Technical Program with Slides (new)

Here is a complete list of presentations with slides if available
  • 1) 'Relational database file can take us beyond the plain text file format'
    T O'Donnell1
    1. gNova, San Diego, CA, United States.
     
  • 3) 'Rule-based capture/storage of scientific data from PDF files and export using a generic scientific data model'
    Stuart J. Chalk1, Audrey Bartholomew1, Bashar Baraz1, John Turner1
    1. Department of Chemistry, University of North Florida, Jacksonville, FL, United States.
     
  • 4) 'Building linked-data, large-scale chemistry platform: Challenges, lessons, and solutions'
    Valery Tkachenko1, Alexey Pshenichnov1, Aileen Day1, Colin Batchelor1, Peter Corbett1
    1. Royal Society of Chemistry, Rockville, MD, United States.
     
  • 5) 'Towards a functional database for enzyme data: STRENDA DB'
    Carsten Kettner1, Martin G. Hicks1
    1. Beilstein Institut, Frankfurt/Main, Germany.
     
  • 6) 'Virtues and vicissitudes of curatorial data wrangling: The guide to pharmacology experience'
    Christopher Southan1
    1. Guide to PHARMACOLOGY, University of Edinburgh, Göteborg, Sweden.
     
  • 7) 'Finding better aim at a moving target by exploiting structural data'
    Marcel Verdonk1
    1. Astex Pharmaceuticals, Cambridge, United Kingdom.
     
  • 8) 'Bridging the dimensions: Seamless integration of 3D structure-based design and 2D structure-activity relationships to guide medicinal chemistry'
    Marcus Gastreich1, Matthew D. Segall3, Carsten Detering2, Edmund Champness3, Christian Lemmen1
    1. BioSolveIT, Sankt Augustin, Germany. 2. BioSolveIT Inc, Bellevue, WA, United States. 3. Optibrium Ltd, Cambridge, United Kingdom.
     
  • 9) 'Predicting binding affinity doesn't work, or does it?'
    Christian Lemmen1
    1. BioSolveIT, Sankt Augustin, Germany.
     
  • 10) 'Structural knowledge by prediction: Crystal structure prediction tests and progress'
    Colin Groom1, Jason Cole1, Anthony M. Reilly1
    1. Cambridge Crystallographic Data Centre, Cambridge, United Kingdom.
     
  • 11) 'Using physicochemical data and predictions in the risk assessment of mutagenic impurities'
    Susanne Stalford1
    1. Lhasa Limited, Leeds, United Kingdom.
     
  • 12) 'Profile-QSAR generation 2: Perfection, the enemy of the good?'
    Valery R. Polyakov1, Eric J. Martin2, Li Tian1
    1. GDC, NIBR, Lafayette, CA, United States. 2. Computational Chemistry, Novartis, El Cerrito, CA, United States.
     
  • 13) 'Open data is not enough: A look at the Research Data Alliance'
    Mark Parsons1
    1. Research Data Alliance , Boulder, CO, United States.
     
  • 14) 'Responses to the data revolution: CODATA on policy, data science, and capacity building'
    Simon Hodson1, John Rumble2
    1. CODATA, Paris, France. 2. R&R Data Services, Gaithersburg, MD, United States.
     
  • 15) 'Moving research forward with persistent identifiers and services'
    Patricia Cruse1
    1. DataCite, Berkeley, CA, United States.
     
  • 16) 'Discoverability and reusability of FAIR chemistry research data as a key outcome of registering persistent identifiers and standardised metadata with DataCite'
    Henry S. Rzepa1, Matthew J. Harvey2, Andrew Mclean3
    1. Chemistry, Imperial College London, London, United Kingdom. 2. HPC division, Imperial College London, London, United Kingdom. 3. ICT Division, Imperial College London, London, United Kingdom.
     
  • 17) 'Surveying and tracking the biomedical data landscape'
    Maryann E. Martone1
    1. Neurosciences, University of California, San Diego, San Diego, CA, United States.
     
  • 18) 'Data Observation Network for Earth: Earth and environmental science data management and discovery'
    Amber E. Budden1, William Michener1, Dave Vieglais2, Rebecca Koskela1, Heather Soyka1
    1. University of New Mexico, Albuquerque, NM, United States. 2. University of Kansas, Lawrence, KS, United States.
     
  • 19) 'California Digital Library: Advancing the digital transition of scholarly information'
    John Chodacki1
    1. California Digital Library, University of California, Oakland, CA, United States.
     
  • 20) 'Sigma-hole interactions for rational drug design'
    Suman Sirimulla1
    1. Basic Sciences, St.Louis College of Pharmacy, St. Louis, MO, United States.
     
  • 21) 'Deep convolutional neural networks for autonomous discovery of molecular interactions'
    Abraham Heifets1, Izhar Wallach2, Michael Dzamba3
    1. Atomwise, Inc., San Francisco, CA, United States. 2. Atomwise, Inc., San Francisco, CA, United States. 3. Atomwise, Inc., San Francisco, CA, United States.
     
  • 22) 'Crystallographic informatics: Similarity and statistics'
    Simon J. Coles2, Graham J. Tizzard2, Philip Adler1
    1. Chemistry, Haverford College, Haverford, PA, United States. 2. University of Southhampton, Hampshire, United Kingdom.
     
  • 23) 'Chemical fragment analysis of halogen bonds in protein binding sites'
    AhWing Chan1
    1. UCL, London, United Kingdom.
     
  • 24) 'Mining interaction data in the Cambridge structural database: Getting the rewards and removing the risks!'
    Jason Cole1, Peter A. Wood1, Neil Feeder1, Robin Taylor1, Colin Groom1
    1. CCDC, Cambridge, United Kingdom.
     
