#237 - Technical Sessions

ACS National Meeting
March 22-26, 2009
Salt Lake City, UT

SUNDAY MORNING

Session A

Just Enough, Just in Time: How Engineers use Information for Everyday Problem Solving
Salt Palace Convention Center 254 A
Patricia Kirkwood, Organizer
9:00   Introductory Remarks
9:05 1 A career working with engineers and scientists: Lessons learned
Judith Siess - Abstract
9:35 2 Fulfilling specialized information needs of engineers
Diana Bittern- Abstract
10:05 3 Meeting the information needs of chemical engineering students
Ann D. Bolek - Abstract
10:35   Panel Discussion

SUNDAY

Session B

The Adoption and Use of the IUPAC InChI/InChIKey
Salt Palace Convention Center 251 F
Stephen R. Heller, Organizer
9:00   Introductory Remarks
9:05 4 The history, evolution, and adoption of the IUPAC InChI/InChIKey
Stephen R. Heller Stephen E. Stein, Dmitrii V. Tchekhovskoi, Igor V. Pletnev, Alan D. McNaught - Abstract - PDF
9:35 5 Going a mile InChI by InChI: Enabling online chemistry at ChemSpider
A J Williams - Abstract - PDF
10:05 6 Development and use of a molecular structure ontology
Chris L. Waller Henry E. Dayringer, Leiming Zhu, Matthias Nolte - Abstract - PDF
10:35   Intermission
10:50 7 Project prospect and the InChI
Colin R Batchelor - Abstract - PDF
11:20 8 InChI as a publishing application
Graeme Whitley Bernd Berger - Abstract - PDF
11:50   Lunch
2:00 14 Use and utility of InChI in PubChem
Evan Bolton - Abstract - PDF
2:30 15 InChI keys as standard global identifiers in chemistry web services
Russ Hillard Keith T Taylor - Abstract - PDF
3:00   Intermission
3:15 16 Chemical journal publishing in an online world
Jason Wilde - Abstract - PDF
3:45 17 InChI/InChIKey vs. NCI/CADD Identifiers: A comparison
Markus Sitzmann Igor V. Filippov, Marc C. Nicklaus - Abstract - PDF
4:15   InChI Panel Question & Answers

SUNDAY AFTERNOON

Session A

Finding a Common Vocabulary: Nanotechnology in Chemical Publication
Salt Palace Convention Center 254 A
Peter F. Rusch, Sarah Tegen, Penelope Lewis, Organizers
co-sponsored with NOM, NANO
1:30   Introductory Remarks
1:35 9 A systematic nomenclature for codifying engineered nanostructures
Warren C. W. Chan Darcy Gentleman - Abstract - PDF
2:05 10 Nanotech nomenclature in environmental sciences
Gopal Coimbatore - Abstract - PDF
2:35 11 Nanotechnology at CAS: Size matters
Roger J. Schenck - Abstract
3:05   Intermission
3:20 12 Patenting nanotechnology: Correlating size and language to describe nanotech inventions
Jeffrey A. Lindeman - Abstract
3:50 13 What is nanotechnology?
Peter Hartwell - Abstract
4:20   Panel Discussion

SUNDAY EVENING

CINF Scholarship for Scientific Excellence
Salt Palace Convention Center Ballroom J
Guenter Grethe, Organizer
6:30 18 Combining quantitative data and qualitative knowledge to score reaction energies
Chloe-Agathe Azencott Matthew A. Kayala, Pierre Baldi - Abstract
6:30 19 Multiobjective approach to optimizing scoring functions for docking
Iain P. Mott Peter Gedeck, Valerie J. Gillet - Abstract
6:30 20 Reaction simulation expert system for synthetic organic chemistry
Jonathan H. Chen Pierre Baldi - Abstract
6:30 21 Wavelet compression of GRID fields for similarity searching and virtual screening
Richard L. Martin Eleanor J. Gardiner, Valerie J. Gillet, Stefan Senger - Abstract
6:30 22 Where does the tetrazole ring belong? Insight to the binding pose of AT1 antagonists using homology modeling, molecular dynamics, and docking
N. J. Maximilian Macaluso Robert C. Glen - Abstract

