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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