#236 - Technical Sessions

ACS National Meeting
August 17-21, 2008
Philadelphia, PA

SUNDAY MORNING

Session B

Pioneers of Chemical Information
C. F. Huber, Organizer
co-sponsored with HIST
8:40   Introductory Remarks
8:45 1 Chemical encyclopedists: The prehistory of databases
B. Charton - Abstract
9:10 2 M. G. Mellon's Chemical Publications: Their Nature and Use : Five editions, six decades
Adrienne W. Kozlowski- Abstract
9:35 3 Peter Norton: A life in chemical indexing
Bob Stembridge Gez Cross - Abstract
10:00   Intermission
10:15 4 Philip Sadtler: Founder of analytical informatics--in the era of punch cards
Gregory M. Banik Marie Scandone - Abstract
10:40 5 Rise and fall of British Chemical Abstracts
Helen Cooke - Abstract
11:05 6 Science of structural revolutions: August Kekulé and chemical representation - WITHDRAWN
Robert Schombs Jr. - Abstract
11:30   Lunch Break
3:55 15 Chemical Abstracts Service 1907-2008: key people, services and enhancements
Evelyn C. Powell - Abstract
2:50 16 Eugene Garfield and his ideas, writings, and accomplishments: Impact on science, scientists, and politics
Svetla Baykoucheva - Abstract
3:15 17 Josef Houben and Theodor Weyl
M. Fiona Shortt de Hernandez - Abstract

SUNDAY MORNING

Session A

Systems Chemical Biology: Integrating Chemistry and Biology for Network Models
Sofitel Hotel Montpellier
Rajarshi Guha, Josef Scheiber, Organizers
co-sponsored with COMP, MEDI, HEALTH, BIOT
1:30 7 Emergent Knowledge from Chemical and Biological Data Integration
Anthony J. Trippe Fred Winer - Abstract
1:55 8 Progress toward the bioeconomy: An overview
Jeremy L. Jenkins - Abstract
2:20 9 Systems Pharmacology Pathway Analysis of drugs and endogenous compounds targeting opioid receptors
Ally Perlina Yuri Nikolsky, Tatiana Nikolskaya - Abstract
2:45 10 Systems chemical biology modeling of virulence-related pathways of Mycobacterium tuberculosis
Elebeoba May Andrei Leitao, Jean-Loup Faulon, Jaewook Joo, Milind Misra, Tudor I. Oprea - Abstract
3:10   Intermission
3:25 11 A chemical systems biology approach to metabolic network inference
Jean-Loup Faulon Milind Misra - Abstract
3:50 12 Pathway Analysis based on Gene Expression Profiles from Huntington's Disease Brain
Jung-Hsin Lin Tien-Lu Huang - Abstract
4:15 13 Promiscuousness of cancer target binding sites: Integrating molecular structure and systems biology
Raphael A. Bauer Jessica Ahmed, Stefan Günther, Dominic Jansen, Robert Preissner - Abstract
4:40 14 PubChem bioassays as a source of polypharmacology
Rajarshi Guha B Chen, David J Wild - Abstract

SUNDAY AFTERNOON

Session B

Preserving our Chemical Heritage: Cool Collections - Invited papers only
Sofitel Hotel Strasburg
Marcia L. Chapin, Erja Kajosalo, Organizers
co-sponsored with HIST
3:30 18 Treasures from the vault: Unique items from the collections of the Chemical Heritage Foundation
Rosanne Divernieri Jennifer Landry - Abstract
4:10 19 What are we going to do with these old tapes?: Creating the Woodward Chemistry Media Archive
Marcia L. Chapin - Abstract
4:35 20 Real enthusiast: Edgar Fahs Smith and the history of chemistry
Lynne Farrington - Abstract

SUNDAY EVENING

CINF Scholarship for Scientific Excellence Sponsored by FIZ Chemie Berlin - Invited papers only
Pennsylvania Convention Center Hall C
Guenter Grethe, Organizer
6:30   Award Presentation
6:30   Introductory Remarks
6:30 21 Cheminformatics analysis of HIV-1 protease mutations
Gene M. Ko A. Srinivas Reddy, Sunil Kumar, Rajni Garg - Abstract
6:30 22 Extracting chemical protein interactions from literature using natural language processing methods
Dazhi Jiao David J Wild - Abstract
6:30 23 Hierarchical screening with multiple receptor structures to target the non-nucleoside binding site of HIV-1 reverse transcriptase
Sara E. Nichols Christopher Bailey, Robert Domaoal, Ligong Wang, Karen S. Anderson, William L. Jorgensen - Abstract
6:30 24 Reaction mechanism prediction by transformation rules and general principles
Jonathan H. Chen Pierre Baldi - Abstract

