Development of a Novel Fingerprint for Chemical Reactions and Its Application to Large-Scale Reaction Classification and Similarity<\/a><\/b> 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<\/a> which names and classifies reactions according the RSC’s Reaction Name Ontology<\/a>.<\/p>\n I think this paper is the first to cite a blog post<\/a> from this blog, and so of course it deserves a special mention…:-)<\/p>\n 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: 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 … Continue reading Paper on Reaction Fingerprints now out<\/span><\/a><\/p>\n","protected":false},"author":2,"featured_media":0,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[1],"tags":[],"_links":{"self":[{"href":"https:\/\/nextmovesoftware.com\/blog\/wp-json\/wp\/v2\/posts\/1187"}],"collection":[{"href":"https:\/\/nextmovesoftware.com\/blog\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/nextmovesoftware.com\/blog\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/nextmovesoftware.com\/blog\/wp-json\/wp\/v2\/users\/2"}],"replies":[{"embeddable":true,"href":"https:\/\/nextmovesoftware.com\/blog\/wp-json\/wp\/v2\/comments?post=1187"}],"version-history":[{"count":18,"href":"https:\/\/nextmovesoftware.com\/blog\/wp-json\/wp\/v2\/posts\/1187\/revisions"}],"predecessor-version":[{"id":1422,"href":"https:\/\/nextmovesoftware.com\/blog\/wp-json\/wp\/v2\/posts\/1187\/revisions\/1422"}],"wp:attachment":[{"href":"https:\/\/nextmovesoftware.com\/blog\/wp-json\/wp\/v2\/media?parent=1187"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/nextmovesoftware.com\/blog\/wp-json\/wp\/v2\/categories?post=1187"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/nextmovesoftware.com\/blog\/wp-json\/wp\/v2\/tags?post=1187"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}
\nNadine Schneider, Daniel M. Lowe, Roger A. Sayle, and Gregory A. Landrum
\nJ. Chem. Inf. Model<\/i> 2015<\/b>, 55<\/i>, 39<\/p><\/blockquote>\n
\n![\"Figure4\"](\"\/blog\/wp-content\/uploads\/2015\/01\/Figure4-1024x244.png\")
<\/a>
\n…and rumours of Roger’s move to Novartis have been greatly exaggerated<\/a>. \ud83d\ude42<\/p>\n","protected":false},"excerpt":{"rendered":"