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. 2019 Sep 13;59(10):4438–4449. doi: 10.1021/acs.jcim.9b00236

Figure 5.

Figure 5

Example of a misclassified drug that reveals the mechanism and repurposing opportunities. (A) Structure of trospium, a urological drug known to act as a cholinergic muscarinic antagonist, which was classified by the model as a CNS agent. (B) Structure of benztropine, a muscarinic antagonist used to treat Parkinson’s disease.