#232 - Technical Sessions

ACS National Meeting
September 10-14, 2006
San Francisco, CA

SUNDAY MORNING

Session A

Cyberinfrastructure in Chemistry, Information and Education: New Emerging Technologies
Moscone Convention Center - 122
Guenter Grethe, Organizer & Presiding
8:25   Introductory Remarks
8:30 1 PubChem: An information resource linking chemistry and biology
Evan Bolton - Abstract - PDF
9:00 2 Mining chemical information from the literature: Finding the right stuff
Debra L. Banville- Abstract - PPT
9:30 3 Creating a virtual large research infrastruktur
René Deplanque - Abstract - PPT
10:00 4 SemanticEye: A semantic Web application to rationalise and enhance chemical electronic publishing
Omer Casher Henry S. Rzepa - Abstract
10:30 5 CombeChem - Semantic support for the chemical information lifecycle
Jeremy G Frey - Abstract - PDF
11:00 6 Technical and social aspects of collaboratively developed information systems
Christoph Steinbeck - Abstract - PDF
11:30 7 Growth of e-Chemistry
Peter Murray-Rust - Abstract
12:00   Lunch Break
1:30 13 CHEMGAROO: A chemistry educational system
Jost T. Bohlen - Abstract - PPT
2:00 14 Guaranteed high-interest withdrawals: Creating a dynamic and usable chemical information instruction digital depository
F. Bartow Culp Grace A. Baysinger, Susan Cardinal - Abstract - PPT
2:30 15 New information services in Germany: GetInfo and vascoda
Irina Sens - Abstract - PPT
3:00 16 Impact of cyberinfrastructure on large research libraries
Grace Baysinger - Abstract - PPT

SUNDAY MORNING

Session B

Advances in Virtual High-Throughput Screening
Moscone Convention Center - 125
Osman F. Güner, Organizer & Presiding
co-sponsored COMP & MEDI
9:00 8 Bayesian modeling in Pipeline PilotTM: Application to structural analysis of CDK2 inhibitors
Shikha Varma-O’Brien David Rogers - Abstract
9:30 9 Virtual Ligand Screening with eHiTS
David Reid Zsolt Zsoldos, Aniko Simon, Bashir S. Sadjad, A Peter Johnson - Abstract
10:00 10 Advanced HTS data mining using web service workflows
David Wild Gary Wiggins, Xiao Dong, Huijun Wang, Marlon Pierce, Jang H Lee, geoffrey fox - Abstract
10:30 11 Similarity searching in large virtual chemistry spaces derived from synthetically accessible combinatorial libraries
Markus Boehm Gregory A. Bakken, Alan M. Mathiowetz - Abstract
11:00 12 Increasing the speed and accuracy of the virtual screening process
Pascal Bonnet Eric Arnoult, Christophe Meyer - Abstract
  Lunch Break
1:30 17 New tools for virtual high-throughput screening
N. Sukumar Curt M. Breneman, C. Matthew Sundling - Abstract
2:00 18 Consensus descriptor-subset selection for ensemble QSAR models
Debojyoti Dutta Rajarshi Guha, Peter C. Jurs, Ting Chen - Abstract
2:30 19 Neighbor voting: A method to improve confidence in docking poses
Santosh Putta Paul Beroza, Komath Damodaran, Thomas Macke - Abstract
3:00 20 Using physicochemical parameter models to screen for bioavailability and drug plasma concentration
Pranas Japertas Alanas Petrauskas, Remigijus Didziapetris - Abstract
3:30 21 Probabilistic pharmacophore matching
Boris Klebansky - Abstract
4:00 22 Using physicochemical parameter models to screen for bioavailability and drug plasma concentration
Kristian Birchall Gavin Harper, Valerie J. Gillet, Stephen Pickett - Abstract

