. 2018 Feb 8;34(13):2271–2282. doi: 10.1093/bioinformatics/bty070

Table 4.

Comparison of various molecular descriptors

EC^a	GPCR	MD^b
EC^a	GPCR	Charge	Connect	Constitut	E-state	Geary	MOE	Moran	MB	Topology	Basak	WDL
RMSE (↓)	P08908	1.90*	1.97*	2.10*	1.79*	2.20*	1.86*	2.19*	1.99*	2.09*	2.28*	1.50
	P50406	1.88*	2.04*	1.93*	1.74*	2.27*	1.78*	2.33*	2.14*	2.09*	2.40*	1.45
	P08912	2.15	2.19*	2.00*	1.87*	2.30*	1.85	2.48*	2.11	2.25*	2.32*	2.14
	P35348	2.36*	2.36*	2.28*	2.16*	2.49*	2.10*	2.47*	2.31*	2.37*	2.78*	1.72
	P21917	2.13*	2.13*	2.16*	1.95*	2.43*	1.92*	2.40*	2.17*	2.09*	2.22*	1.76
	Q9Y5N1	1.99*	2.18*	2.02*	1.74*	2.58*	2.04*	2.51*	2.31*	2.13*	2.58*	1.42
	P30968	1.67*	1.69*	1.68*	1.37*	1.88*	1.49*	1.86*	1.79*	1.86*	1.92*	1.21
	P24530	1.23*	1.54*	1.45*	1.20*	1.70*	1.38*	1.62*	1.52*	1.58*	1.95*	1.04
	Q99705	1.95*	2.08*	1.95*	1.55*	2.16*	1.62*	2.36*	2.13*	2.05*	2.58*	1.33
	P35372	1.96*	2.05*	1.98*	1.79*	2.28*	1.87*	2.19*	2.18*	2.12*	2.32*	1.51
	P46663	2.10*	2.33*	2.24*	1.70	2.44*	1.86*	2.28*	2.54*	2.28*	2.88*	1.77
	P35346	1.64*	1.64*	1.59*	1.35*	2.08*	1.44*	1.92*	1.98*	1.77*	1.76*	1.13
	P21452	2.02*	2.17*	2.11*	1.96*	2.08*	1.93	2.22*	2.22*	2.28	2.25	1.86
	P30542	1.31*	1.66*	1.44*	1.21*	2.01*	1.24*	2.00*	1.85*	1.86*	1.87*	0.96
	Q99500	1.46*	1.51*	1.38*	1.37*	1.48*	1.39*	1.54*	1.36*	1.54*	1.55*	1.02
	Q9Y5Y4	1.53*	2.02*	1.64*	1.46*	2.02*	1.71*	2.03*	2.18*	1.94*	2.42*	1.28
	P34995	1.73	2.18*	1.86*	1.72	1.69*	1.66	1.73	1.90*	2.02*	2.28*	1.70
	P51677	1.66*	1.82*	1.74*	1.56*	2.03*	1.54*	2.04*	2.05*	2.04*	2.05*	1.15
	P48039	1.67	1.71	1.71	1.56	2.15*	1.63	2.09*	1.79	1.67	2.07*	1.69
	Q8TDU6	1.36*	1.36*	1.63*	1.24*	1.59*	1.24*	1.64*	1.57*	1.85*	1.76*	0.87
	Q8TDS4	1.27	2.21*	1.76*	1.57	2.29*	1.57	2.05*	2.38*	2.12*	2.64*	1.52
	Q9HC97	1.07*	1.29*	1.07*	1.07*	1.36*	1.01*	1.24*	1.21*	1.22*	1.17*	0.85
	P47871	1.25*	1.56*	1.37*	1.08	1.52*	1.17*	1.50*	1.96*	1.59	1.94	1.05
	P41180	1.31*	1.51*	1.33*	1.50*	2.00*	1.45*	1.97*	1.68*	1.84*	1.86*	0.76
