Technical Program Listing

CINF Symposia

ACS Chemical Information Division (CINF)
Spring, 2011 ACS National Meeting
Anaheim, CA (March 27-31)

R. Bienstock, Program Chair

SUNDAY MORNING

Section A
Anaheim Convention Center
213 C

50 Years of Computers in Organic Chemistry: Symposium in Honor of James B. Hendrickson - Cosponsored by ORGN
M. Walker, Organizer, Presiding
9:00   Introductory Remarks.
9:10 1 James Hendrickson: A life-long quest for systematizing organic synthesis.
G. Grethe Abstract
10:00 2 Reaction classification, an enduring success story.
V. Eigner- Pitto, H. Kraut, H. Saller, H. Matuszczyk, P. Loew, G. Grethe Abstract
10:30   Intermission.
10:40 3 Back to the future of synthesis planning: How new technology and new resources revitalize the vision of computer aided synthesis design.
J. Law, M. Mirzazadeh, A. P. Cook, O. Ravitz, P. A. Johnson, A. Simon Abstract

SUNDAY AFTERNOON

Section B
Anaheim Convention Center
211 B

Integration of Combinatorial Chemistry with Cheminformatics: Current Trends and Future Directions in Drug Discovery and Material Science
J. Medina-Franco, Organizer
M. Haranczyk, Organizer, Presiding
1:00   Introductory Remarks.
1:05 4 Experimental design for high throughput materials development.
J. N. Cawse Abstract
1:30 5 High-throughput strategies for synthesis and characterization of metal- organic frameworks for CO2 capture.
K. Sumida Abstract
1:55 6 Combinatorial library design revisited: Finding new uses for old tools.
D. K. Agrafiotis, V. S. Lobanov Abstract
2:20 7 How to screen 10^14 cores per second.
P. S. Shenkin, K. P. Lorton Abstract
2:45   Intermission.
3:00 8 Synergies of combinatorial chemistry and fragment-based drug design for efficient generation of focused virtual libraries.
L. Meireles, G. Mustata, I. Bahar Abstract
3:25 9 Chemical library design: From diversity, similarity, and multicriterion optimization to a versatile cheminformatics content management system (CCMS).
W. Zheng Abstract
3:50 10 Six years of collaborative drug discovery in the cloud.
B. Bunin, S. Ekins, M. Hohman, K. Gregory, B. Prom, S. Ernst Abstract
4:15 11 Managing giant combinatorial chemistry spaces in silico.
C. Detering, H. Claussen, M. Lilienthal, C. Lemmen Abstract


Section A
Anaheim Convention Center
213 C

50 Years of Computers in Organic Chemistry: Symposium in Honor of James B. Hendrickson - Cosponsored by ORGN
M. Walker, Organizer, Presiding
1:30 12 Toward the ideal synthesis: The role of step economy and function oriented synthesis in first-in-class approaches to HIV eradication, overcoming cancer resistance and treating Alzheimer's disease.
P. A. Wender Abstract
2:20 13 Aiming for the ideal synthesis.
P. S. Baran Abstract
3:10   Final introduction.
3:25 14 Half a century of computers in chemistry.
J. B. Hendrickson Abstract

SUNDAY EVENING

Section A

CINF Scholarship for Scientific Excellence Financially supported by Accelrys
G. Grethe, Organizer
6:30 - 8:30
  15 Exhaustive docking protocol with SAR-based pose selection.
F. Klepsch, G. F. Ecker Abstract
  16 Comparison of weighted and unweighted consensus approaches in QSAR/QSPR.
D. Zhuang, A. Lee, R. Fraczkiewicz, M. Waldman, B. Clark, W. Woltosz Abstract
  17 When is chemical similarity significant? The statistical distribution of chemical similarity scores and its extreme values.
P. Baldi, R. J. Nasr Abstract
  18 Reaction prediction as ranking molecular orbital interactions.
M. A. Kayala, C. A. Azencott, J. H. Chen, P. Baldi Abstract
  19 Re-examining the tubulin-binding conformation of antitumor epothilones using QSAR and crystallographic refinement.
S. A. Johnson, A. J. Smith, J. P. Snyder, K. N. Houk Abstract
  20 Efficient core structure searches using various fingerprinting methodologies: Advantages, particularities and pitfalls.
S. M. Furrer, D. J. Wild Abstract
  21 DockingDB: A cyberinfrastructure for computer-aided drug design based on ChemDB.
P. M. Rigor Abstract