MONDAY

Session A

Challenges in Structure Searching
Moscone Convention Center - 122
Jan Williams, Organizer & Presiding
8:00 23 Structure Searching Concepts at Chemical Abstract Service: Past, Present, and Future (?)
W. Fisanick Karen Lucas, Tommy Ebe - Abstract
8:30 24 Weaving tools and techniques to create a tapestry of substance-oriented information from CAS
Linda S. Toler Kathleen D. Schmidt - Abstract
9:00 25 Combining text and structural search in the chemical literature
John G. Cleary Nicholas T. Goncharoff - Abstract
9:30 26 Compound Selection and Library Analysis at Bayer Healthcare AG
Jens Schamberger - Abstract
10:00   Intermission
10:15 27 Substructure searching of Markush structures and its uses
John M. Barnard Anthony P. F. Cook, Geoff M. Downs, Annette von Scholley-Pfab, Daniel G. Thomas, P. Matthew Wright, Jimmy Chung, Gavin Harper, Stephen Pickett - Abstract
10:45 28 A new look at the Merged Markush Service
Joseph M. Terlizzi - Abstract
11:15 29 Towards Markush: First steps to turn a chemistry database engine into a Markush device
Szabolcs Csepregi Nóra Máté, Szilárd Dóránt, Andras Volford, György Pirok, Ferenc Csizmadia - Abstract
  Lunch Break
1:00 37 Think like a database: Substructure searching in the classroom
Judith N. Currano - Abstract
1:30 38 Comparison of structure searching between SciFinder Scholar and MDL CrossFire Commander
Bing WangAbstract
2:00 39 Advantages of multi-file chemical structure searching
Bob Stewart - Abstract
2:30 40 Multi-host, multi-file chemical structure patent searching
Donald Walter - Abstract
3:00 41 Advances in chemical reaction searching
Jim Nourse William Lingran Chen, Bradley D. Christie, David L. Grier, Burton A. Leland - Abstract
3:30 42 Rapid structure lookup and distributed substructure searches in very large databases
Marc C. Nicklaus Markus Sitzmann, Igor V. Filippov, Wolf-Dietrich Ihlenfeldt - Abstract
4:00   Intermission
4:30   Open Meeting: CINF Division
5:00   Intermission
5:30   Open Meeting: Committees on Publications and Chemical Abstracts Service

MONDAY MORNING

Session B

Library Watch: New Hot Areas in Chemistry
Moscone Convention Center - 125
Leah R. Solla, Andrea B. Twiss-Brooka, Organizera
8:30   Introductory Remarks
8:35 30 Catalyzing sustainability: Emerging fields in green chemistry
Kathryn E. Parent Jennifer L. Young, Julie B. Manley, Paul T. Anastas - Abstract - PDF - PPT
9:05 31 Soft Matter: Where hard science gets soft and squishy
Carol Stanier - Abstract - PDF - PPT
9:35 32 Brief introduction to materials science for the information professional
Meghan Lafferty - Abstract - PDF - PPT
10:05 33 Trends in Chinese chemical research
DingFei Lui Song Yu, Dani Xu - Abstract - PDF - PPT
10:35 34 Is it chemistry or biology – or both?
Sarah Thomas - Abstract - PDF - PPT
11:05 35 Bioinformatics: an instructional opportunity for academic science and engineering libraries
Erja Kajosalo - Abstract - PDF - PPT"
11:35 36 The art and science of information dissemination
Sarah Tegen Adam Chesler - Abstract - PDF - PPT"

MONDAY AFTERNOON

Session B

Entepreneurship in Chemical Informatics
Moscone Convention Center - 125
Alan Engel, Terry Wright, Organizers & Presiding
co-sponsored SCHB
1:30 43 Produce, purchase, or partner? An informatics business development case study
Gregory M. Banik Kevin Scully - Abstract
2:00 44 Strategic analysis of discovery research informatics in the pharmaceutical Industry
Richard Kho Hugo O. Villar - Abstract
2:30 45 Nothing ventured, nothing gained
Wendy A Warr - Abstract
3:00 46 Freedom to use and barriers to entry for the informatics entrepreneur
Gianna Arnold - Abstract
3:30 47 Crossing the Pacific: Relocating a small patent information business
Alan Engel - Abstract
4:00 48 Time for a global patent database
Gregory Aharonian - Abstract