MONDAY

Session A

Herman Skolnik Award Symposium - Invited papers only
Sofitel Hotel Montpellier
Gerald M Maggiora, Veerabahu Shanmugasundaram, Michael S. Lajiness, Organizers
Co-sponsored by COMP
8:40   Introductory Remarks
8:45 25 Game theory and biochemical networks
John H Van Drie - Abstract
9:15 26 Interplay of protein sequence and structure: A concept with broad implications in biology and molecular design
Nathalie Meurice Joseph C. Loftus, Christopher A. Lipinski, Daniel P. Vercauteren, Spyro Mousses, Gerald M. Maggiora - Abstract
9:45 27 Modeling chemical reactivity in metabolism and degradation reactions
Johann Gasteiger Lothar Terfloth, A Tarkhov - Abstract
10:15   Intermission
10:30 28 Optimized coverage of ring-system and functional-group chemotypic environments in a screening library
Mark A Johnson Gordon Bundy, Darryl Chapman, Robert Kilkuskie - Abstract
11:00 29 Techniques for effective integrated access to large compound-oriented drug discovery databases
Thomas R Hagadone - Abstract
11:30 30 Understanding Holistic Approaches in Molecular Similarity Analysis
Jürgen Bajorath - Abstract
12:00   Lunch Break
1:25   Introductory Remarks
1:30 31 2D- vs. 3D-similarity studies in combinatorial and other compound libraries
Jose L. Medina-Franco Karina Martínez-Mayorga - Abstract
2:00 32 An integrated desktop computing environment for medicinal and computational chemists
W. Jeffrey Howe - Abstract
2:30 33 Computational model of molecular evolution
ID. Kuntz - Abstract
3:00   Intermission
3:10 34 The Similarity-Property Principle and Beyond
Jordi Mestres - Abstract
3:40 35 Fuzzy Set Theory - A Tool for Soft Modeling in Chemical and Bioinformatics
Gerald M Maggiora - Abstract
4:40   Award Presentation
4:45   Intermission
5:00   Open Meeting. Committees on Publications and Chemical Abstracts Service

MONDAY EVENING

Sci-Mix
Pennsylvania Convention Center Hall C
Leah R. Solla, Organizer
8:25   Introductory Remarks
8:00pm 21 Cheminformatics analysis of HIV-1 protease mutations
Gene M. Ko, A Srinivas Reddy, Sunil Kumar, Rajni Garg - Abstract
8:00pm 22 Extracting chemical protein interactions from literature using natural language processing methods
Dazhi Jiao David J Wild - Abstract
8:00pm 23 Hierarchical screening with multiple receptor structures to target the non-nucleoside binding site of HIV-1 reverse transcriptase
Sara E. Nichols Christopher Bailey, Robert Domaoal, Ligong Wang, Karen S. Anderson, William L. Jorgensen - Abstract
8:00pm 24 Reaction mechanism prediction by transformation rules and general principles
Jonathan H. Chen Pierre Baldi - Abstract
8:00pm 81 Working with IUPAC names using ChemAxon tools
Ferenc Csizmadia Daniel Bonniot, Rita Veréb, Gyorgy Pirok - Abstract

TUESDAY

Session A

Datamining and Textmining Approaches to Drug Discovery
Sofitel Hotel Versailles
Alexander Tropsha, Organizer
Co-sponsored with COMP, MEDI, HEALTH
8:40   Introductory Remarks
8:45 36 Mining the space of known drugs and targets to rationalize pharmacology
Ajay N. Jain - Abstract
9:10 37 Accurate and fast virtual screening using 3D pharmacophore queries
Gerhard Wolber Johannes Kirchmair, Fabian Bendix, Thierry Langer - Abstract
9:35 38 Hierarchical clustering of chemical structures by maximum common substructures
Miklos Vargyas Ferenc CsizmadiaAbstract
10:00   Intermission
10:15 39 Searching fragment spaces with Feature Trees
Uta Lessel Bernd Wellenzohn - Abstract
10:45 40 Applications of Rough Set Theory in drug discovery: Analysis of HTS data relative to the inhibition of Aurora A kinase
Joachim Petit Nathalie Meurice, Spyro Mousses, Daniel Von Hoff, Haiyong Han - Abstract
11:05 41 Finding drug information in integrated chemistry and life sciences databases: PubChem and DiscoveryGate
Svetla Baykoucheva - Abstract
11:30   Lunch Break
2:00 48 Using text-mining and crowdsourced curation to build a structure centric community for chemists
Anthony J. Williams - Abstract
2:25 49 Text mining for Cheminformatics applications
Mark J. Embrechts Mike Krein, Curt M. Breneman - Abstract
3:00 50 Mining, Storage, Retrieval: The Challenge of Integrating Cheminformatics with Chemical Structure Recognition in Text and Images
Valentina Eigner-Pitto Josef Eiblmaier, Hans Kraut, Larisa Isenko, Heinz Saller, Peter Loew - Abstract
3:15   Intermission
5:00 51 Automated extraction of chemical structures in large text corpora
Nicko Goncharoff - Abstract
3:55 52 Chemical data mining in documents
Matthew T. Stahl Roger A. Sayle, Joseph J. Corkery - Abstract
4:20 53 Optical Structure Recognition Application (OSRA)
Igor V. Filippov Marc C. Nicklaus - Abstract
4:45 54 Introducing CLiDE Pro
A Peter Johnson Aniko Valko, Aniko Simon - Abstract

