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. Author manuscript; available in PMC: 2024 Jan 18.

Published in final edited form as: Phys Chem Chem Phys. 2023 Jan 18;25(3):2098–2109. doi: 10.1039/d2cp04584b

Figure 4. — Correlation between the experimental free energies and MM/PBSA results. (A) MM/PBSA alone for CDK2 inhibitors; (B) MM/PBSA with water energy correction for CDK2 inhibitors; (C) MM/PBSA alone for factor Xa inhibitors; (D) MM/PBSA with water energy correction for factor Xa inhibitors.

Figure 4. — Correlation between the experimental free energies and MM/PBSA results. (A) MM/PBSA alone for CDK2 inhibitors; (B) MM/PBSA with water energy correction for CDK2 inhibitors; (C) MM/PBSA alone for factor Xa inhibitors; (D) MM/PBSA with water energy correction for factor Xa inhibitors.