Technical Program (no abstracts)

ACS Chemical Information Division (CINF)
Spring, 2012 ACS National Meeting
San Diego, CA (March 25 - 29)

CINF Symposia

R. Bienstock, Program Chair

SUNDAY MORNING

Section A
San Diego Convention Center
Room 27A

Drug Polypharmacology Prediction and Design Cosponsored by LIFE
S. Zhang, Organizer, Presiding
9:00   Introductory Remarks.
9:05 1 Polypharmacology, drug repurposing and collaborative drug discovery: Shining light or flash in the pan?
Christopher A Lipinski Abstract
9:25 2 High accuracy polypharmacology models for large datasets
S. Joshua Swamidass, Bradley Calhoun. Abstract
9:45 3 QSARome of GPCRs
Eugene Muratov, Guiyu Zhao, Denis Fourches, Chris Grulke, Alexander Tropsha Abstract
10:05   Intermission.
10:15 4 Gaussian ensemble screening (GUESS): A new approach to polypharmacology and virtual screening
Violeta Isabel Perez Nueno, Vishwesh Venkatraman, Lazaros Mavridis, David W. Ritchie Abstract
10:35 5 Physical binding site modeling for quantitative prediction of biological activities
Rocco Varela, Ajay N Jain Abstract
10:55 6 Virtual screening of multi-target agents from large chemical libraries by machine learning approach
Yu Zong Chen Abstract
11:15 7 Structure-based identification of a dual FAAH/COXs inhibitor: Tackling inflammation with a single molecule acting synergistically on multiple proteins
Angelo D Favia, Andrea Cavalli, Marco De Vivo Abstract

Section B
San Diego Convention Center
Room 25C

Instructional Tools for Chemical Information
C. Huber, Organizer, Presiding
8:15   Introductory Remarks.
8:20 8 Embedding chemistry information literacy skills into the curriculum at James Madison University
Meris A Mandernach, Barbara A Reisner Abstract
8:40 9 Resources for introducing crystal structure information into undergraduate teaching
Gary Battle. Abstract
9:00 10 If they build it, will they use it: Using input from students in a chemical literature class in the redisgn of the library's chemistry webpages
Allan K Hovland, Rob C Sloan Abstract
9:20 11 Explore chemical information teaching resources (XCITR)
Guenter Grethe, Grace Baysinger, Rene Deplanque, Gregor Fels, Ira Fresen, Andrea Twiss-Brooks, Gregor Zimmermann Abstract
9:40 12 Engaging the wired generation
Jessica A Parr, Norah Xiao Abstract
10:00   Intermission.
10:10 13 Chemical information instruction at ETH Zurich: Review and trends
Martin P. Braendle, Engelbert Zass, Lukas Korosec, Peter A Limacher, Hans P. Luethi Abstract
10:30 14 One-shot wonder: Integrating chemical information literacy throughout the curriculum
Linda M Galloway Abstract
10:50 15 Feedback and training examples from user communities using Elsevier's Reaxys
Christine Flemming Abstract
11:10 16 Teaching new graduate students: Chemical information as a research tool
Bonnie L. Fong, Darren B Hansen Abstract
11:30 17 SpringerMaterials: The world's largest resource for chemical and physical properties in materials science
Mikail Shaikh Abstract
11:50   Concluding remarks.
Drug Discovery Receptors Not Big-box Stores,
Sponsored by COMP, Cosponsored by BIOL, CINF, and MEDI
Molecular Mechanics Electrostatics and Polarization. The New Black
Sponsored by COMP, Cosponsored by BIOL, CINF, MEDI, and PHYS

SUNDAY AFTERNOON

Section A
San Diego Convention Center
Room 27A

Drug Polypharmacology Prediction and Design Cosponsored by LIFE
S. Zhang, S. Ekins, Organizers, Presiding
1:30   Introductory Remarks.
1:35 18 Develop novel predictive polypharmacology models with high-quality data
Shuxing Zhang Abstract
1:55 19 Predicting drug polypharmacology using secondary structure element information
Oliver Koch Abstract
2:15 20 Assessing drug target association using semantic linked data
David Wild Abstract
2:35   Intermission.
2:45 21 3D Pharmacophore-based activity profiling for multitarget screening
Gerhard Wolber, Fabian Bendix, Goekhan Ibis, Thomas Seidel Abstract
3:05 22 Where have all the good drugs gone?
Gisbert Schneider Abstract
3:25 23 Finding promiscuous old drugs for new uses
Sean Ekins, Antony J Williams Abstract
3:45   Concluding remarks.

