| SBDD | Structure-based Drug Discovery |
| FAK | Focal Adhesion Kinase |
| MD | Molecular Dynamics |
| 3D-QSAR | Three-dimensional Quantitative Structure-Activity Relationship |
| MM-PB/GBSA | Molecular Mechanics-Poison Boltzmann/Generalized Born Surface Area |
| FEP | Free Energy Perturbation |
| CoMFA | Comparative Molecular Field Analysis |
| CoMSIA | Comparative Molecular Similarity Indices Analysis |
| ML | Machine Learning |
| SAR | Structure-Activity Relationship |
| LJ | Lennard-Jones |
| BAR | Bennet Acceptance Ratio |
| ACEPYPE | AnteChamber Python Parser interfacE |
| AD | Applicability Domain |
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