Fig. 2
From: Ligand-based virtual screening interface between PyMOL and LiSiCA
Example of the plugin’s output after 2D screening. On the left hand side two lists are shown. The list on the left shows the highest scoring target molecules ranked by the Tanimoto coefficient. The currently selected target molecule is displayed in the PyMOL visualizer on the right side of the screen (cyan carbon atoms), along with the reference molecule (green carbon atoms). The second list on the left hand side of the screen displays atom pairs (ID number based on the mol2 file and SYBYL atom types) that form the common substructure of the reference and target molecule. The selection of an atom pair can be immediately visualized in the PyMOL visualizer by purple selection squares (not shown). The Tanimoto coefficient and the molecule names are displayed for clarity and are not shown in the PyMOL viewer