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Chemistry And The Internet

by Antony Williams
August 16, 2015 | A version of this story appeared in Volume 93, Issue 32

The following is a guest editorial by Antony Williams, a scientist at the Environmental Protection Agency’s National Center of Computational Toxicology. He is also the founder of online chemical database ChemSpider (see page 14).

Welcome to this double issue of C&EN and its celebration of chemistry and the Internet. The Web offers access to so many various informational facets of our science that we could spend months investigating the online world of chemistry now available to us and growing daily. I can hardly do justice to all that is available for our science via the Web, but this issue will expound on this topic and on how the Internet has changed chemistry in rich detail. I’d like to take this opportunity to touch gently on what the Web offers us and leave the details to the expansive words of others.

As with cats for the rest of the world, the Internet offers forms of entertainment for chemists with sites dedicated to chemistry images, chemistry music videos, and of course the renowned Periodic Table of Videos (see page 12). Despite these entertaining delectations, the vast majority of us are more likely to use the Web for serious scientific pursuits: searching for data, reference materials, and jobs; accessing scientific publications; and utilizing online cheminformatics tools.

Although many of you are fortunate to have access to some of the commercial cheminformatic tools or scientific databases, I judge that most spend at least some of your time sourcing information or data via the Web, likely every day. If you want to order a chemical, vendor catalogs are either online or indexed via one of the many free vendor collection services. The vast majority of commercial drugs are represented on Wikipedia (as well as most of the drugs in clinical trials). As a medicinal chemist, if you are looking for physicochemical properties for drugs, you can either find the experimental or predicted data online or submit your own structure in the conceptual design phase and predict them on the fly. There are so many chemistry data collections online now it’s hard to know where to start. However, a search for a chemical name via a search engine will generally lead you to an answer, commonly on one of the big public databases such as PubChem, ChemSpider, ChEMBL, or one of the other aggregators. If you want to perform a structure search, that’s also feasible online as the vast majority of databases tend to include IUPAC International Chemical Identifiers (InChI).

Truth-seekers appropriately urge caution when using the Internet as a quality data source. Of course, the same challenges persist even in peer-reviewed science. Data reproducibility is increasingly being questioned despite an increasing number of efforts and initiatives in this area.

The Internet has become the voice of engagement to debate questionable science. Blogs allow for scientists to discuss data falsification and repeat and report on suspicious work. An example is the “Oxidation by Sodium Hydride” work that was reviewed via live blogging. Many online journals allow for open commenting on articles but this is, by far, not the norm (see page 32). So for now, blogs offer critical review superior to that available via the limited peer-review process. This will change as publishers move to a purely open peer review-based system which will be driven by peer-pressure, pun intended. Derek Lowe, the preeminent medical chemistry blogger, writes more about blogs later in this issue (see page 30).

Whatever is feasible nowadays, as enabling as it may be, will likely be dwarfed by what the future holds. The continuing drive toward openness in publishing, open release of data, and the publication of software as open source code is likely to facilitate a revolution in in silico discovery. Data associated with scientific articles must become available in more consumable formats so that they can be reprocessed, databased, and integrated in the era of linked open data and the development of the semantic Web.

This issue of C&EN may expose you to areas of activity regarding chemistry and the Internet you are unaware of. It will also only scratch the surface of what is out there waiting to be discovered as Web content continues to expand. I hope you enjoy the review of the path traveled so far. The future ahead is exciting to consider and I, for one, will remain both an avid contributor and consumer of what’s available.

Views expressed on this page are those of the author and not necessarily those of ACS.



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