Three pillars for ensuring public access and integrity of chemical databases powering cheminformatics | Journal of Cheminformatics | Full Text

"Since the inception of the Internet, public databases disseminating chemistry data to the community have proliferated and helped to support and encourage a burgeoning interest in cheminformatics. This has been supported by a shift in open science, exemplified by Open Data, Open Source, and Open Standards (ODOSOS) for chemistry [1], as well as by the increasing sophistication and availability of free and open source computational, machine-learning, and artificial intelligence approaches for mining and modeling chemical structure associated data.

The authors of this perspective have been engaged in using cheminformatics to distribute chemistry data to the community for over two decades. Our combined careers have had us apply cheminformatics in a Fortune 500 industrial company, in a commercial software company, in chemistry publishing, and in the government. As a result, we have experienced the challenges of both building and distributing chemistry data. While separately engaged in building publicly available chemical databases—namely, ChemSpider [2] and the U.S. Environmental Agency’s (EPA) DSSTox [3], over the past decade we have combined our efforts as colleagues within the EPA to institute automated and manual quality curation procedures, while expanding the reach and public availability of chemical-indexed information to a wide range of potential users via EPA’s CompTox Chemicals Dashboard (CCD) [4]. PubChem [5], ChEMBL [6], and many others have also been major contributors to the wealth of chemically indexed data available to the community, spanning a wide range of domains of potential relevance to industry, researchers, and regulatory agencies across the globe. In the remainder of this short perspective, we present what we believe are three chemical data and quality pillars that are essential to the continued growth and scientific impact of the cheminformatics field...."