Journal of Cheminformatics

Table 7 Comparison of the cross-validation statistic parameter \(\left( {Q_{loo}^{2} } \right)\) obtained from the QuBiLS-MIDAS models with respect to the performance achieved by 15 QSAR procedures

From: Examining the predictive accuracy of the novel 3D N-linear algebraic molecular codifications on benchmark datasets

	ACE	ACHE	BZR	COX2	DHFR	GPB	THER	THR
QuBiLS-MIDAS^a	0.7756	0.6574	0.6931	0.6313	0.7055	0.8124	0.7530	0.8149
QuBiLS-MIDAS^b	0.7713	0.6521	0.6886	0.6064	0.7055	0.8124	0.7495	0.8047
CoMFA [23]	0.68	0.52	0.32	0.49	0.65	0.42	0.52	0.59
COMSIA basic [23]	0.65	0.48	0.41	0.43	0.63	0.43	0.54	0.62
COMSIA extra [23]	0.66	0.49	0.45	0.57	0.65	0.61	0.51	0.72
EVA [23]	0.70	0.42	0.40	0.45	0.64	0.58	0.48	0.47
HQSAR [23]	0.72	0.34	0.42	0.50	0.69	0.66	0.49	0.50
2D [23]	0.68	0.32	0.36	0.49	0.51	0.31	0.62	0.62
2.5D [23]	0.72	0.31	0.35	0.55	0.53	0.46	0.66	0.52
SAMFA-RF [43]	0.69	0.58	0.43	0.38	0.70	0.66	0.52	0.53
SAMFA-SVM [43]	0.52	0.29	0.38	0.39	0.57	0.53	0.18	0.39
SAMFA-PLS [43]	0.65	0.54	0.49	0.40	0.68	0.61	0.60	0.56
Fingerprints Library [44]	0.69	0.57	0.56	0.55	0.76	0.53	0.53	0.58
O3Q [45]	0.69	0.52	0.42	0.48	0.70	0.55	0.48	0.59
O3QMFA [46]	0.65	0.41	0.41	0.43	0.69	0.30	0.47	0.65
O3A/O3Q [45]	0.71	0.55	0.46	0.46	0.66	0.50	0.67	0.68
COSMOsar3D [46]	0.71	0.53	0.45	0.54	0.69	0.61	0.58	0.74

^a \({\text{Q}}_{\text{loo}}^{2}\) values corresponding to the best model reported considering total and local-fragment QuBiLS-MIDAS indices (see Table 6)
^b \({\text{Q}}_{\text{loo}}^{2}\) values corresponding to the best model reported considering only total QuBiLS-MIDAS indices (see Additional file 1: Table S4)
Italic values correspond to the best results reported in the literature and those obtained by the QuBiLS-MIDAS 3D-MDs

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