| PD-L1 | Programmed Death-Ligand 1 |
| PD-1 | Programmed Death-1 |
| SVR | Support Vector Regression |
| GA | Genetic Algorithm |
| MD | Molecular Dynamics |
| HTRF | Homogeneous Time-Resolved Fluorescence |
| IC50 | Half-Maximal Inhibitory Concentration |
| pIC50 | The Negative Logarithm of IC50 |
| RMSE | Root Mean Square Error |
| RMSD | Root Mean Square Deviation |
| RMSF | Root Mean Square Fluctuation |
| MM/PBSA | Molecular Mechanics/Poisson-Boltzmann Surface Area |
| TLC | Thin-Layer Chromatography |
| HRMS | High-Resolution Mass Spectrometry |
| NMR | Nuclear Magnetic Resonance |
| ELISA | Enzyme-Linked Immunosorbent Assay |
| ECFP | Extended-Connectivity Fingerprint |
| DMSO | Dimethyl Sulfoxide |
| DMF | N,N-Dimethylformamide |
| DIPEA | N,N-Diisopropylethylamine |
| TFA | Trifluoroacetic Acid |
| TMS | Tetramethylsilane |
| 5-FU | 5-Fluorouracil |
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