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Construction and Retrospective Validation of Structure-Based Virtual Screening Protocols to Identify Potent Ligands for Human Adrenergic Beta-2 Receptor.

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Table I. Shell script to filter based on the predefined interaction bitstring (Radifar, 2013a)
Figure 1. ROC curves resulted in the retrospective SBVS campaign. The black lines represent the ROC curves when the results were ranked by ChemPLP scores, while the grey lines represent the ROC curves when the results were ranked by Tc-PLIF values
Tabel II. Filtering on PLIF bitstrings for both “on” (represents favorable interaction) and “off” (represents unfavorable interaction) that gave better EF1% values compared to the unfiltered SBVS campaigns (EF1% = 24.24)
Figure 2. The co-crystal ligands ICI 118.551 (cyan carbon atoms; balls and sticks mode) pose in the  ADRB2 binding pocket (Wacker et al., 2010) (A) and the docking pose of the representative ligand CHEMBL38205 (magenta carbon atoms; balls and sticks mode;

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