Figure 3

Impact of the probe radius on USRCAT query performance. The blue chart line shows the number of USRCAT moments that were included in a bounding box created by enlarging the USR space cube of the reference ligand by the given radius. The solid red line shows the time taken (in milliseconds) to execute the full query (incl. sorting) for the given probe radius. The execution time of a linear table scan is displayed with the red dashed line. The DUD-E target with the largest number of active and decoys, FNTA, was used for this performance analysis test.