| HTVS | high-throughput virtual screening |
| CADD | computer-aided drug design |
| QSAR | quantitative structure-activity relation |
| PBVS | pharmacophore-based virtual screening |
| DVBS | docking-based virtual screening |
| SDF | Structure Data Format |
| MOL | MDL Molfile |
| PPI | protein–protein interaction |
| MW | Molecular Weight |
| TPSA | Total Polar Surface Area |
| HBA | number of hydrogen bond acceptors |
| HBD | number of hydrogen bond donors |
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