Section A
San Diego Convention Center
Room 27A

CINFlash
R. Guha, Organizer, Presiding
4:00   Discussion.

Section B
San Diego Convention Center
Room 25C

Instructional Tools for Chemical Information
C. Huber, Organizer, Presiding
1:30 24 Use of course reserves as a gentle introduction to the chemical literature
Donna T. Wrublewski Abstract
1:50 25 Faculty-librarian collaboration yields innovative chemistry seminar program
Valerie K. Tucci, Benny Chan, Lynn Bradley, Stephanie Sen, Abby R. O'Connor Abstract
2:10 26 Blind assessment: The unexpected benefits of peer review in a classroom setting
Judith N. Currano Abstract
2:30 27 Faculty-librarian partnership for a student research presentation in a physical chemistry laboratory course
Donna T Wrublewski, Mine G Ucak-Astarlioglu Abstract
2:50   Intermission.
3:00 28 CAS learning solutions: Training at the point of need
Jayne A. Knoop Abstract
3:20 29 Chemistry Referece Resolver: A tool to simplify reference retrieval
Oleksandr Zhurakovskyi Abstract
3:40 30 Using LibGuides to enhance large-enrollment chemistry lab courses
Jeremy R Garritano Abstract
4:00 31 Learning about cheminformatics through an education wiki
Martin A Walker, Aileen E Day, Antony J Williams, Lorna M Thomson Abstract
4:20 32 Bringing faculty, students and librarians together: Lessons and opportunities for ACS on campus after two years
S. Sara Rouhi Abstract
Chemical Networks in Biology
Sponsored by LIFE, Cosponsored by BIOL, BIOT, CINF, and MEDI
Collaborative Drug Discovery for Neglected Diseases
Sponsored by COMP, Cosponsored by BIOL, BIOT, CINF, MEDI, TOXI, and YCC
Drug Discovery Target-based is Sooooo Cool
Sponsored by COMP, Cosponsored by BIOL, CINF, and MEDI

SUNDAY EVENING

Section A
San Diego Convention Center,
Hall D

CINF Scholarship for Scientific Excellence
G. Grethe, Organizer, Presiding
6:30 - 8:30
  33 Use of screening results to validate a diversity subset of an HTS library
Rohan S Patil, Maureen Beresini, Nicholas Skelton Abstract
  34 Development of a screening informatics system at the UNM Center for Molecular Discovery, an NIH MLP specialty center
Jeremy J Yang, Oleg Ursu, Stephen L Mathias, Cristian G. Bologa, Anna Waller, Annette M Evangelisti, Gergely Zahoransky-Kohalmi, Tudor I Oprea Abstract
  35 Thermodynamical properties of small Pd clusters on the stoichiometric and defective TiO2 (110) surfaces studied with first-principle methods
Jin Zhang Abstract
  36 Development of a hybrid method combining quantum mechanical calculations and discrete molecular dynamics for metallo-protein modeling
Manuel Sparta Abstract
  37 Learning to predict more chemical reactions: Model extensions and an expanded training set
Matthew A Kayala, Pierre Baldi Abstract
  38 COBRA: Computational brewing approach to predicting the molecular composition of organic aerosols
David R Fooshee, Tran B Nguyen, Sergey A Nizkorodov, Julia Laskin, Alex Laskin, Pierre Baldi Abstract
  39 High-throughput 3D structure prediction of small molecules
Peter Sadowski, Arlo Randall, Pierre Baldi Abstract
  40 Predicting inactive and active conformations of the dopamine D2 receptor
Fan Liu, Ravinder Abrol, Dennis A Dougherty, William A Goddard III Abstract
  41 Impact of retractions on the chemical literature
Elsa Alvaro Abstract
  42 Cheminfomatic modeling of human CC chemokine receptorome
Terry-Elinor Reid, Huzefa Rangwala, Samantha McCullough, Muhammad Habib, Simon Wang Abstract
  43 Evolutionary computational modeling of β-diketo acids for virtual screening of HIV-1 integrase inhibitors
Gene M Ko, A. Srinivas Reddy, Rajni Garg, Sunil Kumar, Ahmad R Hadaegh Abstract
  44 Molecular dynamics of the Hsp70 chaperone in response to nucleotide and substrate: A coarse-grained perspective
Ewa I. Golas, Gia G. Maisuradze, Patrick Senet, Stanislaw Oldziej, Cezary Czaplewski, Harold A. Scheraga, Adam Liwo Abstract
  45 Searching putative targets in silico for anti–prion compounds
Jorge Valencia, Beining Chen, Val Gillet Abstract
  46 On the accuracy of chemical structures found on the internet
Andrew D. Fant, Eugene Muratov, Denis Fourches, Antony J. Williams, Alexander Tropsha Abstract
  47 Spectral clustering of chemical data: A Lanczos-based approach
Sonny Gan, Valerie J Gillet, Eleanor J Gardiner, David A Cosgrove Abstract
  48 Structure based pharmacophore screening for new P-gp inhibitors
Freya Klepsch, Katharina Prokes, Zahida Parveen, Peter Chiba, Gerhard F Ecker Abstract

