Bringing eScience to chemistry

Peter Murray-Rust, Open Data, Open Science, Closed Data, A Scientist and the Web, September 7, 2006. Excerpt:

By eChemistry I mean more than simply compiling in-house data and running programs - I mean semantically enriched chemistry that machines can help to process....The single fundamental requirement in eScience is that there is shared data. Ideally this should be semantic, and that's a challenge, but at least it should be there and shared. In chemistry there is virtually none. What there is has almost all come from bioscience (e.g. NCI and PubChem) and some of the US government agencies. However mainstream chemistry is totally uninterested in sharing chemical data and when it needs it expects to have to pay private sector providers. As a result innovation in eChemistry and chemoinformatics is stifled....

This is exemplified by a question from JohnIrwin on the Indian CHMINF-L list....John has compiled a wonderful list of compounds (ZINC) from a wide variety of sources such as chemical suppliers and made it available to PubChem - as a result of this and similar efforts PubChem has ca 5 million compounds (information, not physical samples). He quite reasonably asks whether we can do the same for chemical reactions.  Read on…