| COSMO | Conductor-like screening model |
| Einter | Intermolecular interaction energy |
| ITC | Isothermal titration calorimetry |
| LJ | Lennard-Jones |
| MD | Molecular dynamics |
| MM | Molecular mechanics |
| MW | Molecular weight |
| PDB | Protein Databank |
| PM7 | Parametric method 7 |
| QM | Quantum mechanical |
| RMSE | Root mean square error |
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