Table 3.

Overall virtual screening performance in terms of calculated Ki (148 compounds tested against each version of the enzyme). For each target, confirmed inhibitors with Ki ≤ 100 μM (hit rate between brackets), confirmed inhibitors with Ki ≤ 250 μM (hit rate between brackets) and the Ki of the three most potent inhibitors found (L1–L3).

overall performanceKi ≤ 100 μMKi ≤ 250 μM(L1, L2, L3) (μM)
against Mtb DHQase35 (23.6%)89 (60.1%)(23, 24, 40)
against Scl DHQase40 (27.0%)91 (61.5%)(4, 21, 29)