#238 - Technical Sessions
ACS National Meeting
August 16-20, 2009
Washington, DC
SUNDAY
Session A
Chemical Text Mining and Public Molecular Databases Salt Palace Convention Center 254 A |
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Alexander Tropsha, Anthony Williams, Organizers | ||
8:55 | Introductory Remarks | |
9:00 | 1 |
U.S. EPA computational toxicology programs: Central role of chemical-annotation efforts and molecular databases A. M. Richard M. A. Wolf, C. R. Williams-Devane, R. Judson - Abstract - PDF |
9:25 | 2 |
Linking public and commercial chemical data: ChemSpider and SureChem N. Goncharoff- Abstract |
10:05 | 3 |
Building an integrated system for chemistry markup and online publishing integrated to online chemistry resources A. J. Williams - Abstract - PDF |
10:15 | Intermission | |
10:30 | 4 |
Turning mining inside out C. R. Batchelor - Abstract - PDF |
10:55 | 5 |
Chemreader: A tool for extracting chemical structure information from digital raster images J. Park K. Saitou, K. Shedden, G. R. Rosania - Abstract |
11:20 | 6 |
Exploiting a hidden treasure: Automated chemical entity recognition in Chemisches Zentralblatt V. Eigner-Pitto H. Saller, P. Loew - Abstract - PDF |
11:45 | Lunch Break | |
1:30 | 12 |
Online chemical modeling environment: database I. V. Tetko S. Novotarskyi, I. Sushko, R. Körner, A. K. Pandey - Abstract - PDF |
1:55 | 13 |
Public molecular databases: How can their value be increased by generation of additional data in silico? V. V. Poroikov D. Filimonov, M. C. Nicklaus - Abstract |
2:20 | 14 |
Chemical space management of large libraries for new active small molecules selection for prostate cancer treatment. A. V. Scorenko, A. A. Gakh, A. V. Sosnov M. Y. Krasavin - Abstract |
2:45 | 15 |
Crowdsourcing nonaqueous solubility and synthesis using Open Notebook Science J -C. Bradley - Abstract |
3:25 | 16 |
ChemXSeer: A cyberinfrastructure for environmental chemical kinetics K. T. Mueller W - Abstract |
3:50 | 17 |
WITHDRAWN:Mining a large reaction database with name reaction patterns M. A. Kayala J. Brouwer, C. L. Giles, P. Mitra, C. Lagoze - Abstract - PDF |
4:15 | 18 |
Reliable reactions and stable structures J. M. Goodman H. Chen, J. S. Nowick, P. Baldi - Abstract |
4:40 | Concluding Remarks |
SUNDAY
Session B
Copyright and Author Rights Walter E. Washington Convention Center 208 A/B |
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Andrea Twiss-Brooks, Leah Solla, Organizers Co-sponsored with CHAL |
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9:05 | Introductory Remarks | |
9:15 | 7 |
NIH public access policy N. M. Thakur - Abstract |
9:40 | 8 |
Three revolutions G. O. Strawn - Abstract |
10:05 | 9 |
STM publishers and author rights E. S. Slater - Abstract |
10:30 | 10 |
Perils of parallel publishing systems: The ramp-up of institutional and subject-matter repositories and potential impact on journal subscriptions M. Seeley - Abstract |
10:55 | 11 |
Trends in rights management: A copyright clearance perspective E. Colleran - Abstract |
11:20 | Discussion | |
11:45 | Lunch Break | |
1:45 | Introductory Remarks | |
1:55 | 19 |
Copyright and student theses: Challenges of the modern world K. P. Gable - Abstract |
2:20 | 20 |
Implementing an open access policy at Trinity University S. M. Bachrach, J. Gonzalez, D. Graves - Abstract |
2:45 | 21 |
Copyrights, contracts, and the common good: Making noncongressional law, and making it work for us S. Siy - Abstract |
3:10 | 22 |
SPARC: The Scholarly Publishing and Academic Resources Coalition H. Joseph - Abstract |
3:35 | 23 |
Science Commons: A project of Creative Commons M. W. Carroll T. Nguyen, J. Wilbanks - Abstract |
4:00 | Discussion |
SUNDAY EVENING
CINF Scholarship for Scientific Excellence Walter E. Washington Convention Center South Pre-Function |
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Guenter Grethe, Organizer Sponsored by FIZ CHEMIE Berlin |
