#231 - Technical Sessions

ACS National Meeting
March 26-30, 2006
Atlanta, GA

SUNDAY MORNING

Session A

Social Software and Chemical Information
Georgia World Congress Center B302
Erja Kajosalo and Andrea Twiss-Brooks, Organizers
co-sponsored CHED
All speakers in this session have graciously consented to be recorded. As an experiment in providing broader access to National Meeting programs by the Chemical Information community, both the slides (PPT, PDF) and the audio (MP3) from the presentations are provided. Acrobat Reader (PDF) or MS PowerPoint (PPT) is required to view the slides, and an MP3 player (QuickTime or iTunes) to listen to the audio.
8:00   Introductory Remarks
8:05 1 Social software: What, why, and how?
Beth Thomsett-Scott - Abstract
PDF - PPT - MP3
8:30 2 Weaving the Web 2.0: RSS and the future of chemical/science information
Teri M. Vogel- Abstract
PDF - PPT - MP3
8:55 3 Innovative methods of course delivery in Chemical Informatics and Chemistry
Brian Maurice Lynch Lai Im Lancaster - Abstract
PDF - PPT - MP3
9:20 4 Open access and blogging: How academic research is transforming
Barbara A Greenman - Abstract
PDF - PPT - MP3
9:45 5 On the go with CHM 125, ECON 210, PHYS 218, and BIOL 205: Coursecasting at a large research university
Jeremy R Garritano David B. Eisert - Abstract
PDF - PPT - MP3
10:10 6 Blog applications in the classroom and beyond
Randy Reichardt - Abstract
PDF - PPT - MP3
10:35 7 Wikipedia: Social revolution or information disaster?
Martin A. Walker - Abstract
PDF - PPT - MP3
11:00 8 A case study: ACS BIOT web seminars
Jonathan L. Coffman - Abstract
PDF - PPT - MP3

SUNDAY MORNING

Session B

Careers in Chemical Information
Georgia World Congress Center B303
Philip Barnett, Randall K. Ward, Organizers
co-sponsored YCC
8:30 9 Chemist-librarian: The best of both worlds
F. Bartow Culp - Abstract
PDF - PPT
8:55 10 Carcinogen, mutagen, teratogen, oh my: How I started a career in chemical information
Mary Talmadge-Grebenar - Abstract
PDF - PPT
9:20 11 Designing a postgraduate course on Cheminformatics
Patrick Joseph O'Malley - Abstract
9:45 12 Continuing education for Biology and Life Science librarians in the post-genomic era: You can teach an old dog new tricks
Frederick W Stoss - Abstract
PDF - PPT
10:10 13 Career choices in intellectual property
Pamela J. Scott - Abstract
PDF - PPT
10:35 14 The role of chemists in the FDA drug approval process
M. Scott Furness - Abstract
PDF - PPT
11:00 15 Eight hundred words by noon today, plus photos: Science writing for fun and profit
Nancy McGuire - Abstract
PDF - PPT
11:25 16 Computational chemistry career opportunities
J. Phillip Bowen - Abstract

SUNDAY AFTERNOON

Session A

The Nuts and Bolts of Scholarly Publishing
Georgia World Congress Center B302
Joseph E. Yurvati, David P Martinsen, Organizers; Sean Abell, Presiding
co-sponsored with YCC
2:00 17 One view of writing a scientific paper
George M. Whitesides - Abstract
2:30 18 Review process for the scientific paper: The journal editor's viewpoint
Willis B. Wheeler Heijia L Wheeler - Abstract
3:00 19 An editor's perspective on scholarly publishing: What to do, and not to do, as an author
Leonard V. Interrante - Abstract
3:30 20 Post- peer-review journal production: Transforming a manuscript for publication
Joseph E. Yurvati Terri K. Lewandowski, Anne C. O'Melia - Abstract
4:00 21 The Web of publishing
Evelyn Jabri, Sarah Tegen - Abstract

SUNDAY AFTERNOON

Session B

Meaningful Employment: What is Career Development and Mentoring in Chemical Information?
Georgia World Congress Center B303
Pamela J. Scott, Organizer
2:00   Introductory Remarks
2:10 22 On-line mentoring with the WCC
Jacqueline A. Erickson - Abstract
2:40 23 Mentoring in academia
Song Yu - Abstract
3:10 24 Enhancing the association through mentorship
Leah Solla - Abstract
11:05 25 The role of a mentoring program in the patent information science profession
Valerie A. Vaillancourt, Donna Kaye Wilson - Abstract