MONDAY MORNING

Section A
San Diego Convention Center
Room 27A

Computer-Aided Drug Design: Hopes, Reality and Prospects How Has Computational Chemistry Transformed Drug Discovery, and What Can Increase its Impact Cosponsored by COMP
C. Corbeil, J. Cross, Organizers
O. Ravitz, Organizer, Presiding
8:15   Introductory Remarks.
8:20

49

 Perspective in computational approaches applied to drug discovery problems
Christine Humblet Abstract
9:05 50 Rational, data-driven approach to lead optimization
Dan J Warner Abstract
9:50   Intermission.
10:05 51 WOMBAT and WOMBAT-PK: Ten years
Tudor I Oprea Abstract
10:50

52

 Developing “Best Practices” in predictive cheminformatics for drug-discovery applications
Curt M Breneman, Michael Krein, Margaret McLellan, Tao-wei Huang, Lisa Morkowchuk, Dimitris K. Agrafiotis Abstract

Section B
San Diego Convention Center
Room 25C

Joint CINF-CSA Trust Symposium Beyond Small Molecules: Pushing the Envelope for Chemical Structure Representation Financially supported by Chemical Structure Association Trust
K. Taylor, Organizer, Presiding
8:00   Introductory Remarks.
8:05

53

 Cheminformatics for material discovery: Representation, searching and screening of porous materials
Richard L Martin, Maciej Haranczyk Abstract
8:30 54 New strategies to normalize chemical structure representations and weed-out impractical small molecules
Evan Bolton Abstract
8:55 55 Efficient perception of proteins and nucleic acids from atomic connectivity
Roger A Sayle Abstract
9:20 56 Organization and analysis of information for biotherapeutics research
Hugo O Villar, Mark R. Hansen, Eric Feyfant Abstract
9:45   Intermission.
9:55 57 Markush structure usability in patent and combinatorial chemistry: New approaches and software tools
Wei Deng Abstract
10:20

58

 Rendering the stages of structure elucidation: ACD/Labs Markush representation
Andrey Yerin, Ian Peirson Abstract
10:45

59

 New developments in Markush structure searching
Donald Walter Abstract
11:10

60

 Representing and retrieving non specific structures
Keith T Taylor Abstract
11:35   Concluding remarks.
Drug Discovery Data Alchemy
Sponsored by COMP, Cosponsored by BIOL, CINF, and MEDI
Drug Discovery Structural Bioinformatics: Modeling Protein-Protein Interactions and Novel Drug Targets
Sponsored by COMP, Cosponsored by BIOL, CINF, and MEDI
Perspectives in Applied Computational Methods
Sponsored by COMP, Cosponsored by CINF and MEDI