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6:30 | 24 |
An integrated approach in the search of GABA aminotransferase inhibitors S. Bhutoria N. Ghoshal - Abstract |
6:30 | 25 |
WITHDRAWN: Descriptor importance of HIV-1 protease crystal structures for QSAR using random forest G. M. Ko A. S. Reddy, S. Kumar, R. Garg - Abstract |
6:30 | 26 |
Finding renewable energy materials one screensaver at a time R. S. Sánchez-Carrera L. Vogt, R. Olivares-Amaya, A. Aspuru-Guzik - Abstract |
6:30 | 27 |
WITHDRAWN: Mining a large reaction database with name reaction patterns M. A. Kayala Q -N. Hu, J. H. Chen, J. S. Nowick, P. Baldi - Abstract |
6:30 | 28 |
Predicting metabolic transformation by cytochrome P450 main isoforms M. Elias D. Marcus, A. Goldblum - Abstract |
10:50 | 29 |
Sphericity and oblate-prolate indices: 3D shape descriptors for fast shape comparison S. Kim E. Bolton, S. H. Bryant - Abstract |
MONDAY
Session A
Federated Search: Beyond Traditional A&I Services Walter E. Washington Convention Center 204 C |
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Wendy Warr, Organizer Co-sponsored by COMP |
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8:45 | Introductory Remarks | |
8:50 | 30 |
Federated search. An in-depth introduction A. Lederman - Abstract - PDF |
9:20 | 31 |
Scitopia.org: Case study on using federated search to enable science and engineering research N. K. Maddali - Abstract - PDF |
9:50 | 32 |
SeerSuite for distributed indexing, federated search, and meta search C. L. Giles P. Mitra, K. Mueller - Abstract - PDF |
10:20 | Intermission | |
10:30 | 33 |
Delivering content to end users at their point of need means going beyond federated search B. P. Cannan M. Goldner, M. Pozenel - Abstract - PDF |
11:00 | 34 |
21st century library: The preferred starting point for serious research? H. Lauridsen - Abstract - PDF |
11:30 | 35 |
Using federated search to improve your ROI and boost research capabilities S. R. DiStasio III - Abstract - PDF |
12:00 | Lunch Break | |
2:00 | 40 |
Seeking solutions with federated search tools G. Baysinger - Abstract - PDF |
2:30 | 41 |
Fedora: A network overlay approach to federated searching L. R. Solla - Abstract - PDF |
3:00 | 42 |
Fee-based abstracting and indexing services vs. free federated searching V. K. Tucci - Abstract - PDF |
3:30 | Intermission | |
4:15 | CINF Open Meeting | |
4:25 | Intermission | |
4:30 | CAS/ACS Publications Meeting |
MONDAY MORNING
Session B
Handbooks: Past, Present, and Future Walter E. Washington Convention Center 208 A/B |
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Rajarshi Guha, Organizer | ||
9:00 | Introductory Remarks | |
9:05 | 36 |
100 Years of Houben-Weyl and Science of Synthesis: Why you should care T. Krimmer - Abstract - PDF |
9:35 | 37 |
Ninety editions and still going strong: The CRC Handbook of Chemistry and Physics F. Macdonal - Abstract - PDF |
10:05 | 38 |
Chemical handbooks in the electronic age: Assuring data quality D. R. Lide - Abstract - PDF |
10:35 | 39 |
CAS databases: Where do we get all that chemistry? R.J. Schenck R. Kopelman - Abstract |
MONDAY AFTERNOON
Session B
General Papers Walter E. Washington Convention Center |
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Rajarshi Guha, Organizer | ||
1:30 | 43 |
Application of the Modular Chemical Descriptor Language (MCDL) methodology to SARand QSAR in prostate cancer chemotherapy M. N. Burnett A. A. Gakh - Abstract |
1:55 | 44 |
3D QSPR for general use: Structure standardization G. D. Purvis III D. T. Stanton, W. D. Laidig, J. D. Shaffer - Abstract |
2:20 | 45 |
Chemical space network topology through atom typing N. Sukumar M. Krein, C. M. Breneman - Abstract - PDF |
2:45 | Intermission | |
2:55 | 46 |
Screening databases of hypothetical porous materials M. Haranczyk K. Theisen, B. Liu, B. Smit - Abstract |
3:20 | 47 |