  • 25) 'Fast mining of adaptable interaction patterns in protein-ligand interface'
    Therese Inhester2, Matthias Rarey1
    1. University of Hamburg, Hamburg, Germany. 2. Center for Bioinformatics, University of Hamburg, Hamburg, Germany.
     
  • 26) 'Dual nature of a halogen atom'
    Mahesh Narayan1
    1. Chemistry, University of Texas at El Paso, El Paso, TX, United States.
     
  • 27) 'Crystal clear: Using statistical descriptions and analysis to understand crystallisation'
    Philip Adler2, Simon J. Coles4, Alex J. Norquist1, Joshua Schrier2, Dave Woods4, Sorelle Friedler1, Lucy Mapp3
    1. Haverford College, Bryn Mawr, PA, United States. 2. Chemistry, Haverford College, Haverford, PA, United States. 3. Chemistry, University of Southampton, Southampton, United Kingdom. 4. University of Southhampton, Hampshire, United Kingdom.
     
  • 28) 'Towards a fully automated creation of large protein structure ensembles'
    Stefan Bietz1, Matthias Rarey1
    1. University of Hamburg, Hamburg, Germany.
     
  • 29) 'On our way to the automated search for ligand-sensing cores'
    Tobias Brinkjost1, 2, Christiane Ehrt2, Petra Mutzel1, Oliver Koch2
    1. Faculty of computer science, TU Dortmund University, Dortmund, Germany. 2. Faculty of chemistry and chemical biology, TU Dortmund University, Dortmund, Germany.
     
  • 30) 'Deep learning in the 3rd dimension: Structure-based bioactivity prediction on novel targets'
    Abraham Heifets1, Izhar Wallach2, Michael Dzamba3
    1. Atomwise, Inc., San Francisco, CA, United States. 2. Atomwise, Inc., San Francisco, CA, United States. 3. Atomwise, Inc., San Francisco, CA, United States.
     
  • 31) 'CDD vision: Advanced analytics, calculations, and visualization live in CDD vault'
    Barry A. Bunin1
    1. CDD, Belmont, CA, United States.
     
  • 32) 'Advances in data provisioning'
    Barry A. Bunin1
    1. CDD, Belmont, CA, United States.
     
  • 33) 'Chemical information on the web: Find and be found'
    Asta Gindulyte1
    1. National Center for Biotechnology Information, U.S. National Library of Medicine, Bethesda, MD, United States.
     
  • 34) 'Quantifying the effect that chemical environment exerts upon changes in property in matched molecular pairs analysis'
    Iva Lukac1, Andrew Leach1, 3, Edward J. Griffen3, Alexander Dossetter2
    1. School of Pharmacy and Biomolecular Sciences, Liverpool John Moores University, Liverpool, United Kingdom. 2. MedChemica Limited, Macclesfield, United Kingdom. 3. Medchemica Ltd, Macclesfield, United Kingdom.
     
  • 35) 'CSNAP: A new chemoinformatics approach for target identification using chemical similarity networks'
    Yu-Chen Lo1, Silvia Senese1, Chien-Ming Li3, Qiyang Hu2, Yong Huang3, Robert Damoiseaux4, Jorge Torres1
    1. Chemistry and Biochemistry, University of California, Los Angeles, Los Angeles, CA, United States. 2. Institute for Digital Research and Education, University of California, Los Angeles, Los Angeles, CA, United States. 3. Drug Study Units, University of California, San Francisco, San Francisco, CA, United States. 4. Molecular Shared Screening Resource, University of California, Los Angeles, Los Angeles, CA, United States.
     
  • 36) 'Prediction and quantification of cation-? interactions in ligand-bromodomain binding: Using quantum chemistry to capture electronic effects'
    Wilian Augusto Cortopassi1, Robert S. Paton1
    1. Chemistry Research Laboratory, University of Oxford, Oxford, United Kingdom.
     
  • 37) '3Dmol.js: Chemical structure visualization for the modern web'
    Jasmine L. Collins1, Matthew Ragoza3, Justin Jensen4, David Koes2
    1. Computer Science/Neuroscience, University Of Pittsburgh, Pittsburgh, PA, United States. 2. Computational and Systems Biology, University of Pittsburgh, Pittsburgh, PA, United States. 3. University Of Pittsburgh, Pittsburgh, PA, United States. 4. Pittsburgh Science & Technology Academy, Pittsburgh, PA, United States.
     
  • 38) 'General purpose 2D and 3D similarity approach to identify hERG blockers'
    Patric Schyman1, Ruifeng Liu1, Anders Wallqvist1
    1. DoD Biotechnology High Performance Computing Software Applications Institute, Frederick, MD, United States.
     
  • 39) 'Indexing techniques and algorithms to efficiently mine interaction patterns in large sets of protein-ligand-complexes'
    Therese Inhester2, Matthias Rarey1
    1. University of Hamburg, Hamburg, Germany. 2. Center for Bioinformatics, University of Hamburg, Hamburg, Germany.
     
  • 40) 'Development and application of multiclass QSAR models for predicting human skin sensitization'
    Vinicius M. Alves3, 2, Alexey Zakharov1, Eugene Muratov3, Denis Fourches5, Nicole Kleinstreuer4, Judy Strickland4, Carolina H. Andrade2, Alexander Tropsha3
    1. CADD Group, Chemical Biology Laboratory, Center for Cancer Research, National Cancer Institute, Frederick, MD, United States. 2. Faculty of Pharmacy, Federal University of Goias, Goiania, Goias, Brazil. 3. UNC Eshelman School of Pharmacy, University of North Carolina at Chapel Hill, Chapel Hill, NC, United States. 4. Contractor supporting the NTP Interagency Center for the Evaluation of Alternative Toxicological Methods (NICEATM), ILS, Inc., Research Triangle Park, NC, United States. 5. Department of Chemistry and Bioinformatics Research Center, North Carolina State University, Chapel Hill, NC, United States.
     