MONDAY EVENING

Sci-Mix Poster Session
Moscone Convention Center - Hall D
8:00pm 60 Optimizing CoMFA setttings
Shane D. Peterson Wesley Schaal, Torbjörn Lundstedt, Anders Karlén - Abstract
50 A procedure for modeling induced fit effects in receptor-ligand complexes
Florian Raubacher - Abstract
51 Addressing the speed/accuracy dilemma of the virtual screening process
Christophe Meyer Pascal Bonnet, Eric Arnoult - Abstract
52 eHiTS_Score: A new statistically derived empirical scoring function
Darryl Reid Zsolt Zsoldos, Aniko Simon, Bashir S. Sadjad, A Peter Johnson - Abstract
53 Fragmental QSAR model for the prediction of AMES genotoxicity
Kiril Lanevskij Pranas Japertas, Remigijus Didziapetris, Alanas Petrauskas - Abstract
54 Identification of unique and redundant scaffolds in chemical databases
Mark R. Hansen Jason Hodges - Abstract
55 In silico technology for identification of potentially toxic compounds in drug discovery
Alanas Petrauskas Pranas Japertas, Remigijus Didziapetris - Abstract
56 Maximum common substructure search in focused set profiling and in library analysis
Ferenc Csizmadia Miklos Vargyas, Szabolcs Csepregi, Peter Vadasz - Abstract
57 Mechanistic, ionization-specific model of human intestinal absorption
Pranas Japertas Alanas Petrauskas, Remigijus Didziapetris - Abstract
49 MDL® CMC database used to a seek SARS cure
Pieder Caduff Hualiang Jiang - Abstract
59 Normalizing ionic resonance structures
Markus Sitzmann Wolf-Dietrich Ihlenfeldt, Marc C. Nicklaus - Abstract
70 ZINC: Molecular representation is important for virtual screening
John J Irwin Brian K. Shoichet - Abstract
61 Prediction of hERG liability using a novel approach
Max Leong - Abstract
62 Predictive data mining system to build models based on customized training sets and adding knowledge
Guangyu Sun Chihae Yang, Kevin P. Cross, Jared Archer - Abstract
63 Quantitative structure and activity relationships study on the Ah receptor binding affinities of polybrominated diphenyl ethers using a support vector machine
Gang Zheng Man Xiao, Xiaohua Lu - Abstract
64 Quantum mechanical energy-based screening of combinatorially generated library of tautomers
Maciej Haranczyk Maciej Gutowski - Abstract
65 R-NN curves: A method for diversity analysis and cluster identification
Rajarshi Guha Debojyoti Dutta, Peter C. Jurs, Ting Chen - Abstract
66 Sources of information on chemical industry statistics for chemical engineering students
Bing Wang - Abstract
67 Standardizer: Molecular cosmetics for cheminformatics
Ferenc Csizmadia György Pirok, Nóra Máté, István Cseh, Szilárd Dóránt, Péter Kovács, Szabolcs Csepregi - Abstract
68 Studying the effects of individual interaction energies in a variety of protein-ligand complexes
Sally Mardikian Valerie J. Gillet, Richard M. Jackson, David R. Westhead - Abstract
69 Understanding stereoselectivity: Molecular modeling to inform organic synthesis
Robert S. Paton Jonathan M. Goodman - Abstract
58 Multivariate analysis of pyranone based HIV protease inhibitors: Cheminformatics approach
Barun Bhhatarai Rajni Garg - Abstract

TUESDAY

Herman Skolnik Award Symposium
Moscone Convention Center - 122
Hugo Kubinyi, Organizer; Osman F. Güner, Presiding
8:30 71 Do MedChem rules stand up to validation?
Yvonne C. Martin - Abstract
8:55 72 Exploiting QSAR models for effective lead optimization
Richard A. Lewis - Abstract
9:20 73 The more things change, the more they stay the same: Issues in data analysis from QSAR to HTS
David Rogers - Abstract
9:45   Intermission
10:00 74 What's a drug designer to do?
Robert D. Clark - Abstract
10:25 75 Identifying the optimal energy window in pharmacophore discovery
John H. van Drie - Abstract
10:50 76 High strain energies of bound ligands: What is going on?
Paul Labute - Abstract
11:15 77 "Fuzzy" pharmacophores for virtual screening and library design
Gisbert Schneider - Abstract
  Break for lunch
2:00 78 Structure-based 3D pharmacophores as a tool for efficient virtual screening
Gerhard Wolber - Abstract
2:25 79 Recent advances in molecular docking
Christian Lemmen, Holger Claußen, Marcus Gastreich - Abstract
2:50 80 Understanding decoys and hits in molecular docking
Brian K. Shoichet - Abstract
3:15   Intermission
3:30 81 Modeling chemical reactions in drug design
Johann Gasteiger - Abstract
3:55 82 Oncology: Targeting the Hedgehog Signaling Pathway with small molecules
Alex S. Kiselyov Sergey Tkachenko, Sergei Malarchuk, Ilya Okun - Abstract
4:20 83 Design and synthesis of tailor-made compound libraries via a knowledge-based approach: A case study
Wibke E. Diederich Christof Gerlach, Andreas Blum, Jark Boettcher, Sascha Brass, Torsten Luksch, Gerhard Klebe - Abstract
4:45   Intermission
5:00 84 Herman Skolnik Award Lecture: Why models fail
Hugo Kubinyi - Abstract
5:25   Intermission

