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. 2024 Aug 30;10(35):eadj3010. doi: 10.1126/sciadv.adj3010

Fig. 3. Average speedup (in logarithmic scale) on 20 DUD-E targets for methods relative to AutoDock.

Fig. 3.

ceSAR The consensus approaches ceSAR-C1 (yellow) and ceSAR-cML1 (green) reduce the run time by 100× compared with docking. Structure-independent ceSAR-S reduces the run time by ~560× when using the fpSim function that represents current methods (see Materials and Methods) to compute the chemical similarity (ceSAR-S:fpSim, dark red) and by ~48,000× when using the ultrafast minSim (ceSAR-S:mSim, red) algorithm introduced in this work.