MONDAY AFTERNOON

Section A
San Diego Convention Center
Room 27A

Computer-Aided Drug Design: Hopes, Reality and Prospects Cosponsored by COMP
C. Corbeil, J. Cross, Organizers
O. Ravitz, Organizer, Presiding
1:00   Introductory Remarks.
1:05 61 Toward a computational pipeline from antibody homology modeling to docking to design
Jeffrey J Gray Abstract
1:50 62 MD simulations in pharmaceutical research - examples and lessons learnt
Hannes G Wallnoefer, Klaus R Liedl, Clara Christ, Daniel Seeliger, Thomas Fox Abstract
2:35   Intermission.
2:50 63 Fragment-to-lead using fragment molecular orbital QM calculations
Richard J Law, Osamu Ichihara, Michael P Mazanetz, Michelle Southey, Mark Whittaker, David Hallett Abstract
3:35 64 Docking: This might be heaven or this might be…
Martha S Head Abstract
4:20   Concluding Remarks.
4:25   Intermission.
4:30   CINF Open Meeting

Section B
San Diego Convention Center
Room 25C

Mobile Space and E-Books
R. Apodaca, Organizer, Presiding
12:45   Introductory Remarks.
12:50 65 Having a mobile app presence - necessary or nice to have?
Steven M Muskal Abstract
1:25 66 Molecular visualization apps in education and research
Jason Vertrees, Blaine Bell, Woody Sherman Abstract
2:00 67 Building a mobile app ecosystem for chemistry collaboration
Alex M. Clark Abstract
2:35   Intermission.
2:45 68 Chemistry made mobile – the expanding world of chemistry in the hand
Antony Williams Abstract
3:20 69 ChemDoodle Mobile: Leveraging mobile apps in chemistry
Kevin J Theisen Abstract
3:55 70 Mobile apps for drug discovery
Antony J Williams, Sean Ekins, Alex Clark Abstract
Drug Discovery Structural Bioinformatics: Exploring Structure-Function Relationships
Sponsored by COMP, Cosponsored by BIOL, CINF, and MEDI
Perspectives in Applied Computational Methods
Sponsored by COMP, Cosponsored by CINF and MEDI

MONDAY EVENING

Section A
San Diego Convention Center
Hall D

Sci-Mix
R. Bienstock, Organizer
8:00 - 10:00
  1 See previous listing
  4 See previous listing
  5 See previous listing
  7 See previous listing
  12 See previous listing
  14 See previous listing
  16 See previous listing
  17 See previous listing
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  19 See previous listing
  24 See previous listing
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  53 See previous listing
  66 See previous listing
  71 Efficient one-pot preparations of PI3Kd inhibitors using algorithmic network detection
Chris M. Gothard, Nosheen A. Gothard, Siowling Soh, Bartosz A. Grzybowski Abstract
  72 Statistical analysis of microarray gene expression data from a mouse model of Toxoplasmosis
Shrikant d Pawar, Claire Rinehart, Cheryl Davis Abstract
  84 See later listing
  88 See later listing
  91 See later listing
  122 See later listing
  132 See later listing
  133 See later listing

TUESDAY MORNING

Section A
San Diego Convention Center
Room 27A

Recent Advances in Reaction Searching
R. Schenck, D. Evans, Organizers, Presiding
8:30   Introductory Remarks.
8:35 73 Synthetic information challenges for the medicinal chemist
Haiying He Abstract
9:00 74 SOS 4.0: Advances in text, structure, and reaction searching
M. Fiona Shortt de Hernandez, Rolf Hoppe, Guido F. Herrmann, Peter Loew Abstract
9;25 75 Automated extraction of reactions from the patent literature
Daniel M Lowe, Peter Murray-Rust, Robert C Glen Abstract
9:50   Intermission.
10:00 76 Efficient searching and similarity of unmapped reactions: Applications to pharmaceutical ELN analysis
Roger A Sayle, Thierry Kogej, David Drake Abstract
10:25 77 Novel tools and techniques in reaction searching: “Name Reaction” and “All-In-One” reaction searches
Valentina Eigner-Pitto, Hans Kraut, Heinz Saller, Heinz Matuszczyk, Peter Loew Abstract
10:50 78 Catalyzing information retrieval for organometallic and metal-mediated reactions
Judith N. Currano Abstract
11:15 79 Finding synthetic chemistry in global literature and patents
Kurt Zielenbach, Jeffrey M Wilson, Jeffrey D Schloss, Bryan J Harkleroad Abstract