MONDAY MORNING

Section A
Anaheim Convention Center
207 C

Natural Products and Drug Discovery: Chemiformatics and Computational Chemistry
R. Bienstock, Organizer
X. Wang, Organizer, Presiding
8:30   Introductory Remarks.
8:35 22 Protein Fold Topology: Will it aid drug discovery or is it the reason natural products have drug properties?
R. J. Quinn, E. Kellenberger Abstract
9:05 23 Screening of herbs used in traditional Indonesian medicine for inhibitors of aldose reductase.
D. Barlow, S. Naeem, P. Hylands Abstract
9:35 24 Common cold and flu: Computational strategies for the identification of antiviral leads from nature.
J. M. Rollinger, J. Kirchmair, U. Grienke, D. Schuster, K. R. Liedl, M. Schmidtke Abstract
10:05   Intermission.
10:20 25 Chemoinformatic analysis of natural products: Towards the discovery of DNA methyltransferase inhibitors of natural origin.
J. Medina-Franco, F. López- Vallejo, R. Guha, A. Bender, D. Kuck, F. Lyko Abstract
10:50 26 Lessons from covalent inhibitor modeling.
O. Eidam, S. Bonazzi, S. Guttinger, J. Wach, I. Zemp, U. Kutay, K. Gademann Abstract

Section B
Anaheim Convention Center
202 A

Open Data Open Data-, Open Science-, Open Knowledge- Financially supported by Chemical Structure Association Trust
P. Rusch, Organizer
I. Sens, Organizer, Presiding
9:00   Introductory Remarks.
9:10 27 Open Data and the Panton Principles.
P. Murray-Rust Abstract Presentation
9:35 28 Making priors a priority.
M. D. Segall, A. Chadwick Abstract  Presentation (pdf)
10:00   Intermission.
10:10 29 Ensuring sustainability of a comprehensive and highly curated scientific data resource.
I. J. Bruno, C. R. Groom Abstract  Presentation (pdf)
10:35 30 Visual search in scientific research data.
I. Sens, O. Koepler Abstract

MONDAY AFTERNOON

Section A
Anaheim Convention Center
204 C

Natural Products and Drug Discovery: Cheminformatics and Computational Chemistry
X. Wang, Organizer
R. Bienstock, Presiding
1:30 31 Specific targeting of the G-quadruplex in the c-Myc promoter with ellipticine.
T. A. Brooks, V. Gokhale, R. Brown, L. H. Hurley Abstract
2:00 32 Exploring natural products for drug discovery by mining biomedical information resources.
N. Baker, N. Rice, D. Fourches, E. Muratov, A. Tropsha Abstract
2:30 33 In silico strategies in natural product research to combat inflammation and lifestyle diseases: Identification of FXR-inducing triterpenes from Ganoderma lucidum.
U. Grienke, J. Mihály-Bison, D. Schuster, D. Guo, B. R. Binder, G. Wolber, H. Stuppner, J. M. Rollinger Abstract
3:00   Intermission.
3:15 34 Discovery of natural product-derived 5HT-1A receptor binders by QSAR modeling of known inhibitors, virtual screening and experimental validation.
X. S. Wang Abstract
3:45 35 Traditional medicine patents lead to enhanced drug discovery derived from natural products.
J. Zabilski, R. Schenck Abstract

Section B
Anaheim Convention Center
204 A

Data Archiving, E-Science, and Primary Data
R. McFarland, N. Xiao, Organizers
L. Solla, Organizer, Presiding
1:30   Introductory Remarks.
1:40 36 Librarian2.0: Synthesizing data management and subject expertise.
B. Blanton-Kent, S. Lake, A. Sallans Abstract
2:05 37 Anatomy of a PubChem project.
S. Swamidass, B. Calhoun, M. Browning Abstract
2:30 38 Evolution of the University of Minnesota Libraries' approach to e- scholarship.
M. Lafferty, L. Johnston Abstract
2:55   Intermission.
3:05 39 Hosting a compound centric community resource for chemistry data.
A. J. Williams, V. Tkachenko, R. Kidd Abstract
3:30 40 Library data services in the social sciences: Lessons for science?
K. Peter Abstract
3:55 41 Using Data Curation Profiles (DCPs) as a means of raising data management awareness.
J. R. Garritano Abstract

MONDAY EVENING

Section A
Anaheim Convention Center
Hall B

Sci-Mix
R. Bienstock, Organizer
8:00 - 10:00 16. See previous listings.
  42 Synthesis of 3-halo-2-butanones.
J. Porter Abstract
  43 Visualizing molecule similarity.
K. Boda Abstract

