Science Inventory

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

Citation:

Williams, A. Sharing chemical structures with peer-reviewed publications. Are we there yet? American Chemical Society Spring Meeting, New Orleans, LA, March 18 - 22, 2018.

Impact/Purpose:

Abstract for presentation at the ACS Spring annual meeting. This presentation will describe chemical structure data that is amenable to indexing and distribution and highlight the benefit of open data sharing for modeling, data integration, and increasing research impact.

Description:

In the domain of chemistry one of the greatest benefits to publishing research is that data are shared. Unfortunately, the vast majority of chemical structure data remain locked up in document form, primarily as PDF files. 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, 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, National Center for Computational Toxicology scientists are using a combination of cheminformatics and online repositories to distribute chemical structure data associated with their publications. This presentation will describe chemical structure data that is amenable to indexing and distribution 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.

URLs/Downloads:

SHARING CHEMICAL STRUCTURES WITH PEER-REVIEWED PUBLICATIONS_FINAL.PDF   (PDF,NA pp, 1241.16 KB,  about PDF)

SHARING CHEMICAL STRUCTURES THROUGH SCIENTIFIC PUBLICATIONS_ABSTRACT_V1.1_JC_CLEAN.PDF   (PDF,NA pp, 38.529 KB,  about PDF)

Record Details:

Record Type: DOCUMENT (PRESENTATION/SLIDE)
Product Published Date: 03/22/2018
Record Last Revised: 05/16/2018
OMB Category: Other
Record ID: 340223