WEDNESDAY

Session B

Rediscovery of Older Information
Moscone Convention Center - 122
C. Huber, Jan Williams, Organizers
9:00 85 The past illuminates the future
Philip Abrahams - Abstract - PDF - PPT - MP3
9:30 86 Cooperation between Canadian university chemistry departments, the Chemical Institute of Canada, and publisher: Archiving the Canadian Journal of Chemistry, issues 1951 through 1997
Brian Maurice Lynch Lai Im Lancaster - Abstract - PDF - PPT - MP3"
10:00 87 A remembrance (and retrieval) of information past: Finding older information in CAS databases
Jan Williams Ida L. Copenhaver - Abstract - PDF - PPT - MP3
10:30 88 Backfile journals and indexes: Impact and issues for researchers and research institutions
Gary Ives - Abstract - PDF - PPT - MP3
11:00 89 An analysis of citations in scientific and patent literature to historical research from the first half of the 20th century and the relationship to the accessibility of these works on electronic archives
Simon M Pratt, Robert A Stembridge - Abstract - PDF - PPT - MP3
Break for lunch
2:00 97 Effects of electronic indexes and journals on citation patterns in chemical information
Beth Thomsett-Scott - Abstract - PDF - PPT - MP3
2:30 98 If you build it, will they come? Experience with journal backfiles at HighWire Press
Helen Barsky Atkins - Abstract - PDF - PPT
3:00 99 Looking back, moving forward: Examining the impact of digitizing the ACS archive
Valerie J. GilDavid P Martinsen Adam Chesler - Abstract - PDF - PPT - MP3
3:30 100 Recent advances in the phlogiston theory: Mining the *really* old literature
F. Bartow Culp - Abstract - PDF - PPT - MP3
4:00 101 Reviving analytical data of the past with open submission databases and text mining tools
Christoph Steinbeck Sam Adams, Stefan Kuhn, Peter Murray-Rust, Joe A Townsend, Christopher A. Waudby - Abstract - PDF - PPT - MP3

WEDNESDAY MORNING

Session A

Materials Informatics
Moscone Convention Center - 125,
Laurel A. Harmon, Mitchell A. Miller, Organizers
8:30 90 Cell-Surface Informatics (CSI): A platform for quantifying effects of biomaterial surface features on cells
J. Carson Meredith Jing Su - Abstract
9:00 91 Evolving an informatics environment for materials discovery and research
Charles P. McGonegal Joseph F. Schaaf, J. W. Adriaan Sachtler - Abstract
9:30 92 High-throughput sensor-based solvent-resistance mapping of copolymers and determination of quantitative structure-property relationships
Radislav A. Potyrailo Ronald J. Wroczynski - Abstract
10:00 93 Informatics for a high-throughput liquid formulations workflow
Dave Rothman Tom Boomgaard, Bruce Wilson, Mary Beth Seasholtz - Abstract
10:30 94 Using integrative analytics for on-line optimization of catalyst libraries
Francois Gilardoni David Farrusseng - Abstract
11:00 95 Materials informatics for materials chemistry
Krishna Rajan - Abstract
11:30 96 Experimental strategies for combinatorial and high throughput materials development
James N. Cawse - Abstract