  • 41) 'Virtual screening in the cloud computing environment'
    Aaron Cooper1, Mathew R. Koebel3, Grant Schmadeke1, Suman Sirimulla2
    1. Basic Sciences, St. Louis College of Pharmacy, St. Louis, MO, United States. 2. Basic Sciences, St.Louis College of Pharmacy, St. Louis, MO, United States. 3. Basic Sciences, St. Louis College of Pharmacy, St. Louis, MO, United States.
     
  • 42) 'Structural evolution of Tcn (n = 4-20) clusters from first-principles global minimization'
    Chad Priest1, De-en Jiang2
    1. Chemsitry, University California, Riverside, Riverside, CA, United States. 2. Department of Chemistry, University of California, Riverside, Riverside, CA, United States.
     
  • 43) 'PubChem BioAssay: A decade's practice for managing chemistry research data'
    Yanli Wang1
    1. NCBI, NLM, NIH , Building 38A, Room 5S506, 8600 Rockville Pike, Bethesda, MD, United States.
     
  • 44) 'Data infrastructural design for informing critical evaluation'
    Kenneth Kroenlein1
    1. Thermodynamics Research Center, National Institute of Standards and Technology, Boulder, CO, United States.
     
  • 45) 'Community-driven disciplinary data repositories: A case study'
    Ian Bruno1, Colin Groom1
    1. Cambridge Crystallographic Data Centre, Cambridge, United Kingdom.
     
  • 46) 'ICSU World Data System: Trusted data services for global science'
    Mustapha Mokrane1, Jean-Bernard Minster2, Rorie Edmunds1
    1. International Programme Office, ICSU World Data System, Koganei, Tokyo, Japan. 2. Institute of Geophysics and Planetary Physics, Scripps Institution of Oceanography, La Jolla, CA, United States.
     
  • 47) 'STRENDA and MIRAGE: Examples of community-based data reporting standardization initiatives'
    Martin G. Hicks1, Carsten Kettner1
    1. Beilstein Institut, Frankfurt, Germany.
     
  • 48) 'Standardizing the description of nanomaterials: The CODATA uniform description system'
    John Rumble1, Steven Freiman2, Clayton Teague3
    1. R&R Data Services, Gaithersburg, MD, United States. 2. Freiman Consulting, Potomac, MD, United States. 3. Teague Consulting, Gaithersburg, MD, United States.
     
  • 49) 'Scientific units in the electronic age'
    Stuart J. Chalk1
    1. Department of Chemistry, University of North Florida, Jacksonville, FL, United States.
     
  • 50) 'Toward semantic representation of science in electronic laboratory notebooks (ELNs)'
    Stuart J. Chalk1
    1. Department of Chemistry, University of North Florida, Jacksonville, FL, United States.
     
  • 51) 'New cloud-based ELN with built-in raw analytical data support and automatic structure confirmation capabilities'
    Santiago Dominguez Vivero1, Juan C. Cobas Gomez1, Santiago Fraga Castro1, Francisco Javier Sardina2
    1. Mestrelab Research SL, Hereford, Herefordshire, United Kingdom. 2. Chemistry, University of Santiago de Compostela, Santiago De Compostela, A Coruña, Spain.
     
  • 52) 'Mobile interfaces for a digital research notebook'
    Jeremy G. Frey2, Cerys Willoughby2, Simon J. Coles1, Richard J. Whitby3, Colin L. Bird2
    1. University of Southampton, Hampshire, United Kingdom. 2. University of Southampton, Southampton, United Kingdom. 3. Univeristy of Southampton, Southampton, Hants, United Kingdom.
     
  • 53) 'Not just another reaction database'
    Aileen Day2, Valery Tkachenko2, Alexey Pshenichnov2, Leah McEwen1, Simon J. Coles3, Richard J. Whitby3
    1. Clark Library, Cornell University, Ithaca, NY, United States. 2. Royal Society of Chemistry, Rockville, MD, United States. 3. University of Southhampton, Hampshire, United Kingdom.
     
  • 54) 'Directly upload data from an ELN into PubChem'
    Ben Shoemaker1, Asta Gindulyte1, Evan Bolton1, Steve Bryant1
    1. NCBI / NLM / NIH, Bethesda, MD, United States.
     
  • 55) 'Intuitive collaboration platform: A Scilligence story'
    Rajeev Hotchandani1, Jinbo Lee2
    1. Scilligence, Watertown, MA, United States. 2. Scilligence Corporation, Burlington, MA, United States.
     
  • 56) 'ACAS LIMS simplifies diverse data loading, management, and querying'
    John McNeil1, Guy Oshiro1, Brian C. Fielder1, Eva Gao1, Samuel Meyer1, Brian Bolt1, Fiona McNeil1, Matthew Shaw1, Kelley Carr1
    1. John McNeil & Co., San Diego, CA, United States.
     
  • 57) 'ChemEngine: An automated chemical data harvesting tool for molecular inventory and chemical computing from scientific literature'
    Muthukumarasamy Karthikeyan1, Renu Vyas2
    1. Digital Information Resource Centre, CSIR National Chemical Laboratory, Pune, India. 2. Chemical Engineering and Process Development, CSIR-National Chemical Laboratory, Pune, MH, India.
     
  • 58) 'Screening of materials for energy applications based on transport properties: Methods and data automation tools'
    Boris Kozinsky1
    1. Bosch Research, Waban, MA, United States.
     
