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. Author manuscript; available in PMC: 2014 Aug 26.
Published in final edited form as: J Chem Inf Model. 2013 Jul 17;53(8):1915–1922. doi: 10.1021/ci400216q

Table 5.

Spearman correlation coefficient (ρ) between experimental and predicted ranks of CSAR ligands.

Type Ranking Methods ρ
UK
(n=20) 		ERK2
(n=39) 		CHK1
(n=45)
2D QSAR_no_AD 0.77 0.60 0.55
QSAR_AD 0.78 0.59 0.55
3D MEDUSA 0.76 0.31 0.26
2D/3D QSAR_no_AD +
MEDUSA 		0.79 0.48 0.45
QSAR_AD +
MEDUSA 		0.82 0.50 0.45