TUESDAY MORNING

Section A
Anaheim Convention Center
204 A

Internet and Chemistry: Social Networking - Cosponsored by YCC
H. Rzepa, Organizer
S. Bachrach, Organizer, Presiding
8:25   Introductory Remarks.
8:30 44 Collaborative agile Internet projects: The Green Chain Reaction.
P. Murray-Rust, S. E. Adams, L. Hawizy, D. M. Jessop Abstract
9:10 45 Re-imagining scientific communication for the 21st century: Is chemistry low hanging fruit or the worst-case scenario?
C. Neylon Abstract
9:50 46 Quixote: An Internet project to build a distributed Open Knowledgebase for quantum chemistry.
P. Murray-Rust, J. Thomas, P. Echenique, J. Estrada, M. D. Hanwell, S. E. Adams, W. Phadungsukanan, L. Westerhoff Abstract
10:30   Intermission.
10:40 47 Catching the mobile wave.
S. M. Muskal Abstract
11:20 48 Chemistry in your pocket: Shrinking cheminformatics applications for mobile devices.
A. M. Clark Abstract

CINF LUNCHEON

Anaheim Marriott
Platinum Room 7
12:00 PM – 1:30 PM (Ticketed Event)

TUESDAY AFTERNOON

Section A
Anaheim Convention Center
204 A

Internet and Chemistry: Social Networking - Cosponsored by YCC
H. Rzepa, Organizer
S. Bachrach, Organizer, Presiding
1:30 49 chemicalize.org: Adding chemistry to Web pages and predicted data and links to structures.
A. Allardyce, A. Stracz, D. Bonniot, F. Csizmadia Abstract
2:10 50 Using Campus Guides for leveraging Web 2.0 technologies and promoting the chemistry and life sciences information resources.
S. Baykoucheva Abstract
2:50   Intermission.
3:00 51 How the web has weaved a web of interlinked chemistry data.
A. J. Williams Abstract
3:40 52 What is the Internet doing to chemistry and our brains?
S. Heller Abstract

WEDNESDAY MORNING

Section A
Anaheim Convention Center
204 B

Internet and Chemistry: Social Networking - Cosponsored by YCC
H. Rzepa, Organizer
S. Bachrach, Organizer, Presiding
8:30 53 Bridging the gap: Publishing and consuming the scientific literature in a digital, device-agnostic world.
D. P. Martinsen Abstract
9:10 54 Open access in chemistry: Information wants to be free?
J. Kuras, B. Vickery, D. Kahn Abstract
9:50   Intermission.
10:00 55 OpenTox: An open-source web-service platform for toxicity prediction.
D. A. Gallagher, B. Hardy, S. Chawla Abstract
10:40 56 CAS Registry: Maintaining the gold standard for chemical substance information.
R. Schenck, J. Zabilski Abstract
11:20 57 Evolution of the science journal and the chemical publication.
H. S. Rzepa Abstract

Section B
Anaheim Convention Center
201C

General Papers
R. Bienstock, Organizer, Presiding
9:00   Introductory Remarks.
9:05 58 Collaborative QSAR analysis of Ames mutagenicity.
E. Muratov, D. Fourches, A. Artemenko, V. Kuz'min, G. Zhao, A. Golbraikh, P. Polischuk, E. Varlamova, I. Baskin, V. Palyulin, N. Zefirov, L. Jiazhong, P. Gramatica, T. Martin, F. Hormozdiari, P. Dao, C. Sahinalp, A. Cherkasov, T. Oberg, R. Todeschini, V. Poroikov, A. Zaharov, A. Lagunin, D. Filimonov, A. Varnek, D. Horvath, G. Marcou, C. Muller, L. Xi, H. Liu, X. Yao, K. Hansen, T. Schroeter, K. Muller, I. Tetko, I. Sushko, S. Novotarskyi, N. Baker, J. Reed, J. Barnes, A. Tropsha Abstract
9:25 59 How (not) to build a toxicity model.
A. C. Lee, R. Clark, M. Waldman, J. Chung, R. Fraczkiewicz, W. S. Woltosz Abstract
9:45 60 Metabolic site prediction using artificial neural network ensembles.
M. Waldman, R. Fraczkiewicz, J. Zhang, R. D. Clark, W. S. Woltosz Abstract
10:05 61 Withdrawn.
10:25   Intermission.
10:35 62 Use and results of using an online chemistry laboratory package in a large general chemistry course.
R. L. Nafshun Abstract
10:55 63 Reaction prediction as ranking molecular orbital interactions.
M. A. Kayala, C. A. Azencott, J. H. Chen, P. Baldi Abstract

WEDNESDAY AFTERNOON

Section A
Anaheim Convention Center
204 B

Internet and Chemistry: Social Networking - Cosponsored by YCC
H. Rzepa, Organizer
S. Bachrach, Organizer, Presiding
1:40 64 Automated semantic data embargo and publication by the CLARION project.
S. E. Adams, N. Day, J. Downing, B. Brooks, P. Murray-Rust Abstract
2:20 65 Chemical eCommerce.
K. Gubernator Abstract
3:00   Intermission.
3:10 66 Waiting on the Chemical Internet.
S. M. Bachrach Abstract
3:50 67 Rapid dissemination of chemical information for people and machines using Open Notebook Science.
J. Bradley, A. S. Lang Abstract