Table 2.

Performance of each virtual screening protocol against S. coelicolor DHQase. For each protocol, the number of tested compounds, confirmed inhibitors with IC50 ≤ 250 μM (hit rate between brackets), confirmed inhibitors with IC50 ≤ 500 μM (hit rate between brackets) and indication of potency distribution of these discovered inhibitors (L: lowest IC50, M: median IC50, H: highest IC50).

virtual screening protocoltestedIC50 ≤ 250 μMIC50 ≤ 500 μM(L, M, H) (μM)
1. USR-3>GOLD::ChemScore>GOLD-37124 (33.8%)38 (53.5%)(57, 208, 490)
2. USR-3>GOLD::ChemScore>RF-Score6732 (47.8%)43 (64.2%)(8, 203, 478)
3. USR-3>GOLD::ChemScore>Top 500-582 (25.0%)6 (75.0%)(177, 321, 496)
4. USR-RP450 (0%)4 (80.0%)(295, 322, 401)
overall performance14858 (39.2%)91 (61.5%)(8, 215, 496)