MONDAY

Session A

Library Design, Search Methods and Applications of Fragment-Based Drug Design
Salt Palace Convention Center 254 A
Rachelle Bienstock, Alexander Tropsha, Organizers
Co-sponsored by COMP
8:30   Introductory Remarks
8:35 23 Fragment library design: What have we learned so far?
Ijen Chen Roderick E. Hubbard - Abstract
9:05 24 De novo design using reaction vectors: Application to library design
Valerie J. Gillet Hina Patel, Michael Bodkin, Beining Chen - Abstract
9:35 25 Virtual screening for fragment based drug discovery
Qiong Yuan Cynthia Liu, Fred Winer - Abstract
10:05   Intermission
10:20 26 Reagent-based fragment space for hit generation
Atipat Rojnuckarin Rocio Palma, Mark A. Ashwell - Abstract
10:50 27 LoFT: Focused library design using feature tree similarity
J. Robert Fischer Uta Lessel, Matthias Rarey - Abstract
11:20   Lunch
1:30   Introductory Remarks
1:35 33 Computational tools for fragment based drug design
A. Peter Johnson Zsolt Zsoldos, Aniko Valko, Vilmos Valko - Abstract
2:05 34 Design and application of fragment libraries for protein crystallography
John Badger - Abstract - PDF
2:35   Intermission
2:45 35 Docking small fragments using MCSS minimization
Jürgen Koska Eric Yan, Lakshmi S. Narasimhan, Qiyue Hu, Jim Na, Allister J. Maynard - Abstract
3:15 36 The discovery of AT7519 and AT9283 using fragment based drug design
Valerio Berdini - Abstract
3:45   Intermission
4:10   Open Meeting. CINF Division
4:25   Open Meeting. Committees on Publications and Chemical Abstracts Service

MONDAY EVENING

Sci-Mix
Salt Palace Convention Center Hall 5
Rajarshi Guha, Organizer
8:00pm 18 Combining quantitative data and qualitative knowledge to score reaction energies
Chloe-Agathe Azencott Matthew A. Kayala, Pierre Baldi - Abstract
8:00pm 19 Multiobjective approach to optimizing scoring functions for docking
Iain P. Mott Peter Gedeck, Valerie J. Gillet - Abstract
8:00pm 20 Reaction simulation expert system for synthetic organic chemistry
Jonathan H. Chen Pierre Baldi - Abstract
8:00pm 21 Wavelet compression of GRID fields for similarity searching and virtual screening
Richard L. Martin Eleanor J. Gardiner, Valerie J. Gillet, Stefan Senger - Abstract
8:00pm 22 Where does the tetrazole ring belong? Insight to the binding pose of AT1 antagonists using homology modeling, molecular dynamics, and docking
N. J. Maximilian Macaluso Robert C. Glen - Abstract
8:00pm 40 Clustering of NF-κB inhibitors by their interaction in the signaling pathway
Yogendra Patel Catherine Heyward, Professor Douglas B. Kell - Abstract

TUESDAY MORNING

Session A

Library Design, Search Methods and Applications of Fragment-Based Drug Design
Salt Palace Convention Center 254 A
Rachelle Bienstock, Alexander Tropsha, Organizers
Co-sponsored with COMP
8:30   Introductory Remarks
8:35 41 Molecular similarity searching using inference network
Ammar Abdo, Naomie Salim - Abstract - PDF
9:05 42 A fragment based de novo application in the context of the active site
Carsten Detering Holger Claußen, Marcus Gastreich - Abstract
9:35 43 Pharmacophore guided fragment based drug design for lead optimization
Scott D. Bembenek Shikha Varma-O'Brien - Abstract
10:05   Intermission
10:10 44 Fragment based docking and linking engine of eHiTS
Zsolt Zsoldos - Abstract
10:40 45 Druglike pieces for the virtual chemistry jigsaw puzzle: Toward optimized fragment spaces
Christof Wegscheid-Gerlach Jörg Degen, Hans Briem, Matthias Rarey, Andrea Zaliani - Abstract
11:10   Concluding Remarks
11:25   Lunch

