Figure 5From: AMMOS: Automated Molecular Mechanics Optimization tool for in silico ScreeningEnrichment graphs for ER (A) and NA (B) inhibitors after AMMOS minimization and rescoring. The y-axis is the % of retrieved actives versus the percentage of the database screened (x-axis): enrichment results after flexible docking step (blue); enrichment results after re-scoring employing AMMOS minimization: case 3 (red), all protein atoms inside a sphere around the ligand can move; case 4 (magenta), all side chain protein atoms inside a sphere around the ligand can move; case 5 (green), the whole protein is rigid.Back to article page