  • 59) 'High-throughput chemical simulations and virtual screening for materials discovery'
    Mathew Halls1, David Giesen1, Thomas Hughes1, Shaun Kwak1, Thomas Mustard1, Jacob Gavartin1, Alexander Goldberg1, Yixiang Cao1
    1. Schrodinger Inc., San Diego, CA, United States.
     
  • 60) 'Machine learning and high-throughput quantum chemistry methods for the discovery of organic materials'
    Alan Aspuru-Guzik1
    1. Harvard University, Cambridge, MA, United States.
     
  • 61) 'Using drug discovery methods to accelerate the search for better battery materials'
    Joshua Schrier1
    1. Chemistry, Haverford College, Haverford, PA, United States.
     
  • 62) 'Combining density functional theory with cheminformatics for development of a new-paradigm ligand screening method in computational drug discovery'
    Art Cho1, 2
    1. Korea University, Seoul, Korea (the Republic of). 2. Quantum Bio Solutions, Seoul, Korea (the Republic of).
     
  • 63) 'Discovery through deterministic optimization: Navigating chemical space for effective material design'
    Jennifer M. Elward1, Christopher B. Rinderspacher1
    1. Army Research Laboratory, Aberdeen Proving Ground, MD, United States.
     
  • 64) 'Authoring tools to automate data sharing in scientific publishing'
    John R. Kitchin1
    1. Chemical Engineering, Carnegie Mellon University, Pittsburgh, PA, United States.
     
  • 65) 'Facilitating the inclusion of analytical raw data in the submission and review process'
    Santiago Dominguez Vivero1, Juan C. Cobas Gomez1, Felipe Seoane1, Jose A. Garcia Pulido1, Agustin Barba1, Jesus A. Varela Carrete2
    1. Mestrelab Research SL, Hereford, Herefordshire, United Kingdom. 2. Chemistry, University of Santiago de Compostela, Santiago de Compostela, A Coruña, Spain.
     
  • 66) 'Crystallography: A domain exemplar for chemistry data management'
    Simon J. Coles1
    1. University of Southhampton, Hampshire, United Kingdom.
     
  • 67) 'Are data management solutions developed for commercial organizations suitable for academic research?'
    Mariana E. Vaschetto1, Tom Oldfield1, Michael J. Hartshorn1
    1. Dotmatics, Bishops Stortford, United Kingdom.
     
  • 68) 'Data sharing in life sciences R&D: Pre-competitive collaboration through the Pistoia Alliance'
    Carmen I. Nitsche1
    1. Pistoia Alliance, San Antonio, TX, United States.
     
  • 69) 'The Royal Society of Chemistry and the data publication landscape'
    Serin Dabb1
    1. The Royal Society of Chemistry, Cambridge, United Kingdom.
     
  • 70) 'Digital IUPAC: The need for global representation of chemistry and chemical information in the digital age'
    Jeremy G. Frey1
    1. University of Southampton, Southampton, United Kingdom.
     
  • 71) 'DIG chemistry: Establishing a research data interest group to address the many faces of chemical data management'
    Leah McEwen1
    1. Clark Library, Cornell University, Ithaca, NY, United States.
     
  • 72) 'Building a business with and without scientific computing: The five W's and one H'
    Steven M. Muskal1
    1. Suite 103-475, Eidogen, Oceanside, CA, United States.
     
  • 73) 'Interactive cheminformatics for occasional use in SMEs'
    Therese Inhester1, Matthias Hilbig3, Matthias Rarey2
    1. Center for Bioinformatics, University of Hamburg, Hamburg, Germany. 2. University of Hamburg, Hamburg, Germany. 3. Center for Bioinformatics, University of Hamburg, Hamburg, Germany.
     
  • 74) 'Playing by the rules: Knowing what applies and what information you have to maintain regarding your chemical inventory'
    Frankie K. Wood-Black1
    1. Ag., Science and Engineering, Northern Oklahoma College, Ponca City, OK, United States.
     
  • 75) 'ChemSpider: Search and share chemistry... for free'
    Serin Dabb1
    1. The Royal Society of Chemistry, Cambridge, United Kingdom.
     
  • 76) 'What chemists and other scientists need to know about their duty of disclosure under the new law governing the patenting process in the US'
    Xavier Pillai1
    1. Leydig Voit Mayer Ltd, Chicago, IL, United States.
     
  • 77) 'Monitoring the minnows: Using IP information to understand what small businesses are doing'
    Stephen R. Adams1
    1. Magister Ltd, Roche, Cornwall, United Kingdom.
     
  • 78) 'Patent information in PubChem for small businesses and startups'
    Sunghwan Kim1, Paul Thiessen1, Evan Bolton1, Steve Bryant1
    1. National Library of Medicine, National Institutes of Health, Rockville, MD, United States.
     
  • 79) 'Open patent chemistry "big bang" presents large opportunities for small enterprises'
    Christopher Southan1
    1. Guide to PHARMACOLOGY, University of Edinburgh, Göteborg, Sweden.
     
  • 80) 'In silico, high-throughput screening of non-fullerene acceptor materials for applications of organic photovoltaic devices: A Harvard clean energy project study'
    Steven A. Lopez1, Edward Pyzer-Knapp1, Alan Aspuru-Guzik1
    1. Harvard University, Cambridge, MA, United States.
     
  • 81) 'Regioselectivity prediction of metabolic reactions based on ab initio derived descriptors'
    Arndt R. Finkelmann2, Andreas H. Göller1, Gisbert Schneider2
    1. Global Drug Discovery, Bayer Pharma AG, Wuppertal, Germany. 2. Department of Chemistry and Applied Biosciences, ETH Zurich, Zurich, Switzerland.
     
