You are viewing the site in preview mode

Skip to main content

Table 6 Correlation results between MCPhd and the rest of methods for the active compounds in the dataset

From: Maximum common property: a new approach for molecular similarity

Molecule \({\hbox {IC}}_{50}\) Correlation
\({\hbox {r}}_{\mathrm{xy}}\) a \({\hbox {r}}_{\mathrm{xy}}\) b \({\hbox {r}}_{\mathrm{xy}}\) c \({\hbox {r}}_{\mathrm{xy}}\) d
8c 0.05 0.57 0.68 0.55 0.43
7c 0.06 0.50 0.69 0.47 0.43
8f 0.09 0.44 0.62 0.24 0.40
8l 0.09 0.45 0.71 0.33 0.53
6c 0.106 0.45 0.50 0.40 0.44
8b 0.12 0.49 0.05 0.36 0.35
7l 0.17 0.44 0.42 0.38 0.47
6i 0.18 0.39 0.46 0.37 0.45
8i 0.18 0.48 0.82 0.50 0.48
8d 0.19 0.26 0.00 0.20 0.30
8e 0.19 0.31 0.42 0.14 0.28
8h 0.20 0.38 0.41 0.30 0.40
8a 0.24 0.42 0.19 0.26 0.40
7f 0.25 0.34 0.33 0.15 0.41
7b 0.26 0.50 − 0.02 0.42 0.37
7i 0.26 0.28 0.76 0.22 0.46
7h 0.28 0.26 0.49 0.14 0.34
  1. a-OBabel_FP2 vs MCPhd, b-SHAFTS vs MCPhd,
  2. c-ISIDA vs MCPhd and d-SMSD vs MCPhd
Back to article page

Journal of Cheminformatics

ISSN: 1758-2946

Contact us