#234 - Technical Sessions

ACS National Meeting
August 19-23, 2007
Boston, MA

SUNDAY

Session A

Drug Profiling
Boston Convention and Exhibition Center (BCEC) 252A
Alexander Tropsha, Christopher A. Lipinski, Organizers
co-sponsored with MEDI, BIOHW
8:25   Introductory Remarks
8:30 1 Mining the receptorome: A powerful approach for predicting efficacies and side-effects of repositioned medications
B. L. Roth - Abstract
8:55 2 Side effect profile prediction: Computational tackling of big pharma's worst nightmare at an early stage
J. Scheiber J. L. Jenkins, A. Bender, S. Whitebread, J. Hamon, L. Urban, K. Azzaoui, J. H. Nettles, M. Glick, J. W. Davies- Abstract
9:20 3 Development of high-throughput repurposing technologies
J. Prous Jr. D. Aragones - Abstract
9:45 4 Use of integrative pharmacology in drug repositioning
T. Barnes - Abstract - PDF
10:10   Intermission
10:30 5 Transcriptional connectivity map for biomedical discovery
J. Lamb - Abstract
10:55 6 GAUDI: An integrated tool for navigating through the small molecule - target protein space
T. I. Oprea J. Mestres - Abstract - PPT - MP3
11:20 7 Relating protein pharmacology by ligand chemistry
J. J. Irwin M. Keiser, B. L. Roth, B. Armburster, P. Ernsberger, B. K. Shoichet - Abstract - PDF - MP3
3:00 8 Hypothesis-driven drug reprofiling based on a novel systems biology approach.
F. S. Young - Abstract - PPT - MP3
12:10   Lunch Break
2:00 14 MLR-1023: A drug candidate for type II diabetes with a novel molecular target discovered by using an in vivo drug repositioning approach
M. S. Saporito C. A. Lipinski, A. Ochman, D. Koemer, J. Batten, A. Reaume - Abstract
2:25 15 Construction of a virtual library of endocrine disruptors for in silico target fishing
C. Laggner L. G. Nashev, D. Schuster, T. Langer, A. Odermatt - Abstract - PPT - MP3
2:50 16 Emergency discovery of novel antimicrobials among known drugs in response to new and re-emerging infectious threats
A. Cherkasov - Abstract - PPT
3:15 17 Effective and rapid bio-activity profiling using pharmacophore-based parallel screening
T. Langer T. M. Steindl, D. Schuster, J. Kirchmair, R. Hoffmann, C. Laggner, G. Wolber - Abstract - PDF - MP3
3:40   Intermission
4:00 18 Knowledge-based prediction for alternate indications and targets for known drugs.
A. W. E. Chan J. P. Overington - Abstract - PDF - MP3
4:25 19 Synergistic advantages of drug reprofiling and clinical trial offshoring in India
J. Maki - Abstract - PPT - MP3
4:50 20 Drug reprofiling platform as a risk leverage strategy in drug discovery
A. Mochizuki - Abstract
5:15 21 Taking advantage of therapeutic switching: commercialisation in a world of generic substitution
D. Cavalla - Abstract

SUNDAY

Session B

E-Books for Chemistry Research and Instruction
Boston Convention and Exhibition Center (BCEC) 251
Charles F. Huber, Organizers
co-sponsored with CHED
9:00 9 CRC Handbook of Chemistry and Physics: E-book and beyond
F. Macdonald D. R. Lide, R. Morris - Abstract
9:30 10 Challenges in building e-books collections
A. Twiss-Brooks - Abstract - PPT - MP3
10:00 11 Doing 18th century chemistry in the 21st century: the value of 18th and 19th century digitized books and journals
S. A. Koch - Abstract
10:30 12 eBook customers and product design
C. F. Wain - Abstract
11:00 13 Expect at least six times more usage from e-books than the print version: The acquisitions and usage of a large e-book collection at Texas A&M University
K. M. Jackson R. Kimball, G. Ives - Abstract
11:30   Lunch Break
2:00 22 Improving cross-searchability of interactive e-books in Knovel Library by normalizing chemical data
S. I. Gurke - Abstract
2:30 23 Aligning authors, publishers, and customers - finding the right solution for eBooks in chemistry
M. Forster - Abstract
3:00 24 E-Books in chemistry: Are they being used?
B. Thomsett-Scott - Abstract
3:30 25 Transformation of reference books in chemistry from print to electronic: What works and what doesn't
M. Lafferty - Abstract
4:00   Panel Discussion

