Figure 4.

Percent correctly predicted crystal waters that bridge protein–ligand interactions using hydration sites derived from simulations with the ligand present (red) and absent (blue). Abbreviations for proteins: aces, acetylcholinesterase; fa7, coagulation factor VII; fabp4, fatty acid binding protein adipocyte; gria2, glutamate ionotropic receptor AMPA subunit 2; hs90a, heat shock protein alpha-90; jak2, tyrosine protein kinase JAK2; parp1, poly[ADP-ribose] polymerase-1; plk1, serine/threonine-protein kinase PLK1; ptn1, protein-tyrosine phosphatase 1B; pur2, GAR transformylase; pygm, muscle glycogen phosphorylase; thrb, thrombin; try1, trypsin I.