TECHNICAL PROGRAM - American Chemical Society Publications

CINF TECHNICAL PROGRAM
11:00 10. Don’t forget the qualitative: Including
focus groups in the collection assessment
process. S. Shepherd,
T. M. Vogel
Social Networking: The Next Generation
Sponsored by CHED, Cosponsored by CINF
and YCC
Tautomers and Biology
Computer Handling of Tautomers
Sponsored by COMP, Cosponsored by CINF,
MEDI, and PHYS
SUNDAY AFTERNOON
Section A
Boston Convention & Exhibition Center
Room 156A
Data-intensive Drug Design Cosponsored by
COMP
J. Van Drie, Organizer, Presiding
1:45 Introductory Remarks
1:50 11. Strategies for the identification and
generation of informative compound sets.
M. S. Lajiness
2:15 12. Public-domain data resources at
the European Bioinformatics Institute and
their use in drug discovery. C. Steinbeck
2:40 13. Decision making in the face of
complicated drug discovery data using
the Novartis system for virtual medicinal
chemistry (FOCUS). D. Chin
3:05 14. Integrating chemical and biological
data: Insights from 10 years of VERDI.
S. Roberts, W. P. Walters,
R. McLoughlin, P. Gabriel, J. Willis,
T. Kramer
3:30 Intermission
3:45 15. Collaborative database and computational
models for tuberculosis drug
discovery decision making. S. Ekins,
J. Bradford, K. Dole, A. Spektor,
K. Gregory, D. Blondeau, M. Hohman,
B. A. Bunin
4:10 16. Data drive life sciences: The Pyramids
meet the Tower of Babel. R. Guha
4:35 17. Design principles for diversity-oriented
synthesis: Facilitating downstream
discovery with upfront design.
L. Marcaurelle
5:00 18. Overview: Data-intensive drug design.
J. H. Van Drie
Section B
Boston Convention & Exhibition Center
Room 155
Assessing Collections & Information
Resources in Science & Technology
Financially supported by SLA CHEM
E. Kajosalo, Organizer, Presiding
2:00 19. Data-driven development: How
ACS Publications uses data to enhance
products and services, and respond to
customer needs. M. Blaney, S. Rouhi
2:25 20. Objective collections evaluation using
statistics at the MIT Libraries.
M. Willmott, E. Kajosalo
2:50 21. Getting the biggest bang for your
buck: Methods and strategies for managing
journal collections. G. Baysinger
3:15 22. Taking a collection down to its elements:
Using various assessment techniques
to revitalize a library. L. Solla
3:40 Panel Discussion
Scripting & Programming
HPC on the Cheap Sponsored by COMP,
Cosponsored by CINF
Social Networking: The Next Generation
Sponsored by CHED, Cosponsored by CINF
and YCC
Using Waters Explicitly in Drug Discovery
Theory and Methods Sponsored by COMP,
Cosponsored by CINF and MEDI
28–TECH
‡ Cooperative Cosponsorship
SUNDAY EVENING
Westin Boston Waterfront
Harbor Ballroom I
2010 CINF Scholarship for Scientific
Excellence Financially supported by FIZ
Chemie Berlin
G. Grethe, Organizer
6:30–9:30
23. Predicting specific inhibition of cyclophilins
A and B using docking, growing, and
free energy perturbation calculations.
S. V. Sambasivarao, O. Acevedo
24. Using aggregative web services for drug
discovery. Q. Zhu, M. S. Lajiness,
D. J. Wild
25. Semantifying polymer science using ontologies.
E. O. Cannon, A. Nico,
P. Murray-Rust
26. Toxicity reference database (ToxRefDB)
to develop predictive toxicity models and
prioritize compounds for future toxicity
testing. H. Tang, H. Zhu, L. Zhang,
A. Sedykh, A. Richard, I. Rusyn,
A. Tropsha
27. OrbDB: A database of molecular orbital
interactions. M. A. Kayala,
C. A. Azencott, J. H. Chen, P. F. Baldi
28. Novel approach to drug discovery integrating
chemogenomics and QSAR modeling:
Applications to anti-Alzheimer’s
agents. R. Hajjo,S.Wang,B.L.Roth,
A. Tropsha
29. Cheminformatics improvements by combining
semantic web technologies, cheminformatical
representations, and chemometrics
for statistical modeling and
pattern recognition. E. L. Willighagen
30. Prediction of consistent water networks
in uncomplexed protein binding sites
based on knowledge-based potentials.
M. Betz, G. Neudert, G. Klebe
31. Functional binders for non-specific binding:
Evaluation of virtual screening methods
for the elucidation of novel transthyretin
amyloid inhibitors. C. J. Simões,
T. Mukherjee, R. M. Jackson, R. M. Brito
MONDAY MORNING
Section B
Boston Convention & Exhibition Center
Room 155
Semantic Web in Chemistry
OWL Chemical Ontologies Cosponsored by
COMP
E. Willighagen, Organizer
M. Braendle, Organizer, Presiding
8:30 32. Using the oreChemexperiments ontology:
Planning and enacting chemistry.
J. G. Frey, M. I. Borkum, C. Lagoze,
S. J. Coles
9:15 33. CHEMINF: Community-developed
ontology of chemical information and algorithms.
L. L. Chepelev, J. Hastings,
E. Willighagen, N. Adams, C. Steinbeck,
P. Murray-Rust, M. Dumontier
9:45 Intermission
10:00 34. Chemical entity semantic specification:
Knowledge representation for efficient
semantic cheminformatics and facile
data integration. L. L. Chepelev,
M. Dumontier
10:30 35. Semantic assistant for lipidomics
researchers. A. Kouznetsov, R. Witte,
C. J. Baker
11:00 36. ChemicalTagger: A tool for semantic
text-mining in chemistry.