MONDAY

Session A

Herman Skolnik Award Symposium
Boston Convention and Exhibition Center (BCEC) 252A
R. S. Pearlman, O. F. Guner, A. Rusinko III, Organizers; A. Rusinko III, , O. F. Guner, Presiding
Co-sponsored by COMP
8:30 26 Fractal properties of representations of chemical libraries
M. Grigorov - Abstract
9:00 27 Recent trends in library design: "rational design" revisited
D. Schnur C. L. Cavallaro - Abstract - PPT
9:30 28 Generating diverse and biologically relevant ensembles of ligand conformers: Addressing flexible rings using a generalized knowledge-based approach
B. B. Masek R. Dorfman, K. M. Smith, R. D. Clark - Abstract
10:00   Intermission
10:30 29 Ligand based virtual screening using BCUT descriptors
U. Lessel - Abstract
2:30 30 ChemModLab: A Web-based cheminformatics modeling laboratory
S. S. Young A. D. Brooks, W. Welch, M. G. Khaledi, D. Hawkins, K. Patil, G. W. Howell, R. T. Ng, M. T. Chu, J. M. Hughes-Oliver - Abstract - PPT - MP3
3:00 31 Bridging the gap between discovery data and development decisions
J. M. Skell - Abstract - PPT - MP3
12:00 531 CINF Luncheon: "Visualizing Wikipedia: A Tale of Life, Love, and Bureaucracy"
Fernanda B. Viégas, Martin Wattenberg - PDF - MP3
3:30 32 CONCORD and early 3D Search systems.
A. Rusinko III K. M. Smith - Abstract
2:00 33 Application of DiverseSolutions (DVS) in the establishment and validation of a target class-directed chemistry space
E. L. Stewart P. J. Brown, J. A. Bentley, T. M. Willson - Abstract - PPT - MP3
2:30 34 Flexible ligand alignment protocols and their use in de novo design
J. R. Damewood C. L. Lerman - Abstract
3:00 35 Cheminformatics for computational chemistry and computer-aided molecular discovery
R. S. Pearlman Y. Wu, K. M. Smith, B. B. Masek - Abstract - PPT - MP3"
4:05   Award Presentation
4:10   Intermission
4:15   Open Meeting. CINF Division
4:30   Open Meeting. Committees on Publications and Chemical Abstracts Service

MONDAY

Sci-Mix
Boston Convention and Exhibition Center (BCEC) Exhibit Hall - C, Poster
L. R. Solla, G. Grethe, Organizer
8:00 36 Molecular profiling of inhibitor analogs of Indinavir and the HIV mutation pattern
B. Bhhatarai R. Garg - Abstract - PPT - MP3"
8:00 37 Pharmacodynamic modeling of C2 symmetric HIV-1 protease inhibitors
R. C. Kasara R. Garg - Abstract
8:00 38 Proper use of cross-validation while descriptor-thinning: Naïve versus true q2
R. Natarajan S. C. Basak, D. M. Hawkins, J. KarakerAbstract
8:00 39 Using a chatbot to access chemical information
D. Jiao - Abstract
8:00 40 Revised chemical component dictionary for the Worldwide Protein Data Bank
M. Yousufuddin D. Dimitropoulos, Z. Feng, J. Ory, H. Sun, J. Westbrook, K. Henrick, H. Berman - Abstract
8:00 41 Systematic, automated analysis of solubilising groups in oral drugs
P. N. Mortenson M. S. Congreve, C. W. Murray - Abstract
8:00 42 MUT-HIV: Mutation database of HIV proteases
R. Garg S. A. Reddy, X. Zhang, A. R. Hadeagh - Abstract
8:00 43 Desktop cheminformatics: A new free application for end users
T. Dudgeon P. Hamernik, G. Priok, S. Dorant, F. Csizmadia - Abstract
8:00 69 Phylochemical Tree" for drug targets: Putting biological activities into context via ligand-based similarity measures
A. Bender J. L. Jenkins, J. W. Davies - Abstract
8:00 71 Combining natural language processing with substructure search for efficient mining of scientific literature
S. K. Dogra R. Hariharan - Abstract
8:00 75 Scoring function to rank pharmacophoric alignments and its application to h1 antagonists
T. H. Huynh Buu G. Wolber, T. Langer, P. Lackner, G. Lirk - Abstract
8:00 80 PIME: A quantitative predicting application to find the isoelectric points for peptides
D. Li - Abstract
8:00 84 An address book for chemical space: The Chemical Structure Lookup Service (CSLS)
M. Sitzmann I. V. Filippov, W -D. Ihlenfeldt, M. C. Nicklaus - Abstract