  • 82) 'COSMO-based approach for the design of solvents to optimize reaction rates'
    Nicholas D. Austin1, Nikolaos V. Sahinidis2, Daniel W. Trahan3
    1. Chemical Engineering, Carnegie Mellon University, Bowling Green, KY, United States. 2. Dept Chemical Engineering, Carnegie Mellon University, Pittsburgh, PA, United States. 3. The Dow Chemical Company, Freeport, TX, United States.
     
  • 83) 'Efficient, first-principles-based screening for high-charge carrier mobility in organic crystals'
    Christoph Schober1, Karsten U. Reuter1, Harald Oberhofer1
    1. Chair of Theoretical Chemistry, Technical University Munich, Garching, Germany.
     
  • 84) 'Data-driven chemistry: From small molecules to discovery of new functional materials'
    Olexandr Isayev2, Alexander Tropsha1
    1. Univ of North Carolina, Chapel Hill, NC, United States. 2. UNC Eshelman School of Pharmacy, University of North Carolina at Chapel Hill, Chapel Hill, NC, United States.
     
  • 85) 'Multi-agent approach for molecular modeling in chemical vapor deposition'
    Luke E. Achenie1
    1. Virginia Tech, Blacksburg, VA, United States.
     
  • 86) 'Towards knowledge representation improvements in chemistry'
    Evan Bolton1
    1. NCBI / NLM / NIH, Warrenton, VA, United States.
     
  • 87) 'Chemical classifications for biology and medicine'
    Minoru Kanehisa1
    1. Institute for Chemical Research, Kyoto University, Uji Kyoto, Japan.
     
  • 89) 'ChEBI database and ontology: A key resource for chemical biology and metabolomics'
    Gareth Owen1
    1. EMBL-EBI, Ely, United Kingdom.
     
  • 90) 'Classifying chemistry: Current efforts in Canada'
    David S. Wishart1
    1. Biological Sciences, University of Alberta, Edmonton, AB, Canada.
     
  • 91) 'Classifying compounds in public databases'
    Lutz Weber1
    1. IT, OntoChem, Germering, Germany.
     
  • 92) 'Automated structural and functional annotation of small molecules using integrated chemical ontologies: ClassyFire, ChemOnt, and downstream applications'
    Yannick Djoumbou Feunang1
    1. Biological Sciences, University Of Alberta, Edmonton, AB, Canada.
     
  • 93) 'Evaluation of machine-generated chemical ontologies for molecular information'
    Stephen Boyer1, Thomas Griffin1, Eric Louie1
    1. IBM Research, San Jose, CA, United States.
     
  • 94) 'Connecting 3D chemical data with biological information'
    Ian Bruno1, Suzanna Ward1, Elizabeth Thomas1, Colin Groom1
    1. Cambridge Crystallographic Data Centre, Cambridge, United Kingdom.
     
  • 95) 'PubChem BioAssay: Link chemical research to GenBank and beyond'
    Yanli Wang1
    1. Building 38a, Room 5s506, Bethesda, MD, United States.
     
  • 97) 'Predicting adverse drug events using literature-based pathway analysis'
    James Rinker1, Timothy Hoctor1
    1. R & D Solutions, Elsevier Inc., Philadelphia, PA, United States.
     
  • 98) 'Intersecting different databases to define the inner and outer limits of the data-supported druggable proteome'
    Christopher Southan1
    1. Guide to PHARMACOLOGY, University of Edinburgh, Göteborg, Sweden.
     
  • 99) 'Applications of drug-target data in translating genomic variation into drug discovery opportunities'
    Anna Gaulton1
    1. Chemogenomics Team, European Molecular Biology Laboratory - European Bioinformatics Institute, Cambridge, United Kingdom.
     
  • 100) 'NIH public access policy'
    Neil Thakur1
    1. NIH, Rockville, MD, United States.
     
  • 101) 'U.S. Department of Energy public access plan'
    Laura Biven1
    1. US Department of Energy, Washington, D.C., District Of Columbia, United States.
     
  • 102) 'Helping authors and funders achieve open access goals at ACS Publications'
    Darla Henderson1
    1. Publications Division, American Chemical Society, Washington, District Of Columbia, United States.
     
  • 103) 'Libraries at the hub as the federally funded research wheel turns to open'
    Shannon Kipphut-Smith1, Betty Rozum2, Becky Thoms3
    1. Rice University, Houston, TX, United States. 2. Utah State University, Logan, UT, United States. 3. Utah State University, Logan, UT, United States.
     
  • 104) 'SHARE phase II: Enhancing the dataset and engaging the community'
    Judy Ruttenberg1
    1. Association of Research Libraries, Washington, DC, United States.
     
  • 105) 'Supporting openness and reproducibility in scientific research: The Center for Open Science'
    Sara Bowman1
    1. Center for Open Science, Charlottesville, VA, United States.
     
  • 106) 'Impact of open publishing: Scalability, sustainability, and success'
    Ann Gabriel1
    1. Elsevier, New York, NY, United States.
     
  • 107) 'Representing the chemistry of 800,000 crystal structures'
    Suzanna Ward1, Ian Bruno1, Colin Groom1
    1. Cambridge Crystallographic Data Centre, Cambridge, United Kingdom.
     
  • 108) 'CHEMnetBASE and beyond: CRC handbooks and dictionaries in today's world'
    Fiona Macdonald1, Megan Eisenbraun2
    1. Taylor and Francis, Boca Raton, FL, United States. 2. Taylor & Francis, London, United Kingdom.
     
  • 109) 'Collection, curation, and communication of thermophysical and thermochemical property data at the NIST Thermodynamics Research Center'
    Andrei Kazakov1, Robert Chirico3, Chris D. Muzny4, Vladimir Diky5, Eugene Paulechka1, Ala Bazyleva1, Joseph Magee2, Scott A. Townsend1, Kenneth Kroenlein2
    1. NIST, Boulder, CO, United States. 2. Thermodynamics Research Center, National Institute of Standards and Technology, Boulder, CO, United States. 3. National Institute of Standards Technology, Boulder, CO, United States. 4. NIST, Boulder, CO, United States. 5. NIST, Boulder, CO, United States.
     
