Mapping derivative compounds to parent hits Whereas it is easy to say in a paper “Given the HT-Sequential-ITC results, 42 led to 113, a substituted decahydro-2,6-methanocyclopropa[f]indene”, it is frequently rather trickier algorithmically figure out which atoms map to which. In Fragmenstein, for the placement route, for example, a lot goes on behind the scenes, yet for some cases human provided mapping […]
https://www.blopig.com/blog/20....24/04/mapping-deriva