#235 - Technical Sessions

ACS National Meeting
April 6-10, 2008
New Orleans, LA

SUNDAY MORNING

Session A

Transformation of Library Services in the Digital Age
Marriott Convention Center Blaine Kern C
Andrea Twiss-Brooks, Organizer
co-sponsored with CHED
8:30   Introductory Remarks
8:35 1 Can social networks help to increase the use of e-books in academia?
S. I. Gurke - Abstract - PDF
9:00 2 Enhancing information resources and instruction with computational and chemical software
J. R. Garritano- Abstract - PDF - MP3
9:25 3 Issues and opportunities associated with federated searching
G. Baysinger - Abstract - PDF
9:50 4 VIVO: Connecting the disciplines at Cornell
L. R. Solla - Abstract - PDF - MP3
10:15   Intermission
10:25 5 Transforming the online catalog through faceted browsing
A. Twiss-Brooks - Abstract - PDF
10:50 6 Improving the usability of the University of Rochester River Campus Libraries' web sites
S. K. Cardinal - Abstract - PDF - MP3
11:15 7 Online social networks: Swiss Army information tools
G. McKiernan - Abstract - PDF - MP3
11:40   Lunch Break
1:55   Introductory Remarks
2:00 18 Coordinating digital acquisitions
J. B. Carver - Abstract
2:25 19 Electronic science and technology books: Trends in acquisitions and access
E. Kajosalo - Abstract
2:50 20 Management of e-journals and e-books: Information flow to the end users
A. Kumar M. P. Brändle, A. Müller, E. Zass - Abstract

SUNDAY MORNING

Session B

Engineering the Transition to the Bioeconomy: Information Resources
Marriott Convention Center Blaine Kern D
William Town, Samantha Swann, Organizers; William Town, Presiding
co-sponsored with AIChE, NPC 23, FUEL
8:50   Introductory Remarks
8:55 8 Progress toward the bioeconomy: An overview
S. Swann - Abstract
9:15 9 People are the bioeconomy: Social media for engaged information conversations
G. McKiernan - Abstract
9:45   Intermission
10:00 10 Developments toward the knowledge-based bioeconomy
J. Sime - Abstract
10:30 11 Feedstock to fuel: National Agricultural Library's guide to current research and impacts of cellulosic biofuel production
M. S. Terborg - Abstract
11:00 12 Information resources: Finding one's way through the "maize" of the new bioeconomy
W. W. Armstrong - Abstract
11:30 13 Patenting the transition to the bioeconomy: Tools for searching
E. S. Simmons - Abstract

SUNDAY AFTERNOON

Session B

Cheminformatics from Teaching to Research: Public Cheminformatics Resources
Marriott Convention Center Blaine Kern D
Wendy A. Warr, Osman F. Guner, Organizers
co-sponsored with COMP, CSA
1:45   Introductory Remarks
1:45 21 Cheminformatics developments at RECCR: New tools, collaborations and outreach
C. M. Breneman N. Sukumar - Abstract
2:10 22 Projects in the Michigan Alliance for Cheminformatic Exploration
K. Shedden G. R. Rosania - Abstract
2:35 23 I don't care where my data and methods are: A web-service approach for distributed access to methods, data and models
R. Guha G. Fox, K. E. Gilbert, M. Pierce, D. J. Wild - Abstract
3:00 24 Carolina ChemBench (C-ChemBench): A web-based cheminformatics expert system for the analysis and prediction of biological screening data
W. Zheng, D. Pozefsky, A. Tropsha T. Zhao, C. Grulke, B. Zafer - Abstract
3:25   Intermission
3:40 25 ChemSpider: Building a structure-centric community for chemists
A. J. Williams - Abstract
4:05 26 ChemModLab/ChemSpider: QSAR modeling and model-based searching
S. S. Young, J. M. Hughes-Oliver - Abstract
4:30 27 RoadRunner: A publicly available bioactivity database
T. I. Oprea S. L. Mathias, J. J. Yang, C. G. Bologa - Abstract - PDF
4:55 28 Cheminformatics in Open Notebook Science
J -C. Bradley - Abstract
5:20 29 ChemXSeer: Cyber-tools for researchers in environmental chemistry
K. T. Mueller P. Mitra, C. L. Giles, B. J. Garrison, J. D. Kubicki, S. L. Brantley, B. Sun, Y. Liu, W. J. Brouwer, S. Nangia, J. Z. Bandstra - Abstract