  • 110) 'Building a better materials science database: Challenges and opportunities'
    Robin Padilla1, Michael Klinge1
    1. Corporate Markets & Databases, Springer Nature, Heidelberg, Germany.
     
  • 111) 'TCI's approaches to chemical information for researchers'
    Haruhiko Taguchi1, Tracey Barber2
    1. RD (Information Management) Department, Tokyo Chemical Industry Co Ltd, Chuo-ku Tokyo, Japan. 2. Marketing, TCI America, Cambridge, MA, United States.
     
  • 112) 'Presenting the latest scientific knowledge on an e-commerce website'
    Jonathan Stephan1
    1. Sigma Aldrich, Saint Louis, MO, United States.
     
  • 113) 'Beyond chemistry: Collect, organize, and visualize scientific data on the web'
    David Deng1, Rajeev Hotchandani1, Jinbo Lee1
    1. Scilligence, Burlington, MA, United States.
     
  • 115) 'Reactome pathway knowledgebase: Connecting pathways, networks, and disease'
    Robin A. Haw1
    1. Informatics and Bio-computing, OICR, Toronto, ON, Canada.
     
  • 116) 'Competitive intelligence workbench: Getting access to information for decision making'
    Huijun wang1
    1. Merck, Kenilworth, NJ, United States.
     
  • 117) 'Using systems biology in computational drug design workflows'
    George Nicola1, Bruce Kovacs1
    1. Afecta Pharmaceuticals, Irvine, CA, United States.
     
  • 118) 'Combining semantic triples across domains to identify new and novel relationships and knowledge'
    Matthew Clark1, Frederik van den Broek1, Anton Yuryev1, Maria Shkrob1, Sherri Matis-Mitchell1, Timothy Hoctor2
    1. R & D Solutions, Elsevier Inc., Philadelphia, PA, United States. 2. R & D Solutions, Elsevier Inc., Philadelphia, PA, United States.
     
  • 119) 'Are we ready to define the scholarly commons?'
    Maryann E. Martone1, 2
    1. Neurosciences, University of California, San Diego, San Diego, CA, United States. 2. Hypothes.is, San Francisco, CA, United States.
     
  • 120) 'Research data curation services at UC San Diego library'
    Ho Jung Yoo1, David Minor1
    1. Library, UC San Diego, San Diego, CA, United States.
     
  • 121) 'Is open science an inevitable outcome of e-science?'
    Jeremy G. Frey1
    1. University of Southampton, Southampton, United Kingdom.
     
  • 122) 'Navigating the research data ecosystem'
    Dan Valen1
    1. figshare, Brooklyn, NY, United States.
     
  • 123) 'Funding mandates and policies: A database provider's response'
    Ian Bruno1, Colin Groom2, Amy Sarjeant1
    1. Cambridge Crystallographic Data Centre, Cambridge, United Kingdom. 2. CCDC, Cambridge, United Kingdom.
     
  • 124) 'Quest to find "broader impact": How funding bodies are using altmetrics to evaluate funded research and grant applications'
    Sara Rouhi1
    1. Altmetric, Washington, DC, District Of Columbia, United States.
     
  • 125) 'Analytical data, the web, and standards for unified laboratory informatics databases'
    Graham A. Mc Gibbon1, Patrick D. Wheeler2
    1. Advanced Chemistry Development (ACD/Labs), Toronto, ON, Canada. 2. Product Development, Advanced Chemistry Development, Encinitas, CA, United States.
     
  • 126) 'From molecular formulas to Markush structures: Different levels of knowledge representation in chemistry'
    Michael Braden1
    1. ChemAxon, Cambridge, MA, United States.
     
  • 127) 'Strategies for creating knowledge from chemistry and text data'
    Tom Oldfield1, Mariana E. Vaschetto1, Jeff Nauss2
    1. Dotmatics, Bishops Stortford, United Kingdom. 2. Linguamatics, San Diego, CA, United States.
     
  • 128) 'Combined structure and reaction retrieval in scientific content: What satisfied users in the past and what they demand for the future'
    Guido F. Herrmann1, Josef Eiblmaier2, Valentina Eigner-Pitto2
    1. Georg Thieme Verlag Kg, Stuttgart, Germany. 2. InfoChem GmbH, Munich, Germany.
     
  • 129) 'Harnessing chemical and toxicological data for the evaluation of food ingredients and packaging'
    Diane M. Schmit1, Tammy Page1, Kirk B. Arvidson1, Patra Volarath1, Leighna Holt1
    1. US Food and Drug Administration, College Park, MD, United States.
     
  • 130) 'Expansion of DSSTox: Leveraging public data to create a semantic cheminformatics resource with quality annotations for support of U.S. EPA applications'
    Christopher Grulke2, Inthirany Thillainadarajah1, Antony J. Williams1, David Lyons1, Jeff Edwards1, Ann Richard1
    1. National Center for Computational Toxicology, US EPA, Research Triangle Park, NC, United States. 2. Zachary Piper Solutions, New Hill, NC, United States.
     
  • 131) 'Comparative toxicogenomics database: Advancing understanding of molecular connections among chemicals, genes, and diseases'
    Cynthia J. Grondin1, Allan P. Davis1, Thomas C. Weigers1, Carolyn J. Mattingly1
    1. Biology, North Carolina State University, Raleigh, NC, United States.
     
