Table 3.

MM-GBSA ΔG_bind average from each MD simulation (100 snapshots per compound).

Compound	Core	MM-GBSA ΔG_bind (kcal/mol)
1	INDZ	−63.69
7	IMID 1	−58.34
13	IMID 2	−56.96
2	INDZ	−70.98
8	IMID 1	−65.23
14	IMID 2	−63.42
3	INDZ	−53.88
9	IMID 1	−49.25
15	IMID 2	−50.19
4	INDZ	−59.97
10	IMID 1	−57.98
16	IMID 2	−58.30
5	INDZ	−55.87
11	IMID 1	−53.68
17	IMID 2	−51.97
6	INDZ	−55.56
12	IMID 1	−51.02
18	IMID 2	−52.11