Fig. 4

Average ranks of ECFP4/6, MHECFP4/6 and MHFP4/6 across 88 benchmark targets. The benchmark was run for a total of 24 fingerprint variants. MHFP6 generally outperforms MHFP4, while ECFP4 and MHECFP4 are always ranked equal or better than ECFP6 and MHECFP6, respectively. MHFP6 matches or outperforms ECFP4/6 and MHECFP4/6 in virtually all metrics across benchmarked dimensionalities (pairwise post hoc Friedman tests of the average rank were performed as part of the benchmark, resulting p values in Additional file 1: Fig. S6). (*) The 4096-D variants of MHECFP4/6 and MHFP4/6 were compared to the 16,384-D variant of ECFP4/6 as this is the highest reported dimensionality applied with ECFP