MONDAY

Session A

ThermoML: Purpose, Structure, and Applications
Georgia World Congress Center B303
Michael Frenkel, Organizer
9:00   Introductory Remarks
9:10 31 ThermoML: New IUPAC standard for thermodynamic data storage and exchange
Robert D. Chirico Michael Frenkel, Vladimir V. Diky, Qian Dong, Kenneth N Marsh, John H. Dymond, William A. Wakeham, Stephen E. Stein, Erich Koenigsberger, Anthony R. H. Goodwin - Abstract
9:40 32 Software infrastructure for ThermoML-based data exchange process: Guided data capture
Vladimir Diky - Abstract
10:05 33 The conundrum of the scientific endeavor: ThermoML - a start
Kenneth N Marsh - Abstract
10:35 34 Elsevier and NIST-TRC: How scientific journals are enhanced through a ThermoML linking agreement
Michiel S. Thijssen - Abstract
11:05 35 Building ThermoML based bridges between thermophysical property packages and engineering applications: ThermoData Engine
Chris D. Muzny - Abstract
11:30 36 Process informatics model (PrIMe): A customer for ThermoML
Michael Frenklach Andrew Packard, Zoran M. Djurisic, David M. Golden, Craig T. Bowman, William H. Green Jr., Gregory J. McRae, Thomas C. Allison, Gregory J. Rosasco, Michael J. Pilling - Abstract
12:00   Lunch Break
1:30 40 The design and implementation of IUPAC ionic liquids database
Qian Dong - Abstract
2:00 41 Infotherm: A thermophysical XML-database of mixtures and pure compounds in ThermoML-format
Martin Schmidt - Abstract
2:30 42 Thermo ML and thermodynamic calculations using VMGSim and VMGThermo
Marco Satyro - Abstract
3:00 43 ThermoML and the PPDS thermophysical properties calculation software suite
Andrew I. Johns Alan C. Scott - Abstract
3:30   Intermission
4:30   Open Meeting. Committees on Publications and Chemical Abstracts Service

MONDAY

Session B

DeNovo Design and Synthetic Accessibility
Georgia World Congress Center B302
Johann Gasteiger, Organizer
9:00 26 Structure and reaction based evaluation of synthetic accessibility
Johann Gasteiger Thomas Seidel, Krisztina Boda, Achim Herwig, Oliver Sacher - Abstract
9:30 27 Algorithms and cancer drugs: In silico design of S100B ligands to block p53 binding
John L. Whitlow Yumin Li - Abstract
10:00 28 Closing the loop: From high-throughput screening to synthesis of novel protein displacers
N. Sukumar Curt M Breneman, Steven M. Cramer, James A. Moore, Kristin P. Bennett, Mark J. Embrechts, Min Li, Jia Liu, Long Han - Abstract
10:30 29 DeNovo design tools for the generation of synthetically accessible ligands
A. Peter Johnson Krisztina Boda, Shane Weaver, Aniko Valko, Vilmos Valko - Abstract
11:00 30 FlexNovo: Structure-based searching in large fragment spaces
Jörg Degen Matthias Rarey - Abstract
11:30   Lunch Break
2:00 37 Concepts in receptor optimization: Targeting the peptide RGD
Wei Chen Chia en Chang, Michael K. Gilson - Abstract
2:30 38 Generating and searching > 10E20 synthetically accessible structures
Richard D. Cramer Farhad Soltanshahi, Robert Jilek, Brian CampbellAbstract
39 ROBIA: Computational assessment of synthetic procedures
Jonathan M Goodman Ingrid M Socorro - Abstract

