#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
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3:50 17 WITHDRAWN:Mining a large reaction database with name reaction patterns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
Andrea Twiss-Brooks, Leah Solla, Organizers
Co-sponsored with CHAL
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
Guenter Grethe, Organizer
Sponsored by FIZ CHEMIE Berlin
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
Wendy Warr, Organizer
Co-sponsored by COMP
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
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
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
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
Yvonne Martin, Organizer
Co-sponsored with COMP
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
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
Gary Battle, Frank Allen, William Town, Gregory Ferrence, Organizers
Co-sponsored by CHED, INOR, YCC
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
Leah Solla, Andrea Twiss-Brooks, Pamela Scott, Organizers
Co-sponsored by CHAL, CHED, SOCED, YCC
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
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