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Lowest binding free energies of compounds and standard deviation, between parentheses, in the dimerization interface and cavity calculated using MM/GBSA.
| Compound | ΔGMM−GBSA (Kcal/mol) |
|
|---|---|---|
| Dimerization interface | Cavity | |
| S12 | -11.1 (2.4) | -35.6 (2.5) |
| LQZ-7F | -17.9 (2.1) | -29.1 (2.8) |
| ZINC2243688 | -13.2 (2.7) | -39.4 (2.9) |
| ZINC57885 | -21.4 (2.4) | -31.4 (3.0) |