WEDNESDAY AFTERNOON

Session A

Chemical Information and Organic Chemistry: The Road Ahead
Moscone Convention Center - 125
Martin G. Hicks, Guenter Grethe, Organizers; Guenter Grethe, Presiding
1:10   Introductory Remarks
1:15 102 Chemical ontologies: Towards automated data mining and knowledge generation on chemical compounds
Lutz Weber - Abstract
1:40 103 Open-standards based IT integration in Life Science research: From present to future
Carsten Stauffer Frank N. Penkert, Karsten Tittmann, Heinz Rakel - Abstract
2:05 104 Classification of organic and bio-organic reactions with MOLMAP physicochemical descriptors
Joao Aires-de-Sousa Sunil Gupta, Diogo A. R. S. Latino, Qing-You Zhang - Abstract
2:30 105 Following the road step by step: A new reaction database-driven tool for stepwise retrosynthetic analysis
Christof H. Schwab Bruno Bienfait, Johann Gasteiger - Abstract
2:55 106 Introducing Route Designer v1.0
A Peter Johnson Zsolt Zsoldos, Aniko Simon, Darryl Reid, James Law, Yang Liu, Sing Yoong Khew, Howard Y. Ando - Abstract
3:20 107 Organic chemistry in the ChemgaPedia encyclopaedia: Useful visualization tools for e-teaching and e-learning
Torsten Winkler Rainer Herges - Abstract
3:45 108 Libraries and librarians: Supporting chemists with information
Andrea Twiss-Brooks - Abstract
4:10 109 Chemical information instruction and support at ETH Zürich: Concept, realization, and trends
Martin P. Braendle Engelbert Zass, Blanka Cartier, Arun Kumar - Abstract
4:35 110 Beilstein Chemical Toolkit (BCT): A flexible framework for handling chemical structure drawing
Jochen Zügge - Abstract

THURSDAY

General Papers
Moscone Convention Center - 122
Terry Wright, Organizer
8:30 111 2D and 3D Visualization of pharmacophoric ligand-receptor interaction
Fabian Bendix Philipp Adaktylos, Gerhard Wolber, Thierry Langer - Abstract
8:55 112 Designed visualizations for enabling medicinal chemistry
Barry J. Wythoff - Abstract
9:20 113 A novel interactive tool for multidimensional biological data analysis
Zhaowen Luo Xuliang Jiang - Abstract - PPT
9:45 114 Dynamic indexing of chemical metadata using open tools: Case study of Open Babel, CDK, and the Blue Obelisk
Geoffrey R. Hutchison Tobias Helmus, Stefan Kuhn, Henry S. Rzepa, Christoph Steinbeck, Christopher J. Swain, Egon L. Willighagen - Abstract - PDF
10:10 115 Chemical ontologies and safety intelligence networks
Jürgen Harter - Abstract
10:35 116 Chemical structure search engines in cyberspace
Klaus Gubernator Craig A. James - Abstract - PPT
11:00 117 Exploring the feasibility of a protein structure prediction metaserver based on the AMBER/PBSA scoring function
Hai-Feng Chen MJ Hsieh, Ray Luo - Abstract
11:25 118 Continuum polarizable force field
Yuhong Tan Ray Luo - Abstract
Lunch Break
1:00 119 High-throughput and conventional experimentation coexistence: War of the worlds?
Francois Gilardoni David Farrusseng - Abstract
1:25 120 In silico compound activity reprofiling
A. W. Edith Chan Richard J Fagan, John P Overington - Abstract
1:50 121 Interplay of sequence and structure: Extending the limits of detectability of distantly-related proteins
Gerald M Maggiora Nathalie Meurice, Daniel P. Vercauteren - Abstract
2:15 122 Interpretable correlation descriptors for quantitative structure-activity relationships
James L. Melville Jonathan D. Hirst - Abstract
2:40 123 Local lazy regression: Making use of the neighborhood to improve QSAR predictions
Rajarshi Guha Debojyoti Dutta, Peter C. Jurs, Ting Chen - Abstract - PDF
3:05 124 MCDL: A new public domain chemical information toolkit
Andrei A. Gakh Michael N. Burnett, Sergei V. Trepalin, Alexander V. Yarkov, Igor V. Pletnev - Abstract
3:30 125 Perchlorate and the press: Reporting on ambiguity
Margaret W. Batschelet, William H. Batschelet - Abstract - PDF
3:55 126 UsefulChem project: Open source chemical research with blogs and wikis
Jean Claude Bradley Khalid Mirza, Alicia Holsey, Brett Rosen, James Giammarco, Julimarie DeNicco - Abstract - PPT

 

 

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