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. 2025 Dec 22;9(1):191–213. doi: 10.1021/acsptsci.5c00707

7. Experimental Affinities as Gibbs Free Energies (dG_exp) and SQM2.20 Scores and Their Terms (kcal/mol) for the 2-Substituted 6-(2-Furyl) 7-Deazapurine CD73 Inhibitors.

code dG_exp score_shift_scale score_sqm Int_e Int_e_vac Solv_e_int
4A.1 –12.9 –11.6 –83.7 –88.3 –599.9 511.6
7B.1 –15.2 –13.1 –87.0 –91.8 –600.1 508.3
18E.1 –13.2 –11.9 –84.3 –89.9 –606.2 516.3
14D.1 –13.4 –11.3 –83.0 –87.2 –595.4 508.2
11C.1 –13.1 –11.4 –83.2 –87.1 –608.2 521.1