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Table 4 Top scoring compounds screened using the selected pharmacophore hypothesis

From: 3D QSAR, pharmacophore and molecular docking studies of known inhibitors and designing of novel inhibitors for M18 aspartyl aminopeptidase of Plasmodium falciparum

Compound ID G-Score (kcal/mol) Align Score Vector Score Volume Score Fitness Predicted activity (pIC50)
CHEMBL588000 -10.33 1.4702 0.0537 0.3833 0.2119 5.72
CHEMBL587141 -10.12 0.8484 0.8644 0.4971 1.6545 5.83
CHEMBL529157 -9.81 1.7562 0.3816 0.3651 0.2833 5.85
CHEMBL528484 -9.79 1.5091 0.6425 0.3672 0.7521 5.86
CHEMBL532976 -9.52 1.2208 0.7452 0.2344 0.9623 6.07
CHEMBL2414638 -9.41 0.4596 0.9888 0.3135 1.9194 5.97
CHEMBL601831 -9.37 1.0285 0.6596 0.29897 1.1014 5.85
CHEMBL390368 -9.24 1.0146 0.9530 0.3788 1.4863 5.89
CHEMBL591216 -8.72 0.5189 0.6304 0.3387 1.5367 5.84
CHEMBL465847 -8.08 0.6220 0.7935 0.3477 1.6228 5.87