc Csizmadia - Abstract
49 Molecular modelling for organic chemists: A chemical informatics problem
Jonathan M Goodman María A. Silva - Abstract
50 Chemical education markup language: An XML namespace for educational chemistry software
Daniel C. Tofan - Abstract
51 Oligopeptide transporter (PepT1) homology model based on lactose permease (LacY)
Michael B. Bolger - Abstract
52 Multi-conformational 3D databases: Quality assessment and pharmacophore search capabilities in MOE
Morten Langgaard Berith Bjornholm, Anne Marie Munk Jorgensen, Klaus Gundertofte - Abstract
53 A combinatorial DFT study of how cisplatin binds to purine bases
Leah Sandvoss Mu-Hyun Baik - Abstract
56 HypoRefine: Automated identification of exclusion volumes in pharmacophore models
Allister J. Maynard Marvin Waldman, Jon Sutter - Abstract
62 Facilitating virtual screening workflows: The PyFlexX/E/S/-Pharm and PyFTrees modules
Sally Ann Hindle Frank Sonnenburg, Marcus Gastreich, Christian Lemmen - Abstract
65 Hit-directed nearest neighbor searching
Veerabahu Shanmugasundaram Gerald M Maggiora - Abstract
81 Strategies for long term archiving of electronic records
Charles S Sodano - Abstract
91 Computational studies on the analysis of organic reactivity
Ingrid M Socorro Jonathan M Goodman, Keith T Taylor - Abstract
46 Combining fingerprints and other descriptors in virtual HTS
Ferenc Csizmadia Zsuzsanna Szabo, Miklos Vargyas, Gyorgy Pirok, M. Koff, M. Steger - Abstract

TUESDAY MORNING

Advances in Pharmacophores and 3D Searching
Anaheim Convention Center 207A
Osman F. Güner, Organizer
8:30 54 Study of selectivity from a pharmacophore perspective
Klaus Gundertofte Berith Bjørnholm, Morten Langgård - Abstract
9:00 55 Successful shape-based virtual screening: The discovery of a potent inhibitor of the type I TGFb receptor kinase (TbRI)
Juswinder Singh Claudio Chuaqui - Abstract
9:30 56 HypoRefine: Automated identification of exclusion volumes in pharmacophore models
Allister J. Maynard Marvin Waldman, Jon Sutter - Abstract
10:00 57 Automatic generation of multiple pharmacophore hypotheses
Valerie J. Gillet Simon Cottrell, Robin Taylor - Abstract
10:30 58 PepT1 substrate transport pharmacophore determinants: Refinement with data from a single consistent functional assay
Terry R Stouch Teresa Faria, Julita Timoszyk - Abstract
11:00 59 Structure and information theory derived pharmacophores as pre- and post-filters for docking
Kenneth E. Lind Erik Evensen, Hans Purkey, Robert McDowell, Erin K. Bradley - Abstract
11:30 60 A new method for pharmacophore identification
Jun Feng S. Stanley Young, Ashish Sanil - Abstract
12:00   Lunch Break