Section B
San Diego Convention Center
Room 25C

Systems Chemical Biology and Other "Systems" Approaches in Chemistry and Biology
T. Oprea, J. Kuras, Organizers, Presiding
8:00   Introductory Remarks.
8:05 80 WITHDRAWN
8:35 81 Development of a human diet interactome map
Irene Kouskoumvekaki Abstract
9;05 82 Studying the chemical interactome space between the human host and the genetically defined metabotypes of our gut
Gianni Panagiotou Abstract
9;35 83 Comparative study of small molecule inhibition of Mycobacterium tuberculosis and Francisella tularensis
Sandra V Bennun, Elebeoba E May Abstract
10:05   Disucssion.
10:20   Intermission.
10:30 84 Identifying druggable targets by mining open chemical biology data
Yanli Wang Abstract
11:00 85 Exploiting semantic networks of public data for systems chemical biology
David J WildAbstract
11:30 86 Enhancing chemoinformatics with pathway analysis tools: An integrated approach to drug discovery
Tatiana Khasanova, Eugene Myshkin, Sirimon O'Charoen, Yuri Nikolsky, Svetlana Bureeva Abstract
Drug Discovery Looking for a Few Good Methods? We Got 'Em Here
Sponsored by COMP, Cosponsored by BIOL, CINF, and MEDI
Perspectives in Applied Computational Methods
Sponsored by COMP, Cosponsored by CINF and MEDI

TUESDAY AFTERNOON

Section A
San Diego Convention Center
Room 27A

Recent Advances in Reaction Searching
R. Schenck, D. Evans, Organizers, Presiding
1:30   Introductory Remarks.
1:35

87

 Updated tools, techniques and data sources for effective reaction retrieval in support of synthetic methodology and drug discovery
Matthew A Kellett Abstract
1:55 88 Extremely rapid searching of in-house reaction databases: Turning ELN data into a searchable library
Philip J Skinner, Scott Flicker, Joshua Wakefield, Sean Greenhow, Megean Schoenberg, Kate Blanchard, Phil McHale, Sandra Sessoms, Robin Smith Abstract
2:15 89 Understanding search results: From a single reaction to scope and limitations of the reaction route in the ChemInform Reaction Library (CIRX)
Yana Steudel, Ulrike Schramke Abstract
2:35 90 Dealing with chemical reality: Handling reactions plus associated data and branching reaction schemes
Jonathan S Brecher, Harold Helson, Phil J McHale Abstract
2:55   Intermission.
3:05 91 Reaction searching for compounds which do not even exist yet
Carsten Detering, Christian Lemmen, Marcus Gastreich Abstract
3:25 92 Helping you make the right choices for your next synthetic route!
Juergen Swienty-Busch, David A. Evans Abstract
3:45 93 Advanced reaction searching: A comprehensive treatment of stereoselectivity in reactions
Peter Johnson, Anthony P Cook, James Law, Aniko Simon, Orr Ravitz Abstract
4:05 94 Algorithmic network detection of reaction sequences: From novel "one-pot" reactions to unanticipated synthetic routes to chemical weapons
Chris M. Gothard, Nosheen A. Gothard, Siowling Soh, Bartosz A. Grzybowski Abstract
4:25   Concluding Remarks.

Section B
San Diego Convention Center
Room 25C

Systems Chemical Biology and Other "Systems" Approaches in Chemistry and Biology
T. Oprea, J. Kuras, Organizers, Presidingg
1:30