Data mining cluster analyses of zeolite crystals M. Lach-hab S. Yang, I. Vaisman, E. Blaisten-Barojas - Abstract |
9:35 | 48 |
Knowledge acquisition from reaction database for metabolic pro?ling L. Terfloth T. Kleinöder, J. Marusczyk, C. H. Schwab, J. Gasteiger - Abstract - PDF |
MONDAY EVENING
Sci-Mix Walter E. Washington Convention Center |
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Rajarshi Guha, Organizer | ||
6:30 | 24 |
WITHDRAWN: An integrated approach in the search of GABA aminotransferase inhibitors S. Bhutoria N. Ghoshal - Abstract |
6:30 | 25 |
WITHDRAWN: Descriptor importance of HIV-1 protease crystal structures for QSAR using random forest G. M. Ko A. S. Reddy, S. Kumar, R. Garg - Abstract |
6:30 | 26 |
Finding renewable energy materials one screensaver at a time R. S. Sánchez-Carrera L. Vogt, R. Olivares-Amaya, A. Aspuru-Guzik - Abstract |
6:30 | 27 |
WITHDRAWN: Mining a large reaction database with name reaction patterns M. A. Kayala Q -N. Hu, J. H. Chen, J. S. Nowick, P. Baldi - Abstract |
6:30 | 28 |
Predicting metabolic transformation by cytochrome P450 main isoforms M. Elias D. Marcus, A. Goldblum - Abstract |
10:50 | 29 |
Sphericity and oblate-prolate indices: 3D shape descriptors for fast shape comparison S. Kim E. Bolton, S. H. Bryant - Abstract |
TUESDAY
Section A
Herman Skolnik Award Symposium: Collections and Uses of Data Walter E. Washington Convention Center 204 C |
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Yvonne Martin, Organizer Co-sponsored with COMP |
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8:30 | Introductory Remarks | |
8:35 | 49 |
Crystal structure information aids drug discovery and development F. H. Allen - Abstract |
9:05 | 50 |
Creating data resources for biology: Lessons from the PDB and the PSI SGKB H. M. Berman - Abstract |
9:35 | 51 |
Community Structure-Activity Resource: Data repository to improve docking and scoring J. B. Dunbar Jr. - Abstract |
10:05 | Intermission | |
10:35 | 52 |
Bio-Activity databases A. J. Leo A. Karup - Abstract |
11:05 | 53 |
Trust … but verify! On the importance of experimental data curation prior to building(Q)SAR models A. Tropsha E. Muratov, D. Fourches - Abstract |
11:35 | 54 |
Learning from a drug guru: Part of a new wave of cheminformatic analysis K. D. Stewart - Abstract |
12:05 | Lunch Break | |
2:00 | 55 |
Hyperparametric modeling, i.e. modeling A. Nicholls - Abstract |
2:30 | 56 |
Template-constrained topomer CoMFA R. D. Cramer - Abstract |
3:00 | 57 |
Power to the people: Integrating data and analysis in one easy application D. A. Debe - Abstract |
3:30 | Intermission | |
3:45 | 58 |
A probabilistic approach to compound subset selection for virtual and high-throughput screening P. Hajduk - Abstract |
4:15 | 59 |
Application of belief theory to similarity data fusion for use in analog searching and lead hopping S. Muchmore - Abstract |
4:45 | 60 |
Ligand-based drug discovery in an era of structure-based drug discovery Y. C. Martin - Abstract - PDF |
5:15 | Presentation of award |
WEDNESDAY MORNING
Section A
Federated Search: Chemical and Biological Databases Walter E. Washington Convention Center 204 C |
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Wendy Warr, Organizer | ||
8:55 | Introductory Remarks | |
9:00 | 61 |
One search, many answers: Bringing together results from multiple databases through theDiscoveryGate platform C. I. Nitsche - Abstract - PDF |
9:30 | 62 |
Federated search in commercial and noncommercial structure and reaction databases: A ?exible approach V. Eigner-Pitto J. Eiblmaier - Abstract - PDF |
10:00 | 63 |
Oops and downs of resolving InChIs for the chemistry community A. J. Williams - Abstract - PDF |
10:35 | 64 |
BioMart: Federating public and proprietary data A. Kasprzyk - Abstract - PDF |
WEDNESDAY MORNING
Section B
Applications of Crystal Structure Information in Chemical Education Walter E. Washington Convention Center 208 A/B |
