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Fig. 3 | Journal of Cheminformatics

Fig. 3

From: A probabilistic molecular fingerprint for big data settings

Fig. 3

Average ranks of MHFP variants across 88 benchmark targets. Performance comparison of MHFP variants MHFP4/6/8 across dimensionalities 128-D, 1024-D, 2048-D, and 4096-D. While performance increases with an increase of the radius from \(r = 2\) to \(r = 3\), a further increase of the radius to \(r = 4\) does not translate to further performance gains but a decrease, especially in BEDROC20, BEDROC100, RIE20 and RIE100 rankings. The benchmark used was a platform to benchmark fingerprints for ligand-based virtual screening with Jaccard similarity as a metric [7]

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