  • 132) 'Wikidata: Advancing science through semantic integration of genes, diseases, and drugs'
    Benjamin M. Good1, Elvira Mitraka2, Andra Waagmeester1, 3, Sebastian Burgstaller-Muehlbacher1, Timothy Putman1, Andrew Su1, Lynn Schriml4
    1. Department of Molecular and Experimental Medicine, Scripps Research Institute, La Jolla, CA, United States. 2. Institute for Genome Sciences, University of Maryland School of Medicine, Baltimore, MD, United States. 3. Micelio, Antwerp, Belgium. 4. Epidemiology and Public Health, Institute for Genome Sciences, University of Maryland School of Medicine, Baltimore, MD, United States.
     
  • 133) 'From dusty stacks to an information hub: Reimagining the UF libraries'
    Neelam Bharti1, Sara Gonzalez2
    1. Marston Science Library, University of Florida, Gainesville, FL, United States. 2. Marston Science Library, Gainesville, FL, United States.
     
  • 134) 'Expanding the research commons model into disciplinary instances'
    Jeremy R. Garritano1
    1. University Libraries, University of Maryland, College Park, MD, United States.
     
  • 135) 'Libraries for the future: A digital economy perspective'
    Jeremy G. Frey1, Steven Brewer1
    1. University of Southampton, Southampton, United Kingdom.
     
  • 136) 'Leveraging the interdisciplinarity of chemistry: Building interdisciplinary collaborations'
    Kiyomi Deards1
    1. Research and Instructional Services, University of Nebraska-Lincoln, Lincoln, NE, United States.
     
  • 137) 'Predicting local trends in scholarly communication for decision-making in collection development: An exploration beyond citation analysis'
    Ye Li1
    1. University of Michigan, Ann Arbor, MI, United States.
     
  • 138) 'Academic technologies: A new library service to offer advanced software training'
    Vincent F. Scalfani1, Melissa F. Green1
    1. University Libraries, University of Alabama, Tuscaloosa, AL, United States.
     
  • 139) 'Enhanced chemical understanding through 3D-printed models'
    Amy Sarjeant1, Peter A. Wood4, Ian Bruno1, Ye Li2, Vincent F. Scalfani3, Shawn O'Grady2
    1. Cambridge Crystallographic Data Centre, Cambridge, United Kingdom. 2. University of Michigan, Ann Arbor, MI, United States. 3. University Libraries, University of Alabama, Tuscaloosa, AL, United States. 4. CCDC, Cambridge, United Kingdom.
     
  • 140) 'IUPHAR/BPS guide to pharmacology (GtoPdb): Concise mapping for the triples of chemistry, data, and protein target classifications'
    Christopher Southan1, Joanna L. Sharman1, Adam J. Pawson1, Elena Faccenda1, Jamie A. Davies1
    1. Guide to PHARMACOLOGY, University of Edinburgh, Göteborg, Sweden.
     
  • 141) 'Open PHACTS: Semantic interoperability for drug discovery'
    Herman Van Vlijmen1, Open PHACTS Consortium2
    1. Computational Chemistry, Discovery Sciences EU, Janssen, Beerse, Belgium. 2. http://www.openphacts.org, Vienna, Austria.
     
  • 142) 'Representation of drug discovery knowledge in the ChEMBL and SureChEMBL databases'
    Anna Gaulton1
    1. Chemogenomics Team, European Molecular Biology Laboratory - European Bioinformatics Institute, Cambridge, United Kingdom.
     
  • 143) 'Chemical knowledge representation and access in Wolfram|Alpha and Mathematica'
    Eric W. Weisstein1
    1. Scientific Content, Wolfram|Alpha, Champaign, IL, United States.
     
  • 144) 'Helping people navigate the changing seas of scientific information'
    David Evans1, Pieder Caduff1, Thibault Geoui2, Juergen Swienty-Busch2
    1. Reed Elsevier Properties SA, Neuchatel, Switzerland. 2. Elsevier Information Systems, GmbH, Frankfurt, Germany.
     
  • 145) 'Characterization and categorization of novel knowns, unknowns, and the interface between physical and digital'
    Graeme Whitley1, Bernd Berger2, Timothy Adams2
    1. Wiley, Hoboken, NJ, United States. 2. Wiley-VCH, Weinheim, Germany.
     
  • 146) 'Semantic approaches for biochemical knowledge discovery'
    Michel Dumontier1
    1. Medicine, Stanford University, Stanford, CA, United States.
     
  • 147) 'Leveraging the VIVO research networking system to facilitate collaboration and data visualization'
    Michaeleen Trimarchi1, Danielle Bodrero Hoggan1
    1. Kresge Library, The Scripps Research Institute, La Jolla, CA, United States.
     
  • 148) 'Stanford profiles created to support the university's scholarly community'
    Grace Baysinger1
    1. Swain Chem & Chem Eng Library, Stanford University Libraries, San Jose, CA, United States.
     
  • 149) 'Managing researchers' reputations throughout the research life cycle'
    Linda Galloway1, Anne Rauh1
    1. Syracuse University Libraries, Syracuse, NY, United States.
     
  • 150) 'Anatomy of the chemistry research enterprise in the academic sector: Serving the underserved in a large research institution'
    Leah McEwen1
    1. Clark Library, Cornell University, Ithaca, NY, United States.
     
  • 151) 'Safety use case for chemical safety information'
    Ralph Stuart1
    1. Dept of Env Hlth Safety, Keene State College, Keene, NH, United States.
     
  • 152) 'PubChem BioAssay: Grow with the community'
    Yanli Wang1
    1. Building 38a, Room 5s506, Bethesda, MD, United States.
     
  • 153) 'Linking chemical and non-chemical data in structured product labeling'
    Yulia Borodina1, Bill Hess1, CoCo Tsai1, Pete Phong1, Lonnie Smith1
    1. FDA, Catonsville, MD, United States.
     
