Data for article titled "Modeling Ligand Binding Site Water Networks with Site- Identification by Ligand Competitive Saturation"
Data in the spreadsheet AllSILCS_WATER_Values.xlsx includes the experimental binding affinities, calculated SILCS LGFE scores and the number of selected waters for the all ligands for the 10 systems. SILCS LGFE scores are presented for standard SILCS-MC, for the ligand only from SILCS-WATER (SILCS-WATER Lig LGFE) and for the sum of the ligand and water from SILCS-WATER (SILCS-WATER Total LGFE). The criterion to select waters to calculate "SILCS-WATER Total LGFE" is WatLGFE ≤ 0.5 kcal/mol, WatTotE ≤ -0.6 kcal/mol and Wat-Lig Dist ≤ 4.0 Å