TUESDAY MORNING

Going With the Information Flow: Chemical Abstracts Service 100th Anniversary Presidential Symposium
Boston Convention and Exhibition Center (BCEC) 205 A/B
Janice E. Mears, Eric Shively, Mary Virginia Orna, Organizers; Mary Virginia Orna, Presiding
8:30   Introductory Remarks
M.V. Orna
8:35 6 An impressionistic look at the history of CAS
Robert J. Massie - Abstract
9:10 7 The CAS database: Back to the future
Catharina Maulbecker - Abstract
9:45 8 The importance of CAS to the world's scientists
Hideaki Chihara - Abstract
10:20 9 Chemical Abstracts service: Its role in the history and evolution of scientific information
Bonnie Lawlor - Abstract
10:55 10 SciFinder: It's part of the R&D process
Damon Ridley - Abstract
11:30   Concluding Remarks
C.T. Hunt, ACS President

TUESDAY AFTERNOON

Session A

Chemical Logistics and Informatics Challenges for Companies Small, Medium and Large I Know the Data is Around Here Somewhere
Boston Convention and Exhibition Center (BCEC) 252A
T. Wright, Mitchell A. Miller, Organizers
Co-sponsored with SCHB, BMGT
2:00   Introductory Remarks
2:05 44 Decision making for research informatics: Technical, financial and organizational considerations and method
G. Fond - Abstract
2:30 45 Chemical Compliance Analytical System (C-CAS)
G. R. Thompson - Abstract - PPT - MP3
2:55 46 Chemistry informatics in academic laboratories
M. P. Hudock - Abstract - PPT - MP3
3:20 47 Complete chemical inventory management
R. D. Feinstein J. Moeder, B. Daniel, A. Reum, G. Fond - Abstract
3:45 48 Developing proprietary systems in a small company environment
C. Nair - Abstract
4:10 49 Outsourcing of discovery informatics -the new Indian model
E. A. Jamois S. Subramaniam - Abstract
4:35 50 Chemical inventory services
J. Jegla M. A. Miller - Abstract
5:00 51 Use of Chem SW CisPro for inventory and MSDS management
S. C. Boito - Abstract - PPT

TUESDAY AFTERNOON

Section B

Chemical Information Education Round Table
Boston Convention and Exhibition Center (BCEC) 251
Susan K. Cardinal, Andrea B. Twiss-Brooks, Organizers
Co-sponsored with CHED
2:00   Introductory Remarks
2:05 52 Partnering with the libraries: Chemical information instruction for a large freshmen core chemistry course
A. Locknar, D. R. Sadoway - Abstract - PPT - MP3
2:35 53 Providing for graduate student information needs at a large research university
J. R. Garritano - Abstract - PPT - MP3
3:05 54 Chemical information course at a small public liberal arts college
A. K. Hovland - Abstract - PPT - MP3
3:35 55 Undergraduate cooperative access to information resources
R. G. Landolt - Abstract
4:05   Panel Discussion

WEDNESDAY

Section A

Cheminformatics Techniques in Bioinformatics-Related Applications
Boston Convention and Exhibition Center (BCEC) 252A
R. Guha, Organizer
Co-sponsored with COMP, BIOHW
9:00   Introductory Remarks
9:05 56 Bio- and chem-Informatics: Where do the twain meet?
N. Sukumar C. M. Breneman, K. P. Bennett, C. Bergeron, T. Hepburn, C. M. Sundling, S. Garde, R. Godawat, I. Manjrekar, M. McLellan, M. Krein - Abstract
9:35 57 Enabling systems biology: Automated elucidation of metabolite structures
C. Steinbeck M. Rojas, T. Helmus, E. Willighagen, S. Kuhn - Abstract
10:05 58 Genome scale enzyme-metabolite and drug-target interaction predictions using Support Vector Machines
J -L. Faulon - Abstract - PDF
10:35   Intermission
10:50 59 Structural similarity of binding sites in analogous enzymes
S. Vajda Y. Shen, D. Beglov, R. Brenke, D. Kozakov - Abstract - PDF - MP3
11:20 60 Using reaction mechanism to measure enzyme similarity
N. M. O'Boyle G. L. Holliday, D. E. Almonacid, J. B. O. Mitchell - Abstract - PPT
11:50   Lunch Break
1:30   Introductory Remarks
1:35 67 Development of mathematical biodescriptors for proteomics maps
S. C. Basak B. D. Gute - Abstract
2:05 68 Prediction of small molecule targets based on protein domains: Extrapolation into unknown target space
J. L. Jenkins A. Bender, D. Mikhailov - Abstract
2:35 69 Phylochemical Tree" for drug targets: Putting biological activities into context via ligand-based similarity measures
A. Bender J. L. Jenkins, J. W. Davies - Abstract
3:05   Intermission
3:20 70 Structural genomics approach to the assessment of biologically relevant diversity of compound collections
J. O. Ebalunode Z. Ouyang, J. Liang, W. Zheng - Abstract
3:50 71 Combining natural language processing with substructure search for efficient mining of scientific literature
S. K. Dogra R. Hariharan - Abstract - PPT - MP3
4:20 72 Methods for effective virtual screening and scaffold-hopping in chemical compounds
N. Wale G. Karypis, I. A. Watson - Abstract - PPT - MP3
4:50 73 Bioinformatics to chemistry to therapy: Some case studies deriving information from the literature
D. Walter - Abstract - PDF

