PRESENTATION ACS SPRING 2018: Sharing chemical structures with peer-reviewed publications. Are we there yet?

26 Mar

Sharing chemical structures with peer-reviewed publications. Are we there yet?

In the domain of chemistry one of the greatest benefits to publishing research is that data can be shared. Unfortunately, the vast majority of chemical structure data associated with scientific publications remain locked up in document form, primarily in PDF files or trapped on webpages. Despite the explosive growth of online chemical databases and the overall maturity of cheminformatics platforms, many barriers stifle the exchange of chemical structures via publications. These challenges include incomplete support by accepted standards (especially InChI) for advanced stereochemistry, organometallic compounds and generic “Markush” representations, the difference between human-readable and computer-readable forms of data, and challenges with the computer representation of chemical structures. To address these obstacles to chemical structure sharing, US EPA National Center for Computational Toxicology scientists are using a combination of cheminformatics applications and online repositories to distribute chemical structure data associated with their publications. This presentation will describe how EPA-NCCT chemical structure data that is amenable to indexing and distribution are shared and highlight the benefit of open data sharing for modeling, data integration, and increasing research impact. This abstract does not reflect U.S. EPA policy.


About tony

Founder of ChemZoo Inc., the host of ChemSpider ( ChemSpider is an open access online database of chemical structures and property transaction based services to enable chemists around the world to data mine chemistry databases. The Royal Society of Chemistry acquired ChemSpider in May 2009. Presently working as a consortium member of the OpenPHACTS IMI project ( This focuses on how drug discovery can utilize semantic technologies to improve decision making and brings together 22 European team members to develop an infrastructure to link together public and private data for the drug discovery community. I am also involved with the PharmaSea FP7 project ( trying to identify new classes of marine natural products with potential pharmacological activity. I am also one of the hosts for three wikis for Science: ScientistsDB, SciMobileApps and SciDBs. Over the past decade I held many responsibilities including the direction of the development of scientific software applications for spectroscopy and general chemistry, directing marketing efforts, sales and business development collaborations for the company. Eight years experience of analytical laboratory leadership and management. Experienced in experimental techniques, implementation of new NMR technologies, walk-up facility management, research and development, manufacturing support and teaching. Ability to provide situation analysis, creative solutions and establish good working relationships. Prolific author with over a 150 peer-reviewed scientific publications, 3 patents and over 300 public presentations. Specialties Leadership in the domain of free access Chemistry, Product and project management, Organizational and Leadership development, Competitive analysis and Business Development, Entrepreneurial.
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Posted by on March 26, 2018 in ACS Meetings


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