Table 2 Represents the binding free energies of each complex, calculated by MMGBSA.

From: Integrating machine learning and structure-based approaches for repurposing potent tyrosine protein kinase Src inhibitors to treat inflammatory disorders

Drug name

vdW

EEL

EGB

ESURF

TOTAL + STD (Kcal/mol)

Orlistat

− 47.3805

− 5.0151

24.9509

− 6.0295

− 33.4743 ± 3.8908

Acarbose

− 36.2241

− 12.0929

34.2599

− 5.4884

− 19.5455 ± 5.4702

Afatinib

− 49.1236

− 128.6558

146.9905

− 5.7056

− 36.4944 ± 5.4929

Control

− 28.8002

− 2.2707

22.6055

− 3.3131

− 13.7785 ± 5.8058

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