What happens when you cross Matched Molecular Pair Analysis (MMPA) with reactions? Why, of course, you get a new paradigm in drug discovery, Matched Molecular Reactants!<\/p>\n
Well, let’s think about it for a second. If you take the reactants and the products and look for matched molecular pairs combining both, what you will find are reactions that involve single R group transformations. We can call these Matched Molecular Reactants, but they are probably more commonly known as functional group transformations, e.g. -OH to -Cl.<\/p>\n
So, what are the most common functional group transformations in a typical ELN? Well, I can’t show you that but I can show you the results when this analysis is applied to reactions in the US patent literature (this data courtesy of Daniel). The following table show SMILES for the R group together with the observed frequency for the 15 most common transformations:<\/p>\n
\r\n*[N+](=O)[O-] --> *N 21456\r\n*C --> *[H] 21165\r\n*[H] --> *C 15583\r\n*CC --> *[H] 12914\r\n*C(=O)OC --> *C(=O)O 11729\r\n*C(=O)OC(C)(C)C --> *[H] 9149\r\n*NC(=O)OC(C)(C)C --> *N 8054\r\n*C(=O)OCC --> *C(=O)O 7673\r\n*Cc1ccccc1 --> *[H] 6695\r\n*OC --> *O 6339\r\n*[H] --> *Br 6141\r\n*O --> *Cl 4852\r\n*OCc1ccccc1 --> *O 4662\r\n*[H] --> *CC 3980\r\n*C(=O)O --> *C(=O)OC 3888\r\n<\/pre>\nIt seems that the majority of reactions tend to make molecules smaller. If this keeps up, we’ll soon be left with nothing!<\/p>\n","protected":false},"excerpt":{"rendered":"
What happens when you cross Matched Molecular Pair Analysis (MMPA) with reactions? Why, of course, you get a new paradigm in drug discovery, Matched Molecular Reactants! Well, let’s think about it for a second. If you take the reactants and the products and look for matched molecular pairs combining both, what you will find are … Continue reading Matched Molecular Reactants<\/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\/653"}],"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=653"}],"version-history":[{"count":10,"href":"https:\/\/nextmovesoftware.com\/blog\/wp-json\/wp\/v2\/posts\/653\/revisions"}],"predecessor-version":[{"id":663,"href":"https:\/\/nextmovesoftware.com\/blog\/wp-json\/wp\/v2\/posts\/653\/revisions\/663"}],"wp:attachment":[{"href":"https:\/\/nextmovesoftware.com\/blog\/wp-json\/wp\/v2\/media?parent=653"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/nextmovesoftware.com\/blog\/wp-json\/wp\/v2\/categories?post=653"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/nextmovesoftware.com\/blog\/wp-json\/wp\/v2\/tags?post=653"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}