SUNDAY AFTERNOON

Session A

Past, Present and Future of the kilogram
Marriott Convention Center Blaine Kern C
Paul J. Karol, Organizer
co-sponsored with HIST
3:30 14 Avogadro's constant: A brief history
C. J. Giunta - Abstract - PDF
3:55 15 On the history of the Avogadro constant and implications for defining the mole
I. Mills - Abstract
2:50 16 Proposing a clear, friendly, redefinition of the mole
P. J. Karol - Abstract
3:15 17 Quantum electrical units and the new SI: Linking macroscopic to microscopic mass via the "electronic kilogram"
D. B. Newell - Abstract

MONDAY

Session A

Chemoinformatics Implications of Collaborations between Academia and Industry
Marriott Convention Center Blaine Kern C
Wendy A. Warr, Osman F. Guner, Organizers
Co-sponsored by COMP, CSA
9:00 30 Can innovation from industry find broader application?
F. Zhu D. K. Agrafiotis - Abstract
9:30 31 Rewards and challenges of academic-industrial collaborations in the area of computational drug discovery
A. Tropsha - Abstract - PDF
10:00 32 Academic-industrial collaboration in chemoinformatics: Experiences from the UK
V. J. Gillet P. Willett - Abstract
10:30 33 University-industry collaborations: The good, the bad, and the ugly
G. Maggiora - Abstract - PDF
10:45 34 Both sides now: An intimate perspective on collaborations
R. D. Clark - Abstract - PDF
11:15 35 Networking universities of applied science with small and medium size enterprises: New applications of semantic systems
R. Deplanque - Abstract - PDF
11:45   Lunch Break
2:00 43 Community-based collaborative drug discovery for neglected infectious diseases
B. A. Bunin S. Ernst - Abstract - PDF
2:30 44 Experiences with knowledge and data sharing at Lhasa Limited
P. N. Judson - Abstract - PDF
3:00 45 Safe exchange of chemical information: Not "safe" enough?
T. I. Oprea - Abstract - PDF
3:30 46 Using SemanticEye and FOAF to add value to the scientific collaboration process
O. Casher H. S. Rzepa - Abstract
4:15   Open Meeting. CINF Division
4:30   Open Meeting. Committees on Publications and Chemical Abstracts Service

MONDAY MORNING

Session B

Engineering the Transition to the Bioeconomy: Policy and Economics
Marriott Convention Center Blaine Kern D
William Town, Samantha Swann, Sarah Cooney, Organizers
Co-sponsored with AIChE, NPC 23, FUEL
8:25   Introductory Remarks
8:30 36 Biofuels production: Process technical and economic characterizations
R. L. Bain - Abstract
9:00 37 Renewable energy and forest biomass supply
J. A. Stanturf B. J. Stokes, M. A. Buford
9:30 38 Developing the new lignocellulosic energy age
A. RagauskasAbstract
10:00   Intermission
10:15 39 Policies and drivers to deliver a viable bioeconomy
D. B. Turley - Abstract
10:45 40 Challenges and strategies of a successful National Biofuels Program
V. Sarisky-Reed - Abstract
11:15 41 Potential impact of climate change on the bioeconomy
R. M. Cruse - Abstract
11:45 42 WITHDRAWN: Bioeconomy strategy for CSIRO
A. Robertson - Abstract

MONDAY AFTERNOON

Session B

ADAPT'ing to Retirement: A Symposium Honoring Peter C. Jurs
Marriott Convention Center Blaine Kern D
Rajarshi Guha, Organizer & Presiding
1:10   Introductory Remarks
1:15 47 Wavelet based search prefilters for spectral library matching
B. K. Lavine N. Mirjankar, K. Nuguru - Abstract
1:45 48 Fragment activity comparison tool
S. R. Johnson B. L. Claus, O. Gudmundsson, P. A. Elzinga, G. Everlof, M. J. Hageman - Abstract
2:15 49 Modeling a touch of freshness: Developing a QSPR model for amine-assisted perfume delivery in laundry detergent
D. T. Stanton J. Smets, M. Van de Walle, A. Pintens, S. Van de Velde, R. Trujillo - Abstract
2:45   Intermission
3:00 50 QSAR at the undergraduate institution and a model of air-to-blood partition coefficients for small organic molecules
N. R. McElroy S. D. Smith - Abstract
5:00 51 Adapting in an ABCD world
E. P. Jaeger - Abstract