MONDAY EVENING

Sci-Mix Poster Session
Georgia World Congress Center Ex. Hall B4
Terry Wright, Presiding
8:00pm 3 Innovative methods of course delivery in Chemical Informatics and Chemistry
Brian Maurice Lynch Lai Im Lancaster - Abstract
27 Algorithms and cancer drugs: In silico design of S100B ligands to block p53 binding
John L. Whitlow Yumin Li - Abstract
44 An integrated Alzheimer's Disease information system
Huijun Wang David Wild - Abstract
45 An intelligent system for mining and integrating diverse chemical information and chemoinformatics tools
Xiao Dong David Wild - Abstract
46 Classification of enzyme reaction mechanisms
Noel M. O'Boyle Gemma L. Holliday, Daniel E. Almonacid, Peter Murray-Rust, John B. O. Mitchell, Janet M Thornton - Abstract
47 No one size fits all: Different pocket sizes for different mutants of HIV-PI: QSAR as a cheminformatics approach
Barun Bhhatarai Rajni Garg - Abstract
48 Novel similarity measure for comparison of spectra
Lorant Bodis Alfred Ross, Ernö Pretsch - Abstract
49 Pharmacophore-based molecular docking: A validation study
David C. Thompson Iain J. McFadyen, Natasja Brooijmans, Diane Joseph-McCarthy - Abstract
50 QCLDB II: Quantum Chemistry Literature Data Base II
Umpei Nagashima Nobuaki Koga, Masahiko Hada, Kenro Hashimoto, Haruo Hosoya, Toshio Matsushita, Hidenori Matsuzawa, Shinkoh Nanbu, Keiko Takano, Shinichi Yamabe - Abstract
51 Salt-Bridges are important for the HLA recognition with the KIR2DL receptors revealed by molecular modeling studies
Sivanesan Dakshanamurthy - Abstract
52 Similarity calculation for anti-HIV drugs based on spanning tree matching algorithm
Zhong Li Kayvan Najarian - Abstract
71 Identification of novel ACE2 inhibitors by structure-based pharmacophore modeling and virtual screening
Monika Rella Richard M. Jackson - Abstract
96 SemDrug: Application of semantic relationship discovery to expedite lead identification
Vasudevan Chandrasekaran Karthik Gomadam, Amit P Sheth, J. Phillip Bowen - Abstract

TUESDAY

Session A

XML in Chemistry
Georgia World Congress Center B302
S. Heller, Terry Wright, David P Martinsen, Organizers; David P Martinsen, Presiding
8:30 53 Computational Chemistry in XML
Peter Murray-Rust Henry S. Rzepa, Joe A Townsend, Dan Wilson - Abstract
9:00 54 AnIML: A new XML-based standard format for analytical data
Maren Fiege - Abstract
9:30 55 Chemistry publications in CML
Peter T. Corbett Peter Murray-Rust, Nick E Day, Joe A Townsend, Henry S. Rzepa - Abstract
10:00 56 Ensuring the interoperability of the Analytical Information Markup Language (AnIML)
Alexander Roth Ronny Jopp, Peter J. Linstrom, Gary W. Kramer - Abstract
10:30 57 Incorporating Units Markup Language (UnitsML) into AnIML (Analytical Information Markup Language)
Ronny Jopp Alexander Roth, Peter J. Linstrom, Gary W. Kramer - Abstract
11:00 58 Integration of the Chemical XML standard in Laboratory Content Management Systems
Michael Burke - Abstract
11:30   Lunch Break
2:00 64 Use of XML for analytical instrument control
Alex Mutin - Abstract
2:30 65 XML for comprehensive 2-D gas chromatography
Stephen E. Reichenbach Arvind Visvanathan, Qingping Tao, Mengke Li, Shilpa Deshpande, Xue Tian - Abstract
3:00 66 Integrative analytics and data harmonization in TOPCOMBI
Francois Gilardoni David Farrusseng - Abstract
3:30 67 XML for quantum chemistry program input
Gary S. Kedziora Scott R. Brozell, Eric A Stahlberg - Abstract

TUESDAY

Session B

Advances in Pharmacophores and 3-D Screening
Georgia World Congress Center B303
Osman F. Güner, Organizer
9:00 59 Feature-map vectors: A new family of informative and interpretable descriptors for drug discovery
Gregory A. Landrum Julie E. Penzotti, Santosh Putta - Abstract
9:30 60 Molecular fields point the way to a new paradigm in molecular modeling
Mark D. Mackey - Abstract
10:00 61 Scalable partitioning and exploration of chemical spaces using geometric hashing
Rajarshi Guha Debojyoti Dutta, Peter C. Jurs, Ting Chen - Abstract
10:30 62 Generation of multiple pharmacophore hypotheses using a multiobjective optimization algorithm
Valerie J. Gillet Simon Cottrell, Robin Taylor - Abstract
11:00 63 Efficient overlay of molecular 3-D pharmacophores
Gerhard Wolber Alois A. Dornhofer - Abstract
11:30   Lunch Break
2:00 68 A marriage made in torsional space: Using GALAHAD models to drive pharmacophore multiplet searches
Robert D. Clark Jennifer Shepphird, Essam Metwally - Abstract
2:30 69 Feature-based pharmacophores as a tool for activity profiling: Application examples
Thierry Langer - Abstract
3:00 70 Bridging the gap between two pockets by virtual screening
Holger Claußen Markus Lilienthal, Christian Lemmen - Abstract
3:30 71 Identification of novel ACE2 inhibitors by structure-based pharmacophore modeling and virtual screening
Monika Rella Richard M. Jackson - Abstract
4:00 72 Applying computational pharmacophore models and in vitro approaches to rapidly identify novel P-glycoprotein ligands
Cheng Chang Praveen Bahadduri, Peter Swaan, Sean Ekins - Abstract
4:30 73 Combined receptor-ligand pharmacophore method for screening ligands binding to G protein coupled receptors
Sandhya Kortagere William J. Welsh - Abstract

