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. Author manuscript; available in PMC: 2015 Sep 30.
Published in final edited form as: J Comput Chem. 2014 Jul 22;35(25):1824–1834. doi: 10.1002/jcc.23690

Figure 12.

Figure 12

Performance scaling of shape constraint search. Total search time is shown relative to the size of the shape database for each of the 102 DUD-E targets. (a–c) Ligand only shape constraints and (d–f) ligand-receptor shape constraints for a variety of gap sizes are shown. Solid marks indicate cases where there was at least one match to the shape constraint query. Empirically, highly specific queries scale sub-linearly with hitless queries demonstrating nearly constant performance with respect to database size.