MONDAY EVENING

Sci-Mix: CINF Scholarship Award for Scientific Excellence
Ernest N. Morial Convention Center Hall A
Guenter Grethe, Organizer
4:55 28 Cheminformatics in Open Notebook Science
J -C. Bradley - Abstract
5:20 29 ChemXSeer: Cyber-tools for researchers in environmental chemistry
K. T. Mueller P. Mitra, C. L. Giles, B. J. Garrison, J. D. Kubicki, S. L. Brantley, B. Sun, Y. Liu, W. J. Brouwer, S. Nangia, J. Z. Bandstra - Abstract
8:00 36 Biofuels production: Process technical and economic characterizations
R. L. Bain - Abstract
8:00 39 Policies and drivers to deliver a viable bioeconomy
D. B. Turley - Abstract
8:00 43 Community-based collaborative drug discovery for neglected infectious diseases
B. A. Bunin - Abstract
8:00 52 Bias data fusion with turbo search to improve chemical similarity searching
J. W -C. Chen J. Holliday, J. Bradshaw - Abstract
8:00 53 Structure generation using reaction vectors
H. Patel V. J. Gillet, B. Chen, M. Bodkin - Abstract
8:00 54 WITHDRAWN: Computing IUPAC names using Chemaxon nomenclature tools
D. Bonniot - Abstract - PPT - MP3
8:00 55 OSRA: Using open source optical structure recognition software to recover chemical information
I. V. Filippov M. C. Nicklaus - Abstract
8:00 56 Pattern vectors for feature extraction in large scale datasets
K. Tang T. Li - Abstract
8:00 65 Sugar crops as feedstocks for the biofuels industry
E. P. Richard Jr. T. L. Tew, R. M. Cobill, A. L. Hale - Abstract
8:00 68 Potential and perspectives of polymers produced by biotechnology
A. Steinbüchel - Abstract
8:00 73 Molecular informatics: Research and learning
J. M. Goodman J. B. Mitchell, R. C. Glen - Abstract
8:00 78 Reaction prediction, classification, and retro-synthesis using a rule-based reaction expert system
J. H. Chen Q -N. Hu, P. Baldi - Abstract
8:00 91 Chemical Structure Lookup Service (CSLS)
M. Sitzmann I. V. Filippov, W -D. Ihlenfeldt, M. C. Nicklaus - Abstract
8:00 93 When small is beautiful: SME scale engineering
R. E. Groom - Abstract
8:00 96 Cellulosic ethanol gets ready for prime time
C. Riva - Abstract
8:00 109 WITHDRAWN: Conformational selection revealed by flexible-ligand flexible-protein docking
Z. Huang C. F. Wong - Abstract
8:00 110 Classification models for hERG inhibitors by counter-propagation neural networks
K -M. Thai G. F. Ecker - Abstract

TUESDAY MORNING

Section A

Cheminformatics from Teaching to Research: Recent Advances in Cheminformatics Research
Marriott Convention Center Blaine Kern C
Alexander Tropsha, Organizer
Co-sponsored with COMP
8:15   Introductory Remarks
8:20 57 Comprehensive framework of chemoinformatics
J. Gasteiger - Abstract
8:50 58 NIH Roadmap data: New possibilities for computer-aided drug discovery
V. V. Poroikov D. Filimonov, M. C. Nicklaus - Abstract
9:15 59 Combining direct and indirect strategies in computer-assisted drug design
F. Sanz C. Dezi, J. Selent, M. Pastor - Abstract
9:40 60 Activity profile browsing using target affinity maps
G. Wolber G. Ibis, F. Bendix, T. Langer - Abstract
10:05   Intermission
10:20 61 Molecular selectivity index for ligand based drug design
A. Goldblum D. Marcus - Abstract
10:45 62 Properties of ensemble models for supervised learning
J. M. Hughes-Oliver - Abstract
11:10 63 Ligand based virtual screening identifies CAR nuclear receptor activators and active opioid receptor molecules
S. D. Bryant J. Dekeyser, C. Omiecinski, E. Marczak, L. H. Lazarus - Abstract
11:35 64 High performance robust datamining for cheminformatics
G. Fox S-H. Bae, R. Guha, M. Pierce, X. Qiu, D. J. Wild, H. Yuan - Abstract
12:00   Lunch Break

