Paper on Reaction Fingerprints now out

Congrats to our collaborators Nadine and Greg at Novartis who have just published a paper on using reaction fingerprints to classify and measure similarity of reactions:

Development of a Novel Fingerprint for Chemical Reactions and Its Application to Large-Scale Reaction Classification and Similarity
Nadine Schneider, Daniel M. Lowe, Roger A. Sayle, and Gregory A. Landrum
J. Chem. Inf. Model 2015, 55, 39

Two of the names on the author list are our very own Daniel and Roger, who provided the initial dataset used as a basis for training the reaction fingerprints, and developed the NameRxn software which names and classifies reactions according the RSC’s Reaction Name Ontology.

I think this paper is the first to cite a blog post from this blog, and so of course it deserves a special mention…:-)

And just a note on the reaction below which is taken from Figure 4 in the paper; this is now classified more specifically as an Iodo N-methylation by NameRxn rather than an Iodo N-alkylation:
Figure4
…and rumours of Roger’s move to Novartis have been greatly exaggerated. 🙂

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