A set of input structures for validation of ABFEP and spreadsheets containing the results.
Input structures for ABFEP calculations, including two sets: one for the congeneric compound series for eight proteins (InputFiles_ABFEP/Congeneric_8proteins_ABFEP), and the other for the virtual screening of JAK2 (InputFiles_ABFEP/JAK2_VS_ABFEP).
Results of ABFEP calculations: one spreadsheet for the congeneric compound series for eight proteins (Results_ABFEP/Congeneric_8proteins_ABFEP.xlsx), the other spreadsheet for the virtual screening of JAK2 (Results_ABFEP/JAK2_VS_ABFEP.xlsx), and output fmp files in folders Output_fmp_holo and Output_fmp_apo.
The shell script to submit ABFEP simulations with input structures in InputFiles_ABFEP by using the FEP+ program in the Schrodinger Suite.