L. Hawizy, D. M. Jessop, P. Murray-Rust
Section A
Boston Convention & Exhibition Center
Room 156A
The Journal of Chemical Information and
Modeling’s 50th Anniversary Symposium
Cosponsored by COMP
W. Jorgensen, Organizer, Presiding
8:45 Introductory Remarks
8:55 37. From canonical numbering to the
analysis of enzyme-catalyzed reactions:
32 years of publishing in JCIM (JCICS).
J. Gasteiger, J. Gasteiger
9:25 38. Fifteen years of JCICS. G. W. Milne
9:55 39. Fifteen years in chemical informatics:
Lessons from the past, ideas for the
future. D. Agrafiotis
10:25 Intermission
10:40 40. Applications of wavelets in virtual
screening. V. Gillet, R. Martin,
E. Gardiner, S. Senger
11:10 41. Privileged substructures revisited:
Target community-selective scaffolds.
J. Bajorath
11:40 42. Automated retrosynthetic analysis:
An old flame rekindled. P. Johnson,
A. P. Cook, J. Law, M. Mirzazadeh,
A. Simon
Tautomers and Biology
Predictions of Tautomer Ratios Sponsored
by COMP, Cosponsored by CINF, MEDI, and
PHYS
The Community Structure-Activity
Resource (CSAR) Scoring Challenge
Sponsored by COMP, Cosponsored by BIOL,
CINF, and MEDI
MONDAY AFTERNOON
Section B
Boston Convention & Exhibition Center
Room 155
Wheres the Good Stuff? Consumer Health
Information, and Social Networking
Resources and Services Cosponsored by
CHED
A. Twiss-Brooks, Organizer, Presiding
1:00 43. Dietary supplements: Free evidence-based
resources for the cautious
consumer. B. Erb
1:25 44. What lessons learned can we generalize
from evaluation and usability of a
health website designed for lower literacy
consumers? M. J. Moore,R.G.Bias
1:50 45. National Library of Medicine resources
for consumer health information.
M. Eberle
2:15 46. Better prescription for information:
Dietary supplements online.
G. Y. Hendler
Section A
Boston Convention & Exhibition Center
Room 156A
Semantic Web in Chemistry
RDF/OWL Applications Cosponsored by
COMP
M. Braendle, Organizer
E. Willighagen, Organizer, Presiding
1:15 47. Overview of the linking open drug
data task. E. Prudhommeaux,
E. Willighagen, S. Stephens
2:00 48. Control, monitoring, analysis and
dissemination of laboratory physical
chemistry experiments using semantic
web and broker technologies. J. G. Frey,
S. Wilson
2:30 Intermission
2:45 49. Semantic analysis of chemical patents.
D. M. Jessop, L. Hawizy,
P. Murray-Rust, R. C. Glen
3:15 50. Data mining and querying of integrated
chemical and biological information
using Chem2Bio2RDF. D. J. Wild,
B. Chen, Y. Ding, X. Dong, H. Wang,
D. Jiao, Q. Zhu, M. Sankaranarayanan
3:45 51. Mining and visualizing chemical
compound-specific chemical-gene/disease/pathway/literature
relationships.
Q. Zhu, P. Purohit, J. Youl Choi, S. Bae,
J. Qiu, Y. Ding, D. Wild
4:15 Intermission
4:20 CINF Open Meeting
4:30 Open Meeting. Committees on Publications
and Chemical Abstracts Service
Section B
Boston Convention & Exhibition Center
Room 155
CINFlash
Can You Present Faster Than a
Femtosecond Laser?
R. Guha, Organizer, Presiding
2:45 Panel Discussion
The Community Structure-Activity
Resource (CSAR) Scoring Challenge
Sponsored by COMP, Cosponsored by BIOL,
CINF, and MEDI
The Journal of Chemical Information and
Modeling’s 50th Anniversary Symposium
Sponsored by COMP, Cosponsored by CINF
Using Waters Explicitly in Drug Discovery
Characterization and Applications
Sponsored by COMP, Cosponsored by CINF
and MEDI
MONDAY EVENING
Boston Convention & Exhibition Center
Hall C
Sci-Mix
R. Guha, Organizer
8:00–10:00
2, 6, 20, 28, 31. See previous listings.
78, 91. See subsequent listings.
TUESDAY MORNING
Section A
Boston Convention & Exhibition Center
Room 156A
Herman Skolnik Award Symposium
The Marriage, or at Least Dating, of
Molecular Simulation and Modeling with
QSAR Analysis: Exploring Chemometric
Methods
E. X. Esposito, Organizer
A. Hopfinger, Organizer, Presiding
8:15 Introductory Remarks
8:30 52. What makes polyphenols good antioxidants?
Alton Brown, you should take
notes. . . E. X. Esposito
9:15 53. Engineering and 3D protein-ligand
interaction scaling of 2D fingerprints.
J. Bajorath
10:00 Intermission
10:15 54. In silico binary QSAR models
based on 4D-fingerprints and MOE descriptors
for prediction of hERG blockage.
Y. Tseng
11:00 55. Telling the good from the bad and
the ugly: The challenge of evaluating
pharmacophore model performance.
R. D. Clark
Tautomers and Biology
Tautomers and Macromolecule-ligand
Complexes Sponsored by COMP,
Cosponsored by CINF, MEDI, and PHYS
The Community Structure-Activity
Resource (CSAR) Scoring Challenge
Sponsored by COMP, Cosponsored by BIOL,
CINF, and MEDI
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