Thursday - Morning
- 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”
Thursday - Afternoon
- 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”
Friday - Morning
- 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”
Friday - Afternoon
- 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