Dr. Anirban Mudi has a Ph D in Chemistry. He is a science writer based in Bangalore, India. During his free time he synthesizes softwares for scientists. As luck would have it, I came across Bartosz Grzybowski et al’s triad of back-to-back papers in Angewandte Chemie (August 6, 2012) on applications of Chematica – a network of millions of chemical compounds and chemical reactions.  The name Chematica was inspired by Mathematica – a popular software used in scientific computing. Chematica caters to only organic synthesis as network analysis of inorganic compounds is difficult in their current chemical representation. Chematica network consists of nodes and edges (like Google Knowledge Graph)  which represent molecules and reactions respectively. Chemical rules have been built into this network, enabling it to predict optimal routes to synthesize a compound of interest  (Ref.2,3,4). The three papers in Angewandte Chemie describe three use cases of Chematica : 1. One pot synthesis for multi-step syntheses (Ref. 5) 2. Optimizing existing syntheses (Ref. 6) 3. Identify synthetic routes leading to harmful substances  (Ref. 7) These papers demonstrate how application of Chematica knowledgebase could be useful in bringing down synthesis costs in pharma and chemical industry.  This database was the fruit of a decade of research work and has the potential to be a path breaking technology for chemistry.  A comparative study of current databases of chemical reactions and Chematica would enable chemists to get the best out of them. Read the full article.    

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1 Comment

Michael Jackson says:

So I have this very simple question; what does this have to do with Neo4j? This word is not even stated in this extract, and don’t tell me I have to read the whole article because finding the whole article on the site containing the full article would take eternity given that that site has the worst search feature ever.

And why does the Neo4j site like to post articles left and right hoping to show that Neo4j is the best thing that ever happened in the history of information technology?

When I see an article with this title on this stile on this graph I’m expecting to read an example of a chemical database built using Neo4j, not to read about all this irrelevant stuff

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