95

 Framework for systematic prediction of pharmacologically relevant targets of small molecules
Emmanuel R Ann E Cleves, Ajay N Jain Abstract
2:00 96 Designing ligands against multi-target profiles
Andrew L Hopkins Abstract
2:30 97 CARLSBAD (Confederated Annotated Research Libraries for Small molecule BioActivity Data): A database and its platform
Gergely Zahoranszky-Kohalmi, Jeremy J Yang, Cristian G Bologa, Stephen L Mathias, Oleg Ursu, Jarrett Hines-Kay, Tudor I Oprea Abstract
3:00   Intermission.
3:10 98 Drug combinations to reduce adverse drug reactions and improve intrapatient differences in response
John P Overington Abstract
3:40 99 Integrating targets, drugs and clinical outcomes into systems medicine
Tudor I Oprea Abstract
4:10   Panel discussion.
4:55   Concluding remarks.
Drug Discovery Methods Make Us Smile
Sponsored by COMP, Cosponsored by BIOL, CINF, and MEDI
Molecular Mechanics Methodologies: That is All .
Sponsored by COMP, Cosponsored by BIOL, CINF, MEDI, and PHYS
Perspectives in Applied Computational Methods
Sponsored by COMP, Cosponsored by CINF and MEDI

WEDNESDAY MORNING

Section A
San Diego Convention Center
Room 27A

InChI Symposium
A. Tropsha, Organizer
A. J. Williams, Organizer, Presiding
8:30   Introductory Remarks.
8:35 100 IUPAC InChI project: A status report
Stephen Heller Abstract
9:05 101 Great promise of navigating the internet using InChIs
Antony J Williams Abstract
9:35 102 InChI names and keys: Do they add value to commercial software and databases
Keith T Taylor, Carmen Nitsche Abstract
10:05   Intermission.
10:25 103 Use of InChI in wikis
Martin A Walker, Aileen Day Abstract
10:55 104 InChIKey collision safety: Experimental estimation for algorithmically generated structure libraries
Andrey Yerin, Kirill Blinov Abstract
11:25 105 InChI here, InChI there, InChIs everywhere
Juergen Swienty-Busch, David A. Evans Abstract

Section B
San Diego Convention Center
Room 25C

Beyond the Database: New Models of Scholarship in an eScience World
P. Bourne, Organizer, Presiding
9:00   Introductory Remarks.
9:05 106 New searching paradigms in drug discovery enabled by semantic integration of public data
David J Wild, Erik A Stolterman, Michael S Lajiness Abstract
9:25 107 Collaborative computational technologies for biomedical research: An enabler of more open drug discovery
Sean Ekins, Antony J Williams Abstract
9:45 108 Enabling biomolecular simulation data sharing across institutions using a Grid architecture
Julien C Thibault, Thomas E Cheatham, Julio C Facelli Abstract
10:05   Intermission.
10:15 109 Representing chemical information by URLs: The chemical identifier resolver as a general chemoinformatics tool
Marc C Nicklaus, Markus Sitzmann Abstract
10:35 110 Publication@Source: The Lab as a database
Jeremy G Frey, Mark I Borkum, Simon J Coles, Tim ParkinsonAbstract
10:55   Concluding remarks.
Computational Approaches to Spectroscopy Analysis Spectroscopy of Small Things
Sponsored by COMP, Cosponsored by ANYL, CINF, and PHYS
Drug Discovery No Madness, Just Methods
Sponsored by COMP, Cosponsored by BIOL, CINF, and MEDI
Molecular Mechanics Methodologies are Still Cool
Sponsored by COMP, Cosponsored by BIOL, CINF, MEDI, and PHYS

WEDNESDAY AFTERNOON

Section A
San Diego Convention Center
Room 27A

InChI Symposium
A. J. Williams, Organizer
A. Tropsha, Organizer, Presiding
1:00 111 InChIs as building blocks for complex substance identifiers
Yulia Borodina, Lawrence Callahan, Frank Switzer Abstract
1:30 112 Accessing NCI/CADD web resources by InChI
Markus Sitzmann, Marc C. Nicklaus Abstract
2:00 113 InChI vs IUPAC nomenclature: Aspects to be aware of when using Standard InChI
Daniel M Lowe Abstract
2:10 114 InChI adoption at the Royal Society of Chemistry
Richard Kidd Abstract
2:20 115 Registration system of mcule: InChI is the key
Ferenc Szalai, Robert Kiss, Mark Sandor Abstract
2:30   Intermission.
2:45 116 "UniChem": A prototype unified chemical structure cross-referencing and identifier tracking system
Jon Chambers, Anna Gaulton, Anne Hersey, Mark Davies, John P Overington Abstract
3:15 117 Update on project to introduce InChI to researchers in the Department of Chemistry at Louisiana State University
William W Armstrong, Karen L Salazar Abstract
3:45 118 Past, present and future of the InChI Trust
Jason N Wilde Abstract
4:15 119 InChiKey insertion technique for compound-specific and any-compound proximity search
Stephen K. Boyer, Thomas Griffin, Alfredo Alba, Su Yan, Ying Chen, Scott Spangler, Eric Louie, Jeff Kreulen Abstract
4:35 120 Exploring almost every InChI of nature.com
Laura J Croft Abstract
4:55   Concluding remarks.