WEDNESDAY MORNING

ELNs, Collaborative Informatics, and Knowledge Management in R&D
Anaheim Convention Center 208A
Rich Lysakowski Jr., Organizer
8:00   Introductory Remarks
8:15 68 Eli Lilly's chemistry-focused approach to an ELN: A tale of two pilot projects
Mike Kopach, Daniel Koch Keith DeVries, Jeffrey Christoffersen, Will Prowse, Chavali Balagopalakrishna - Abstract
8:45 69 ELN development and global deployment for Schering AG
Charles S Sodano - Abstract
9:15 70 ELN perspectives: from the multinational to the startup
Simon Coles - Abstract
9:45 71 GenSys' electronic lab notebook and Collaborative R&D platform: Current status and progress
Prem Mohan - Abstract
10:15 72 Integrated data and knowledge management systems supporting real drug discovery processes: Strategy, implementation, and examples
Trevor Heritage - Abstract
10:45 73 Electronic laboratory notebooks: Lessons learned in three generations of development
Jorge Manrique Chris J. Ruggles - Abstract
11:15 74 Making tea: A human-centered approach to designing a pervasive lab book
Jeremy G. Frey Gareth V. Hughes, Hugo R. Mills, Terry R. Payne, Monica m.c. Schraefel, Graham M. Smith - Abstract
11:45 75 Moving to next-generation informatics for collaborative eR&D
Rich Lysakowski Jr. - Abstract
12:15   Intermission
1:30 76 Electronic Notebooks: An interface component for semantic records systems
James D. Myers Michael Peterson, K Prasad Saripalli, Tara Talbott - Abstract
2:00 77 Capturing chemistry in XML
Joe A Townsend Peter Murray-Rust - Abstract
2:30 78 OpenScienceAlliance and expML - opening the road to data interchange and archiving for Collaborative eR&D for science and technology
Rich Lysakowski Jr. - Abstract
3:00   Panel Discussion

WEDNESDAY AFTERNOON

How Do the Changes in 21-CFR Part 11 Affect You?
Anaheim Convention Center 208A
David A. Evans, Organizer
3:30 79 Building spreadsheet or database software for GLP/GMP applications? Why you care about FDA's new guidance
Jay S. Kunin - Abstract
4:00 80 How the software vendor can assist with compliant-ready products or "Why should you care about structural validation?"
Jay S. Kunin - Abstract
9:00 81 Strategies for long term archiving of electronic records
Charles S Sodano - Abstract

THURSDAY MORNING

Chemical Information Needs for Industrial and Engineering Chemistry
Anaheim Convention Center 208A
Terry Wright, Organizer
co-sponsored with IEC
8:00 82 Information sources for chemical engineering students
Ann D. Bolek - Abstract
8:30 83 Using chemical reaction, supplier, and literature information to meet your process and engineering chemistry needs
Eva M. Hedrick Robert C. Dana, Linda S. Toler- Abstract
9:00 84 Impact of quantity and quality of critical property data on model reliability: Essential information for process simulation applications
Xinjian Yan Qian Dong, Michael Frenkel - Abstract
9:30 85 Chemical and industrial engineering information in uniquely focused petrochemical databases
John Hack - Abstract
10:00 86 Discovering hidden value in physicochemical property databases
Qian Dong Xinjian Yan, Michael Frenkel - Abstract
10:30 87 Thermochemical database for industrial high-temperature applications
Mark D. Allendorf Ida M. B. Nielsen, Michelle L. Medlin, Theodore M. Besmann, Carl F. Melius - Abstract
11:00 88 Infotherm: The new thermodynamics database on the web
Jost T. Bohlen - Abstract
11:30 89 Chemical patent information needs in industrial and engineering chemistry
Donald Walter - Abstract

THURSDAY AFTERNOON

General Papers
Anaheim Convention Center 208A
Osman F. Güner, Organizer
1:00 90 CAS environment for environmental information
Jan Williams - Abstract
1:30 91 Computational studies on the analysis of organic reactivity
Ingrid M Socorro Jonathan M Goodman, Keith T Taylor - Abstract
2:00 92 Polar surface area - problems and opportunities
James A. Platts Robert A. Saunders - Abstract
2:30 93 How can generic reactions be specific? Virtual synthesis with "smart" reactions
Gyorgy Pirok Nora Mate, Szilard Dorant, Miklos Vargyas, Ferenc Csizmadia - Abstract
3:00 94 Recursive Partitioning, models and statistics: What can we extract from categorical data?
Sean E O'Brien Marcel J. de Groot - Abstract
3:30 95 Research patterns in the Earth System Science Department: An interdisciplinary geoscience program at the University of California, Irvine
April M. Love - Abstract
4:00 96 Pharmaceutical decision making using LeadDecisionTM
Barry J. Wythoff - Abstract
4:30 97 New ways to integrate data and information
Carl S. Ewig - Abstract

 

 

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