WEDNESDAY

Session A

Advances in Reaction Informatics – New Tools and Technologies to Improve Synthesis Planning
Georgia World Congress Center B302
Terry Wright, Organizer
9:00 74 Comprehensive synthesis planning using multiple reaction search algorithms
Valentina Eigner-Pitto Josef Eiblmaier, Hans Kraut, Heinz Saller, Peter Loew, Guenter Grethe - Abstract
9:30 75 An integrated approach to synthesis planning and design: Linking in-house/commercial reaction and sourcing data, exploiting retrosynthetic scheme tools
Terry Wright Keith T. Taylor - Abstract
10:00 76 Reaction databases: The contents and focus
Marudai Balasubramanian - Abstract
10:30 77 Total synthesis sketches generated from Notebook entries
Willi Sieber - Abstract
11:00 78 Genome-scale classification of metabolic reactions without assignment of reaction centers
Joao Aires-de-Sousa Diogo A. R. S. Latino - Abstract
11:30   Lunch Break
1:30 85 Useful tools for synthesis planning from the Syngen Program
James B. Hendrickson - Abstract
2:00 86 Highly efficient process for chemistry development of parallel synthesis
Ying Zhang Jean E. Patterson, Andrew Smellie, Libing Yu - Abstract
2:30 87 Grid computing architecture: A roadmap
Henri B. Tuthill - Abstract
3:00 88 Synthesize this! Using SciFinder as an essential tool for mining the world's synthetic literature
Kurt Zielenbach Eva M. Hedrick, Damon Ridley, Roger Schenk, Rebecca A. Wolff - Abstract

WEDNESDAY

Session B

Science Reporting to the Public: Science and the Media
Georgia World Congress Center B303
C. Huber, Organizer
9:00 79 Ethics, media, and climate change
DH. Gottlieb - Abstract
9:30 80 Genesis of a science story: From idea to the printed page
Amanda Yarnell - Abstract
10:00 81 Talking to reporters 101
Patricia Thomas - Abstract
10:30 82 The deterioration of popular science reporting: Biases resulting from public, commercial and political pressure combined with our growing national science illiteracy
Lloyd A. Davidson - Abstract
11:00 83 Dealing with acute hazardous chemical releases
James Holler - Abstract
11:30 84 Dependence of various skin diseases on environmental pollution
Shavkat T Khakimov - Abstract

THURSDAY

General Papers
Georgia World Congress Center B303
Terry Wright, Organizer
9:00 99 A road map for second generation tools for early ADMET prediction
Jacques R. Chretien Nadege Piclin, Marco Pintore - Abstract
9:20 90 Paper Withdrawn
9:20 91 In silico prediction of mutagenicity using molecular maps of atom-level properties (MOLMAPs) and empirical physicochemical descriptors
Joao Aires-de-Sousa Qing-You Zhang - Abstract
9:40 92 Refinement of metabolic logic for biodegradation pathway prediction
Yogesh R Kale Lynda BM. Ellis, Lawrence P. Wackett - Abstract
10:00   Break
1:30 93 2-D Structure depiction
Alex M. Clark Paul Labute - Abstract
2:00 94 Estimating 1H NMR coupling constants with ANN models for chemical shifts: Spectra simulation in the SPINUS system
Joao Aires-de-Sousa Yuri Binev - Abstract
2:30 95 Future of electronic reference books in the chemical information industry William A. Woishnis
William A. Woishnis - Abstract
11:30 96 SemDrug: Application of semantic relationship discovery to expedite lead identification
Vasudevan Chandrasekaran Karthik Gomadam, Amit P Sheth, J. Phillip Bowen - Abstract

 

 

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