Enrichment changes with electrostatics on or off during ligand building.
2013-10-01T02:20:10Z (GMT) by
<p>A & C), the difference in DOCK scores and logROC curves for Adenosine A<sub>2A</sub> Receptor (AA2AR), B & D) Fatty Acid Binding Protein Adipocyte (FABP4). E) A histogram illustrating the changes over the entire 102 DUD-E systems (in black). Over 60 systems do better with electrostatics on, but the mean difference is 0.0 due to the more extreme differences when electrostatics off ligand builds perform better. In green bars are the changes when the energy window is increased to 30 kcal/mol for the 17 poorest performing systems. F) Gene names for the most extreme cases where electrostatics off ligand builds perform better, with their mean logAUC difference. Blue systems are proteases, 6 of the 15 DUD-E protease systems are in this table.</p>