TUESDAY AFTERNOON

Session A

Adaptive Scoring Functions
Salt Palace Convention Center 254 A
Dimitris K. Agrafiotis, Eric Martin, Organizers
Co-sponsored with CSA Trust, COMP
2:00   Introductory Remarks
2:05 51 Force field based scoring of protein-ligand binding affinities
Johan Aqvist - Abstract - PDF
2:40 52 Structure based drug design and LIE models for GPCRs
Peter Kolb Daniel M. Rosenbaum, Anne Marie Munk Jorgensen, John J. Irwin, Brian K Shoichet, Brian K. Kobilka - Abstract - PDF
3:15 53 Learning scoring function parameters from binary data
Markus HJ. Seifert - Abstract - PDF
3:50   Intermission
4:05 54 2-D and 3-D adaptive scoring functions for iterative kinase medium-throughput screening (ikMTS) with Profile-QSAR and AutoShim
Eric J. Martin David C. Sullivan, Prasenjit Mukherjee - Abstract - PDF
4:40 55 Combining quantitative data and qualitative knowledge to score reaction energies
Chloe-Agathe Azencott Matthew A. Kayala, Pierre Baldi - Abstract - PDF

TUESDAY

Section B

Applications of Crystal Structure Information in Pharmaceutical Materials Development
Salt Palace Convention Center 251 F
Bill Town, Frank H. Allen, Organizers
Co-sponsored with COMP, CHAL, MEDI
8:30   Introductory Remarks
8:35 46 Application of computational methods in pharmaceutical solid form selection
Robert Docherty - Abstract
9:05 47 Investigating crystal engineering principles using a data set of pharmaceutical cocrystals
Peter A. Wood - Abstract - PDF
9:35 48 Cocrystal design and packing analysis based on a family of crystal structures containing a common molecule
Scott L Childs - Abstract - PDF
10:05   Intermission
10:15 49 Hydrogen bond propensities: Knowledge-based predictions to aid solid form selection
Peter T. A. Galek - Abstract - PDF
10:45 50 Crystal structure prediction: A decade of blind tests
Frank JJ. Leusen - Abstract - PDF
11:15   Lunch
2:00 56 Drug development and solid form selection: Multicomponent crystals
William Jones - Abstract - PDF
2:30 57 Supramolecular heterosynthons and their role in cocrystal design
Mike Zaworotko Miranda L Cheney, David Weyna - Abstract - PDF
3:00 58 Cambridge Structural Database analysis of complementary molecular properties in cocrystals
László Fábián - Abstract - PDF
3:30   Intermission
3:40 59 Applications of the CSD to structure determination from powder data
Alastair J. Florence Ryan Taylor, Norman Shankland, Kenneth Shankland - Abstract - PDF
4:10 60 Pharmaceutical crystal forms at the dynamic intersection of science and intellectual property law
Andrew V. Trask - Abstract
4:40   Concluding Remarks

WEDNESDAY

Section A

Adaptive Scoring Functions
Salt Palace Convention Center 254 A
Dimitris K. Agrafiotis, Eric Martin, Organizers
8:30   Introductory Remarks
8:35 61 Developing scoring functions for a class of proteins
C. M. Venkatachalam Shikha Varma-O/Brien, Tedman J. Ehlers, Jurgen Koska - Abstract
9:10 62 Development of novel iterative knowledge-based scoring functions for protein-ligand and protein-protein interactions
Xiaoqin Zou - Abstract
9:45   Intermission
10:00 63 eHiTS scoring function
Zsolt Zsoldos Danni Harris - Abstract - PDF
10:35 64 Development of scoring functions for computing protein-ligand binding affinities
Richard A. Friesner - Abstract - PDF
11:10 65 Development of scoring functions for computing protein-ligand binding affinities
Richard A. Friesner - Abstract - PPT
11:45   Lunch
2:00   Introductory Remarks
2:05 70 Adaptive scoring for comparing ligand binding sites and predicting binding modes and affinities
Leslie A. Kuhn Matthew E. Tonero, Jeffrey R. Van Voorst, Mária I. Závodszky - Abstract
2:40 71 Avoiding pitfalls in molecular docking
Sally Ann Hindle Carsten Detering, Marcus Gastreich, Holger Claußen - Abstract
3:15   Intermission
3:30 72 Designing drugs against multiple parameters: Scoring functions for multiparameter ligand based de novo design
Brian B. Masek Karl M. Smith, Stephan C. Nagy, James R. Damewood, Charles L. Lerman - Abstract
4:05 73 Scoring synthetic feasibility: A very different problem
A. Peter Johnson Krisztina Boda, Glenn J. Myatt, J. Christian Baber - Abstract - PDF