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Gary Battle, Frank Allen, William Town, Gregory Ferrence, Organizers Co-sponsored by CHED, INOR, YCC |
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9:00 | Introductory Remarks | |
9:05 | 65 |
Half a million crystal structures in the CSD: A unique teaching resource in 3D structural chemistry F. H. Allen - Abstract |
9:30 | 66 |
Bond lengths, crystal structure determinations, and research in the undergraduate classroom G. Crundwell N. M. Glagovich, B. L. Westcott - Abstract |
9:55 | 67 |
CRYSTMET: Inorganic crystal structures in chemical education and materials design J. Rodgers - Abstract |
10:20 | 68 |
Using the Cambridge Structural Database to explore concepts of symmetry D. H. Johnston - Abstract |
10:45 | Intermission | |
10:55 | 69 |
Teaching crystallography in physical chemistry V. B. Pett - Abstract |
11:20 | 70 |
Teaching molecular structure using Jmol R. M. Hanson - Abstract |
11:45 | 71 |
Modeling and simulation in biochemistry: A guide for users and consumers ofcrystallographic information K. A. Kantardjieff - Abstract |
12:10 | Lunch Break | |
2:00 | 78 |
Using crystallographic databases in the ACA summer course in small moleculecrystallography J. C. Woolcock - Abstract |
2:25 | 79 |
Conceptualizing reaction mechanisms using crystallographic data K. A. Wheeler - Abstract |
2:50 | 80 |
An interactive online teaching subset of the Cambridge Structural Database G. M. Battle - Abstract |
3:15 | Intermission | |
3:25 | 81 |
Teaching with the Cambridge Structural Database from general chemistry to advancedinorganic chemistry S. A. Koch - Abstract |
3:50 | 82 |
Utilization of the Cambridge Structural Database system in the undergraduate chemistrycurriculum G. M. Ferrence - Abstract |
4:15 | 83 |
Using the Cambridge Structural Database as a resource for undergraduate research and teaching Barbara A. Reisner - Abstract |
4:40 | Concluding Remarks |
WEDNESDAY AFTERNOON
Section B
IP to IP: Intellectual Property for Information Professionals Walter E. Washington Convention Center 204 C |
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Leah Solla, Andrea Twiss-Brooks, Pamela Scott, Organizers Co-sponsored by CHAL, CHED, SOCED, YCC |
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1:30 | Introductory Remarks | |
1:40 | 72 |
Education and certi?cation of patent information professionals in Europe B. Stembridge - Abstract - PDF |
2:10 | 73 |
PERI Patent Information Course E. S. Simmons - Abstract - PDF |
2:40 | 74 |
Law librarianship R. Chancellor - Abstract - PDF |
3:10 | 75 |
USPTO: Education of the inventor community J. Calvert - Abstract - PDF |
3:40 | 76 |
Copyright basics E. S. Slater - Abstract - PDF |
4:10 | 77 |
Recent developments in intellectual property H. Sauer P. J. Scott - Abstract - PDF |
THURSDAY
General Papers Walter E. Washington Convention Center 204 C |
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Rajarshi Guha, Organizer | ||
8:30 | 84 |
Evaluation of FTrees in terms of scaffold hopping on different targets by retrospective andprospective virtual screening R. Kiss G. M. Keserû - Abstract - PDF |
8:55 | 85 |
Anticancer activity of SERT binding sulfur-substituted ?-alkyl phenethylamines A. J. Knox S. Cloonan, J. J. Keating, S. G. Butler, G. Gol?s, A. M. Jørgensen, G. H. Peters, D. Rai, D. G.Lloyd, D. C. Williams, M. J. Meegan - Abstract |
9:20 | 86 |
Merging and growing fragments interactively M. Gastreich C. Lemmen - Abstract - PDF |
9:45 | 87 |
Operating in chemical spaces: Novel methods for lead identi?cation and library design M. Rarey J. R. Fischer - Abstract |
10:10 | Intermission | |
10:25 | 88 |
Chemical information from single crystal neutron crystallography X. Wang C. M. Hoffmann - Abstract |
10:50 | 89 |
Systematics of toroidal carbon nanotubes and high-genus fullerenes B. Y. Jin C. Chuang - Abstract - PDF |