5th Meeting on U.S. Government Chemical Databases and Open Chemistry, Frederick, MD, August 25-26, 2011

• Marc Nicklaus, Introduction
• Kirk Arvidson, FDA/CFSAN, “Development of an Institutional Knowledge-base at FDA’s Center for Food Safety and Applied Nutrition”
• Chihae Yang, Altamira LLC, “Ontology Development for Nanomaterials Safety”
• Huixiao Hong, FDA/NCTR, “EDKB: Endocrine Disruptors Knowledge Base at the FDA”
• Frank Switzer, FDA/OC, “The FDA/USP Substance Registration System as an Informational Bridge Between Chemistry and Biology”
• Eugene Demchuk, CDC, “Chemical Toxicity Databases at NCEH/ATSDR”
• Ann Richard, EPA/NCCT, “Tox21 and ToxCast Chemical Landscapes: Laying the Foundation for 21st Century Toxicology”
• Nina Jeliazkova, Ideaconsult Ltd., “Seamless and uniform access to chemical data and tools: Experience gained in developing the OpenTox framework”

• Steve Heller, NIST, “The Status of the InChI Project”
• Jonathan Goodman, IUPAC & RSC, “InChI and Reactions”
• Evan Bolton, NCBI/NLM, “PubChem: A significant resource for scientists”
• Wolf-D. Ihlenfeldt, Xemistry GmbH, “Accessing U.S. Government Databases with the CACTVS Toolkit”
• Markus Sitzmann, NCI, “NCI/CADD Chemical Identifier Resolver: Indexing and Analysis of Available Chemistry Space”
• Marcus Hanwell, Kitware, Inc., “Chemical Databases and Open Chemistry on the Desktop”

• Jasmine Young, RCSB, “Management and Distribution of Chemical Data in the PDB”
• James Dunbar, UMich, “CSAR and Binding MOAD: Two different databases, two different aims, one common goal provide the best protein-ligand data”
• Renxiao Wang, Shanghai Inst. Org. Chem., “The PDBbind Database: A Comprehensive Collection of the Binding Data and Structures of the Complexes in the Protein Data Bank”
• Michael Gilson, UCSD, “BindingDB: A Protein-Ligand Database for Drug Discovery”
• John Overington, EMBL-EBI, “ChEMBL - An Open Data resource for drug discovery”
• Antony Williams, RSC, “ChemSpider: A Crowdsourcing Environment for Hosting and Validating Chemistry Resources”
• Talapady N Bhat, NIST, “Managing 2D and 3D Ligand Fragments from Disparate Large Resources”

• John Irwin, UCSF, “ZINC – A database of commercially available compounds for virtual screening”
• Scott Hutton, ChemNavigator/Sigma-Aldrich, “Aldrich Market Select Chemistry Portal, a new publicly accessible resource under development at Sigma-Aldrich”
• Noel O’Boyle, Open Babel Development Team, “Improving the quality of chemical databases with community-developed tools (and vice versa)”
• Andrew Lang, Oral Roberts Univ., and Jean-Claude Bradley, Drexel Univ., “The collection, curation and modeling of open melting point measurements”
• Martin Walker, SUNY, “Validation of Wikipedia Chemical Data”
• Gregory Landrum, NIBR, “The RDKit and PostgreSQL: An open-source database system for chemistry”
• Koji Nakagawa, Kyushu Univ., “Digitizing Chemical Structure Images of Japanese Published Patent Applications into a Searchable Format”
• Marc Zimmermann, Univ. Bonn, “Evaluation of different benchmark sets and evaluation methods for automatic extraction of chemical entities from text and image”
• Stephen Boyer, IBM, “Computer Curation of WW Intellectual Property (patents) and the Scientific Literature”

M. C. Nicklaus

Last Update: 2011-10-24