  • 154) 'Ginas: A global effort to define and index substances in medical products'
    Tyler A. Peryea1, Lawrence Callahan2
    1. Informatics, NIH NCATS, North Bethesda, MD, United States. 2. FDA, Silver Spring, MD, United States.
     
  • 155) 'TranSMART Foundation: An open-data and open-science platform to integrate molecular and clinical data in translational research and precision medicine'
    Rudolph Potenzone1
    1. tranSMART Foundation, Redmond, WA, United States.
     
  • 156) 'Leveraging RxNorm and drug classifications for analyzing prescription datasets'
    Olivier Bodenreider1
    1. Lister Hill National Center for Biomedical Communications, National Library of Medicine, Bethesda, MD, United States.
     
  • 157) 'Evolution of digital and semantic chemistry at Southampton'
    Jeremy G. Frey1, Simon J. Coles2, Colin L. Bird1
    1. University of Southampton, Southampton, United Kingdom. 2. University of Southhampton, Hampshire, United Kingdom.
     
  • 158) 'Implementing chemistry platform for OpenPHACTS: Lessons learned'
    Colin Batchelor1, Alexey Pshenichnov1, Jon Steele1, Valery Tkachenko1
    1. Royal Society of Chemistry, Rockville, MD, United States.
     
  • 159) 'Representation of molecular structures and related computations on the semantic web: A universal data model and its ontology'
    Mirek Sopek2, Stuart J. Chalk1, Neil S. Ostlund2, Jacob W. Bloom2
    1. Department of Chemistry, University of North Florida, Jacksonville, FL, United States. 2. Chemical Semantics, Inc., Gainesville, FL, United States.
     
  • 160) 'GlyTouCan international glycan structure repository using semantic web technologies'
    Issaku Yamada1, Kiyoko Aoki-Kinoshita2, 3, Nobuyuki Aoki2, Daisuke Shinmachi2, Masaaki Matsubara1, Akihiro Fujita2, Shinichiro Tsuchiya2, Shujiro Okuda4, Noriaki Fujita3, Hisashi Narimatsu3
    1. The Noguchi Institute, Tokyo, Japan. 2. Graduate School of Engineering, Soka University, Tokyo, Japan. 3. Research Center for Medical Glycoscience, AIST, Tsukuba, Japan. 4. Graduate School of Medical and Dental Sciences, Niigata University, Niigata, Japan.
     
  • 161) 'Progress toward a conformational database for sesquiterpene reaction pathways'
    Jordan D. Zehr2, Dean J. Tantillo1, Christian S. Hamann3
    1. Dept Chemistry, UC Davis, Davis, CA, United States. 2. Chemistry & Biochemistry, Albright College, Reading, PA, United States. 3. Chemistry & Biochemistry, Albright College, Reading, PA, United States.
     
  • 162) 'OMPOL: Visualization of large chemical spaces'
    Peter Corbett1, Colin Batchelor1, Alexey Pshenichnov1, Valery Tkachenko1
    1. Royal Society of Chemistry, Rockville, MD, United States.
     
  • 163) 'Comparison of machine learning algorithms for the prediction of critical values and acentric factors for pure compounds'
    Wendy Carande1, Andrei Kazakov1, Kenneth Kroenlein1
    1. NIST, Boulder, CO, United States.
     
  • 164) 'Optimal superposition of arbitrarily ordered molecules using the Kuhn-Munkres algorithm'
    Berhane Temelso1, Joel Mabey1, Toshiro Kubota3, George C. Shields2
    1. 701 Moore Avenue, Bucknell University, Lewisburg, PA, United States. 2. Deans Office, 113 Marts Hall, Bucknell University, Lewisburg, PA, United States. 3. Mathematical Sciences, Susquehanna University, Selinsgrove, PA, United States.
     
  • 165) 'Predicting drug-induced hepatic systems' toxicity by integrating transporter interaction profiles'
    Eleni Kotsampasakou1, Gerhard F. Ecker1
    1. Department of Pharmaceutical Chemistry, University of Vienna, Vienna, Austria.
     
  • 166) 'Ontology for biomedical investigations (OBI)'
    Bjoern Peters1, James A. Overton1, Randi Vita1, OBI consortium1
    1. Division of Vaccine Discovery, La Jolla Institute for Allergy & Immunology, La Jolla, CA, United States.
     
  • 167) 'Protein ontology: Fostering connections in chemical biology'
    Darren Natale1, 2
    1. Georgetown University Medical Center, Washington, DC, United States. 2. PRO Consortium, Washington, DC, United States.
     
  • 168) 'Ontologies for classifying and modeling drug discovery data'
    Stephan Schuerer1, 3, Asiyah Yu Lin1, Saurabh Mehta1, Hande Kücük McGinty2, Qiong C. Cheng3, Amar Koleti3, Nooshin Zadeh1, Dusica Vidovic1, 3
    1. Pharmacology, University of Miami, Miami, FL, United States. 2. Computer Science, University of Miami, Miami, FL, United States. 3. Center for Computational Science, University of Miami, Miami, FL, United States.
     
  • 169) 'Immune Epitope Database (IEDB) and its use of formal ontologies'
    Randi Vita1, James A. Overton1, Bjoern Peters1
    1. Division of Vaccine Discovery, La Jolla Institute for Allergy & Immunology, La Jolla, CA, United States.
     
  • 170) 'PubChemRDF: Semantic annotation and search'
    Gang Fu1, Evan Bolton2
    1. NCBI, NIH, Rockville, MD, United States. 2. NCBI, NIH, Bethesda, MD, United States.
     
  • 171) 'Generic scientific data model and ontology for representation of chemical data'
    Stuart J. Chalk1
    1. Department of Chemistry, University of North Florida, Jacksonville, FL, United States.