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The Boularot compound (1) is predicted to bind with fairly high affinity by SACP. The simulations predict that simply moving the acetyl-hydroxamic acid from the 3-position on the indole to the 2-position (2) will result in a more potent compound, which is confirmed by the experiments. SACP predicts that N-methylating this compound (3) will reduce the affinity, but that the N-isopropyl (4) derivative will increase the affinity, which is confirmed by the experiments.