WEDNESDAY

Section B

Intellectual Property and Licensing
Boston Convention and Exhibition Center (BCEC) 251
Pamela J. Scott, Organizer
9:00   Introductory Remarks
9:05 61 Introduction to licensing chemical technology and intellectual property
B. C. Meadows - Abstract
9:35 62 Licensing and technology transfer: An academic perspective
T. Herlihy - Abstract - PPT - MP3
10:05 63 Licensing and technology transfer: Planning for the future
C. M. Sorensen - Abstract
10:35 64 Role of information management in pharmaceutical licensing and partnering
S. Wang - Abstract
11:05 65 Government and academic issues on IP rights and licensing in Europe
S. R. Adams - Abstract - HTML
11:35 66 Impact of recent court decisions and intellectual property trends on licenses and agreements
P. Waller - Abstract - PPT - MP3
12:05   Discussion

THURSDAY

Section A

General Papers
Boston Convention and Exhibition Center (BCEC) 252A
Leah R. Solla, Organizer
8:30 74 Automated generation of pharmacophore type constraints to improve FlexX docking
A. Volkamer T. Lengauer, A. Kämper - Abstract
8:55 75 Scoring function to rank pharmacophoric alignments and its application to h1 antagonists
T. H. Huynh Buu G. Wolber, T. Langer, P. Lackner, G. Lirk - Abstract
9:20 76 New approaches to 3D pharmacophore searches in virtual screening for bioactive molecules
Y. Podolyan G. Karypis - Abstract
9:45 77 Plate cherry picking: A novel semi-sequential screening paradigm for cheaper, faster, information-rich compound selection
M. Glick - Abstract
10:10 78 On some aspects of validation of predictive QSAR models
K. Roy J. T. Leonard, P. P. Roy - Abstract
10:35 79 Tailoring molecular similarity metrics for property estimation
B. D. Gute S. C. Basak, D. M. Hawkins - Abstract
11:00 80 PIME: A quantitative predicting application to find the isoelectric points for peptides
D. Li - Abstract
11:25 81 Learning optimum Decision Trees: Influence of parameter choice and feature selection
S. - Abstract
11:50   Lunch Break
1:30 82 Evaluation of 3D descriptors in virtual screening
X. Ning G. Karypis - Abstract
1:55 83 Relative chirality index: Novel approach for the numerical characterization of molecular chirality
R. Natarajan S. C. Basak - Abstract
2:20 84 An address book for chemical space: The Chemical Structure Lookup Service (CSLS).
M. Sitzmann I. V. Filippov, W -D. Ihlenfeldt, M. C. Nicklaus - Abstract
2:45 85 Spectral reference databases: Traditional, open access, or somewhere in between?
G. M. Banik L. Collins, M. Scandone, T. Abshear - Abstract
3:10 86 Protein-ligand interaction fingerprints: Method, user interface and case studies
A. M. Clark - Abstract
3:35 87 Using the PDBML schema to disambiguate PDB files
H. J. Feldman - Abstract
4:00 88 Visualizing biological activity profiles using target affinity maps
F. Bendix V. Sladariu, T. Langer, G. Wolber - Abstract
4:25 89 Tautomer and conformer focusing in structure-based drug discovery
H. Zhu - Abstract

 

 

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