The free energy calculations using Schrodinger's FEP+ 3 were retrieved from published results and the calculation details can be found therein. The calculations use the same input structures as available in the reference dataset as well as the same alchemical perturbations. The automated Schrodinger protocol with default settings was employed for the simulation, i.e. 5 ns simulation time, 12-24 λ points per perturbation, Hamiltonian replica exchange and the replica exchange solute tempering protocol. The protein and ligands were parameterized using the OPLS3e force field with custom parameters. The results for targets BACE, BACE (HUNT), BACE (P2), CDK2, GALECTIN, JNK1, MCL1, P38, PDE2, PTP1B, THROMBIN and TYK2 were retrieved from reference 6. Reference 48 is the source of the results of targets CDK8, CMET, EG5, HIF2A, PFKFB3, SHP2, SYK, and TNKS2.