Fig. 2: The retrospective test set used for optimization of the models.
From: Predictive Minisci late stage functionalization with transfer learning
The conditions used for each test set molecule are shown below the corresponding structure. LSF = late stage functionalization. A quinidine—the standard Baran and Molander conditions, B loratadine—containing the widest variety of conditions indicative of its reactivity, C nevirapine—the standard Baran and Molander conditions, D lepidine—both zinc and sodium sulfinate Baran Diversinates™ are used, E imatinib—both zinc and sodium sulfinate Baran Diversinates™ are used.