Section B
San Diego Convention Center
Room 25C

Libraries and Institutional Research Evaluation
L. Solla, Organizer
A. Twiss-Brooks, Organizer, Presiding
1:30   Introductory remarks.
1:35 121 Finding the future: Using research analytical tools with journal article databases and social media data to identify high-impact research leaders and programs
Elizabeth A. Brown Abstract
2:00 122 Providing comparative data on published research impact (internally and externally)
Donna T. Wrublewski, Denise B. Bennett, Valrie I. Davis, Michelle Leonard Abstract
2:25 123 Social networking tools as public representations of a scientist
Antony J Williams Abstract
2:50   Intermission.
3:00 124 Next era of research productivity evaluation: A multidimensional research assessment framework
Daniel Calto, Atyab Tahir Abstract
3:25 125 Measuring research: Beyond H
Daniel Hook Abstract
3:50 126 Methods and solutions for measuring and benchmarking the impact of research
Daphne Grecchi Abstract
Computational Approaches to Spectroscopy Analysis Spectroscopy of Slightly Bigger Things
Sponsored by COMP, Cosponsored by ANYL, CINF, and PHYS
Drug Discovery Stomping Bugs, Drug Style (Anti-infectives)
Sponsored by COMP, Cosponsored by BIOL, CINF, and MEDI
Material Science
Sponsored by COMP, Cosponsored by CINF, PHYS, PMSE, and POLY
Molecular Mechanics Applications: No Abbreviations
Sponsored by COMP, Cosponsored by CINF, MEDI, and PHYS

THURSDAY MORNING

Section A
San Diego Convention Center
Room 27A

General Papers Chemical Databases, Drug Discovery, and Chemical Structure Representation
R. Bienstock, Organizer, Presiding
8:30 127 Can we really do computer-aided drug design?
Matthew D Segall Abstract
8:50 128 Where screening starts: Effective preprocessing of chemical libraries
Matthias Hilbig, Adrian Kolodzik, Sascha Urbaczek, Matthias Rarey Abstract
9:10 129 Toward a gold standard: Improving the quality of public domain chemistry databases
Antony J Williams, Sean Ekins Abstract
9:30   Intermission.
9:40 130 ChemSpider as a knowledge base
Valery Tkachenko, Antony Williams, Aileen Day, Jon Steel Abstract
10:00 131 ChemSpider as a chemical term resolver
Valery Tkachenko, Antony Williams Abstract
10:20 132 How to design chemical patterns easily with an interactive editor
Karen T. Schomburg, Lars Wetzer, Matthias Rarey Abstract
10:40 133 Lexichem TK 2.1.0
Edward O Cannon Abstract
Drug Discovery Inside of a Ligand
Sponsored by COMP, Cosponsored by BIOL, CINF, and MEDI
Material Science
Sponsored by COMP, Cosponsored by CINF, PHYS, PMSE, and POLY
Molecular Mechanics Proteins are Just Plain Interesting
Sponsored by COMP, Cosponsored by BIOL, CINF, MEDI, and PHYS

THURSDAY AFTERNOON

Drug Discovery Talking About Ligands
Sponsored by COMP, Cosponsored by BIOL, CINF, and MEDI
Material Science
Sponsored by COMP, Cosponsored by CINF, PHYS, PMSE, and POLY
Molecular Mechanics Application of Our Hip Methodologies
Sponsored by COMP, Cosponsored by BIOL, CINF, MEDI, and PHYS
Molecular Mechanics Proteins: There is Nothing Plain and Simple About 'Em.
Sponsored by COMP, Cosponsored by BIOL, CINF, MEDI, and PHYS