Table 1. A summary of the computational and experimental results.

	V1	V2	V3	V4
IC50	2.16±1.20	1.53±1.17	8.36±1.71	1.59±1.10
EC50	>100	>100	>100	2.16±0.25
AutoDockCrystal	−11.8	−11.3	−10.7	−11.8
RankCrystal	11	20	31	25
AutoDockEnsemble	−11.9±1.4	−11.9±1.4	−10.2±1.0	−12.8±1.6
RankEnsemble	4	3	12	1
% Expected Pose	33%	33%	24%	18%
AutoDockEnsemble/Expected	−13.3±1.2	−12.6±1.1	−11.6±0.5	−14.9±0.6
AutoDockEnsemble/Unexpected	−11.2±0.9	−11.6±1.4	−9.8±0.6	−12.3±1.4
AutoDockEnsemble/Best	−15.3	−13.9	−12.1	−15.6

IC₅₀ and EC₅₀ are measures (in µM) of the inhibition of REL1 activity and parasite growth, respectively; AutoDock_Crystal is the predicted binding energy, in kcal/mol, to the crystal structure; Rank_Crystal is the rank of the ligand when all 588 compounds are ordered by their respective AutoDock_Crystal values; AutoDock_Ensemble is the average predicted binding energy to the 33 representative protein-receptor conformations obtained via QR factorization, plus or minus the standard deviation; Rank_Ensemble is the rank of the ligand when the top 45 compounds are ordered by their respective AutoDock_Ensemble values; % Expected Pose is the percentage of the 33 representative protein structures amenable to deep-pocket binding, in which the naphthalene core is docked deep into the binding pocket; AutoDock_{Ensemble/Expected} is the average predicted binding energy when only those members of the ensemble amenable to deep-pocket binding are considered; AutoDock_{Ensemble/Unexpected} is the average predicted binding energy when only the remaining members of the ensemble are considered; and AutoDock_{Ensemble/Best} is the predicted binding energy of the ligand to the “optimal protein conformation” from the ensemble. All predicted energies are in kcal/mol.