TUESDAY MORNING

Section B

Science in the Service of Genealogy
Salt Palace Convention Center 251 F
C. Huber, Organizer
9:00 66 Navigating the Family History Archive: Digitizing the Family History Library collection
Dennis L. Meldrum Jeri Jump - Abstract
9:30 67 Understanding genetic genealogy and the importance of DNA databases
Max Blankfeld Bennett Greenspan - Abstract
10:00 68 Identification of the remains found at the crash site of Northwest Flight 4422 using forensic genealogy and DNA analysis
Colleen Fitzpatrick Odile Loreille - Abstract
10:30 69 How the Pilgrims brought colon cancer to the New World and how Utah Population Database outed them
Deborah W. Neklason Jeffery Stevens, Kenneth Boucher, Richard Kerber, Geraldine Mineau, Randall Burt - Abstract

TUESDAY AFTERNOON

Section B

General Papers
Salt Palace Convention Center 251 F
Rajarshi Guha, Organizer
2:00   Introductory Remarks
2:05 74 Text mining for chemistry and building a public platform for document markup
A J Williams - Abstract - PDF
2:30 75 Extending the scope of journal articles: Certifying and publishing experimental data
Irina Sens Jan Brase, Susanne Haak, Guido F. Herrmann - Abstract - PDF
2:55 76 Ontologies for nanotechnology
Colin R Batchelor - Abstract - PDF
3:20   Intermission
3:30 77 Pistoia alliance: Emerging cross pharma collaboration
Ashley George Debra Igo, Kevin Hebbel, Nick Lynch, Thomas Mueller, Matthias Nolte, Chris L. Waller - Abstract
3:55 78 Cleaning up chemistry for the pharma industry: Delivering a flexible platform for interrogating the FDA DailyMed website
A. Williams Rudy Potenzone - Abstract - PDF
4:40 79 The use of EPA software and Scranton University green chemistry web page in the green engineering course in Universidad de los Andes
Gabriel Camargo, Astrid Altamar Francisco Segura, Joaquin E Tirano - Abstract

THURSDAY

Section A

General Papers
Salt Palace Convention Center 251 F
Rajarshi Guha, Organizer
8:30   Introductory Remarks
8:35 80 Building blocks for automated elucidation of metabolites: Machine learning methods for NMR prediction
Christoph Steinbeck Stefan Kuhn, Steffen Neumann, Björn Egert, Gilleain Torrance - Abstract - PDF
9:00 81 Development of test systems for pharmacophore elucidation
Eleanor J. Gardiner Jason C. Cole, Valerie J. Gillet, Robin Taylor - Abstract - PDF
9:25 82 Integrating LSQ, PLS and robust regression visualization to find best QSPR models
George D. Purvis III David T. Stanton - Abstract - PDF
9:50   Intermission
10:05 83 Automated compound submission and active learning using HT-ADME in silico models
Rishi R. Gupta Eric M. Gifford, Matthew Troutman - Abstract
10:30 84 Reaction simulation expert system for synthetic organic chemistry
Jonathan H. Chen Pierre Baldi - Abstract - PDF
10:30 85 A BLAST-like tool for chemoinformatics and drug discovery
Pierre Baldi - Abstract - PDF
10:30 86 Binding of alkali metal cations (Li+, Na+ and K+) with mono- and bi-cyclic ring fused benzenes: A theoretical study
T. C. Dinadayalane Jerzy Leszczynski - Abstract - PDF

 

 

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