TUESDAY MORNING

Section B

Engineering the Transition to the Bioeconomy: Science and Technology
Marriott Convention Center Blaine Kern D
William Town, Samantha Swann, Sarah Cooney, Organizers
Co-sponsored with AIChE, NPC 23, FUEL
8:25   Introductory Remarks
8:30 65 Sugar crops as feedstocks for the biofuels industry
E. P. Richard Jr. T. L. Tew, R. M. Cobill, A. L. Hale - Abstract
11:35 66 Modifying the corn genome to meet the US biofuel agenda
M. Sticklen - Abstract
9:30 67 Sugar yields from pretreatment and enzymatic hydrolysis of corn stover and poplar
C. E. Wyman B. E. Dale, R. Elander, M. Holtzapple, M. R. Ladisch, Y. Y. Lee, C. Mitchinson, J. N. Saddler - Abstract
10:00   Intermission
10:15 68 Potential and perspectives of polymers produced by biotechnology
A. Steinbüchel - Abstract
10:45 69 Growth-arrested corynebacteria as whole-cell biocatalysts for biofuel production
H. Yukawa - Abstract
11:15 70 Anaerobic fermentation of glycerol in Escherichia coli: A new path to biofuels and biochemicals
R. Gonzalez - Abstract

TUESDAY AFTERNOON

Section A

Cheminformatics from Teaching to Research: Cheminformatics Education
Marriott Convention Center Blaine Kern C
Alexander Tropsha, Organizer
Co-sponsored with COMP
1:40   Introductory Remarks
1:45 71 Chemoinformatics: Recognition through teaching
A. Varnek - Abstract
2:05 72 Graduate training in chemoinformatics at the University of Sheffield
V. J. Gillet J. Holliday, P. Willett - Abstract
2:25 73 Molecular informatics: Research and learning
J. M. Goodman J. B. Mitchell, R. C. Glen - Abstract
2:45 74 Developing a cheminformatics education and teaching center for the Web 2.0 world
D. J. Wild - Abstract
3:05 75 Open toolkits and applications for chemoinformatics teaching
C. Steinbeck - Abstract
3:25   Intermission
3:40 76 Mounting an undergraduate Chemoinformatics course with free software
J. Aires-de-Sousa - Abstract
4:00 77 Structure-focused pharmacophore models for teaching and exploring protein-ligand interactions
T. Langer G. Wolber, D. Schuster - Abstract
4:20 78 Reaction prediction, classification, and retro-synthesis using a rule-based reaction expert system
J. H. Chen Q -N. Hu, P. Baldi - Abstract
4:40 79 PowerMV: A free resource for viewing and manipulation of SD files
S. S. Young - Abstract
5:00 80 NMR-based mixture analysis of juices and beverages using an integrated online cross-platform cheminformatics tool
I. Pelczer M. D'Souza, G. Banik - Abstract

TUESDAY AFTERNOON

Section B

Careers in Chemical Information
Marriott Convention Center Blaine Kern D
Lisa M Balbes, Organizer
CEPA, CHAL, COMP, PROF, WCC
1:30   Introductory Remarks
1:35 81 Chemist-librarian: The best of both worlds
F. B. Culp - Abstract
2:00 82 You know you're a chemical information searcher if
B. M. Bridgewater - Abstract
2:25 83 Information highway to drug discovery
L. P. Greenblatt - Abstract
2:50   Intermission
3:00 84 Path less traveled: From the periodic table to public relations
J. E. Mears - Abstract
3:25 85 Breaking news: Chemistry is everywhere
I. Amato - Abstract
3:50 86 Careers in patent law: Going beyond the bench with your chemistry degree
J. J. Hasford - Abstract
4:15   Networking Discussion.