TUESDAY

Session B

Preservation Issues for the Digital Library
Sofitel Hotel Strasburg
Rob McFarland, Andrea B. Twiss-Brooks, Organizers
Co-sponsored with HIST
8:25   Introductory Remarks
8:30 42 Digital preservation readiness
Thomas F. R. Clareson - Abstract
2:00 43 Using CLOCKSS for long-term digital preservation
Grace Baysinger Victoria Reich - Abstract
2:30 44 Addressing the e-journal preservation conundrum: Understanding Portico
Ken DiFiore - Abstract
10:00   Intermission
10:15 45 Digital preservation of scholarly journals: The publisher perspective
Adam Chesler - Abstract
3:30 46 Ensuring long-term digital preservation: The view from a large STM publisher
Daviess Menefee - Abstract
1:15 47 Integration of data curation into publishing workflows
Sayeed Choudhury - Abstract
11:45   Lunch Break
1:55   Introductory Remarks
2:00 55 Riding the rising tide of research data: A university library considers its role
Leah R. Solla Gail Steinhart - Abstract
2:30 56 Curating chemistry data through its lifecycle: A collaboration between library and laboratory in scientific data preservation
Jeremy R Garritano Jake R. Carlson - Abstract
3:00 57 Archiving the Sloan Digital Sky Survey: A model for collaborative digital preservation
Andrea Twiss-Brooks - Abstract
3:30 58 On the TRAIL of technical reports
Daureen Nesdill Patricia Kirkwood - Abstract
4:00   Discussion

WEDNESDAY MORNING

Section A

ADME-Informatics - Converting Raw Data to Useful Knowledge for Drug Discovery
Sofitel Hotel Montpellier
Rajarshi Guha, Organizer
Co-sponsored with COMP, HEALTH
9:00   Introductory Remarks
9:05 62 Comparison of machine learning algorithms to predict ADME properties using chemical descriptors and molecular fingerprints
Anthony E. Klon David J. Diller - Abstract
9:30 63 New insights into membrane permeability gained from statistical models trained on high content screening , Caco-2 and passive permeability assay data
Sai Chetan K. Sukuru Meir Glick, Suzanne Tilton, Josef Scheiber, Jeremy L. Jenkins, John W. Davies - Abstract
9:55 64 Processing drug discovery raw data collaboratively and openly using Open Notebook Science
Jean-Claude Bradley Rajarshi Guha, Phillip Rosenthal - Abstract
10:20 65 Evolution of Data Models for SAR and Modeling of ADME/Tox Properties
Rishi R. Gupta Eric M. Gifford - Abstract
10:45   Intermission
11:05 66 Fragment-based prediction of inhibitors of cytochromes P450 1A2 and 2D6
Julien Burton Emeric Danloy, Nathalie Meurice, Gerald M. Maggiora, Daniel P. Vercauteren - Abstract
11:30 67 Can a free access structure-centric community for chemists benefit drug discovery?
A J Williams - Abstract - PDF
11:55 68 Learning from failures - discontinued compounds as a source for knowledge in drug discovery
David Marcus Anwar Rayan, Dinorah Barasch, Maayan Elias, Amiram Goldblum - Abstract

WEDNESDAY AFTERNOON

Predictive Properties
Sofitel Hotel Montpellier
David Wilson, Organizer
1:30 69 Improving reliability of in silico ADME/Tox property prediction by incorporating in-house/proprietary data
Paulius Jurgutis - Abstract
2:00 70 Effect of ionization on lipophilicity
Greg Pearl Sanji Bhal, Ian Peirson, Karim Kassam - Abstract
2:30 71 Enhancements to CAS' predicted properties coverage
Roger Schenck Elizabeth Drotleff - Abstract
3:00   Intermission
3:15 72 Inverse design of host-guest complexes in competitive binding problems
B. Christopher Rinderspacher David N. Beratan, Weitao Yang - Abstract
3:45 73 Topological polar surface area: A useful descriptor in 2D-QSAR
Robert J. Doerksen Prasanna Sivaprakasam - Abstract
4:15 74 Automatic generation of predictive property models
George D Purvis III David T Stanton, William D Laidig - Abstract

THURSDAY

General Papers
Sofitel Hotel Strasbourg
Leah R. Solla, Organizer
9:00 75 A Status Report on the InChI & InChIKey Project
Stephen R. Heller - Abstract
9:30 76 Dynamic data evaluation for thermodynamic properties of binary mixtures
Chris D. Muzny Vladimir V. Diky, Andrei Kazakov, Eric W. Lemmon, Robert D. Chirico, Michael Frenkel - Abstract
10:00 77 Framework structures of zeolite crystals: A machine learning classification approach
Shujiang Yang Mohammed Lach-hab, Iosif Vaisman, Estela Blaisten-Barojas - Abstract
4:20 78 Quantum information and chemistry: using quantum computers to simulate chemical systems
Alán Aspuru-Guzik - Abstract
4:40 79 A new, automated retrosynthetic search engine: ARChem
A Peter Johnson Jacqueline Law, Zsolt Zsoldos, Aniko Simon, Anthony J. Williams - Abstract

 

 

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