WEDNESDAY

Section A

Challenges in Structure Searching
Marriott Convention Center Blaine Kern C
Jan Williams, Organizer
9:00 87 Application of novelty detection in virtual screening
J. Gasteiger D. Hristozov, C. H. Schwab - Abstract
9:30 88 Theory and practice of statistical significance for molecular similarity scores: When is a similarity score "significant"?
P. Baldi R. W. Benz - Abstract
10:00 89 Fast and accurate prediction of small-molecule 3-D structures
R. W. Benz P. Baldi - Abstract
10:30 90 Making 3-D structure searching easier
R. Taylor - Abstract
11:00 91 Chemical Structure Lookup Service (CSLS)
M. Sitzmann I. V. Filippov, W -D. Ihlenfeldt, M. C. Nicklaus - Abstract
11:30   Lunch Break
1:30 99 Analyzing large chemical substance answer sets in SciFinder: Techniques for comprehensive retrieval and subsequent exploration
A. J. Trippe - Abstract
2:00 100 Challenges in structure searching: Tools, knowledge, and experience
L. Burgess - Abstract
2:30 101 Overcoming eccentricities of inorganic and organometallic substructure searching
J. Currano - Abstract
3:00 102 Comparing chemical structure searching in multiple structural databases
D. Walter B. Stewart - Abstract
3:30 103 Comparing Merged Markush Service and Marpat search results: Two case studies
J. M. Terlizzi - Abstract

WEDNESDAY MORNING

Section B

Engineering the Transition to the Bioeconomy: Commercialization
Marriott Convention Center Blaine Kern D
William Town, Samantha Swann, Sarah Cooney, Organizers
Co-sponsored with AIChE, FUEL, ENGENV
8:25   Introductory Remarks
8:30 92 Advances in industrial biotechnology and biorefining
M. T. Carr - Abstract
9:00 93 When small is beautiful: SME scale engineering
R. E. Groom - Abstract
9:30 94 Current perspectives on licensing and technology transfer in technology industries
A. H. Berks - Abstract
10:00   Intermission
10:15 95 Cellulosic biofuels and Shell
J -P. Lange - Abstract
10:45 96 Cellulosic ethanol gets ready for prime time
C. Riva - Abstract
11:15 97 Building a cellulosic biofuels industry from the ground up: Tennessee Biofuels Initiative
K. Tiller T. Rials - Abstract
11:45 98 Challenges in commercializing production of fuels from cellulosic biomass
C. E. Wyman - Abstract

WEDNESDAY MORNING

Section B

Chemical Pricing, Business and Industry Information: Determination, Dissemination, and Use
Marriott Convention Center Blaine Kern D
Jeremy R Garritano, Patricia Kirkwood, Organizers
Co-sponsored with IEC
1:00   Introductory Remarks
1:05 104 Follow the price and flow of chemicals using worldwide trade statistics
B. Stewart - Abstract
1:30 105 Role and practice of price assessment in chemical markets
S. Burns - Abstract
1:55 106 Untangling the chemical information pricing web
J. B. Carver P. Kirkwood - Abstract
2:20 107 Information needs during the chemical engineering senior design sequence at the University of Arkansas
R. R. Beitle - Abstract
2:20 108 Teaching students to use company and industry information during their job search
J. R. Garritano - Abstract

THURSDAY MORNING

Section A

General Papers
Marriott Convention Center Blaine Kern D
Leah R. Solla, Organizer
Co-sponsored with IEC
9:00 109 Conformational selection revealed by flexible-ligand flexible-protein docking
Z. Huang C. F. Wong - Abstract
9:30 110 Classification models for hERG inhibitors by counter-propagation neural networks
K -M. Thai G. F. Ecker - Abstract
10:00 111 Discovery and applications of power-laws in organic chemistry
R. W. Benz S. J. Swamidass, P. Baldi - Abstract
10:30 112 Does being "lazy" in a smart way help?
S. K. Dogra K. Subramanian - Abstract
11:00 113 How do I know my model is telling me the right thing?
S. K. Dogra K. Subramanian - Abstract
11:30 114 On the problem of imbalanced datasets
S. K. Dogra K. Subramanian - Abstract

 

 

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