	Q14416	1.22*	1.50*	1.40*	1.13*	1.59*	1.11*	1.55*	1.54*	1.34*	1.62*	0.81
	Q99835	1.18*	1.28*	1.25*	1.06	1.44*	1.15*	1.59*	1.16*	1.39*	1.56*	1.01
r² (↑)	P08908	0.53*	0.46*	0.41*	0.60*	0.35*	0.56*	0.34*	0.45*	0.41*	0.29*	0.70
	P50406	0.66*	0.58*	0.63*	0.71*	0.50*	0.69*	0.46*	0.55*	0.56*	0.43*	0.79
	P08912	0.48	0.45	0.56*	0.65*	0.41*	0.67*	0.31*	0.49	0.43*	0.39*	0.47
	P35348	0.45*	0.46*	0.52*	0.59*	0.40*	0.61*	0.42*	0.47*	0.45*	0.24*	0.70
	P21917	0.49*	0.50*	0.48*	0.60*	0.35*	0.61*	0.36*	0.47*	0.52*	0.47*	0.66
	Q9Y5N1	0.68*	0.65*	0.70*	0.79	0.47*	0.69*	0.50*	0.58*	0.56*	0.55*	0.83
	P30968	0.74*	0.72*	0.73*	0.84	0.68*	0.81	0.70*	0.68*	0.66*	0.63*	0.86
	P24530	0.81	0.68*	0.73*	0.84	0.63*	0.76*	0.64*	0.70*	0.68*	0.47*	0.85
	Q99705	0.61*	0.56*	0.60*	0.78	0.54*	0.75*	0.43*	0.53*	0.55*	0.30*	0.82
	P35372	0.56*	0.52*	0.55*	0.65*	0.41*	0.62*	0.46*	0.45*	0.49*	0.38*	0.74
	P46663	0.69*	0.62*	0.64*	0.82	0.57*	0.80	0.67*	0.53*	0.63*	0.37*	0.78
	P35346	0.71*	0.70*	0.71*	0.83	0.52*	0.79*	0.60*	0.57*	0.64*	0.66*	0.86
	P21452	0.59*	0.53*	0.57*	0.63*	0.61*	0.63*	0.54*	0.48*	0.46*	0.47*	0.70
	P30542	0.74*	0.58*	0.68*	0.79*	0.37*	0.78*	0.39*	0.47*	0.47*	0.45*	0.86
	Q99500	0.66*	0.66*	0.73*	0.73*	0.67*	0.71*	0.62*	0.70*	0.65*	0.61*	0.87
	Q9Y5Y4	0.80*	0.62*	0.76*	0.83	0.62*	0.72*	0.62*	0.53*	0.65*	0.42*	0.86
	P34995	0.56*	0.35*	0.52*	0.61	0.59*	0.66	0.60*	0.49*	0.44*	0.26*	0.64
	P51677	0.72*	0.66*	0.69*	0.78*	0.61*	0.79*	0.60*	0.53*	0.56*	0.47*	0.86
	P48039	0.72	0.73	0.73	0.80	0.53*	0.77	0.54*	0.69	0.73	0.54*	0.72
	Q8TDU6	0.83	0.84	0.73*	0.86	0.71*	0.87	0.70*	0.78*	0.62*	0.66*	0.92
	Q8TDS4	0.86	0.50*	0.71	0.77	0.52*	0.77	0.60*	0.42*	0.54*	0.28*	0.77
	Q9HC97	0.84	0.76*	0.84	0.85	0.77*	0.83	0.82	0.79*	0.79*	0.80*	0.89
	P47871	0.85*	0.81*	0.84*	0.90	0.79*	0.88	0.79*	0.64*	0.75*	0.64*	0.90
	P41180	0.85	0.76*	0.87	0.83*	0.61*	0.84	0.63*	0.73*	0.65*	0.61*	0.93
	Q14416	0.85	0.76*	0.80*	0.88	0.80*	0.89	0.80*	0.76*	0.82	0.72*	0.92
	Q99835	0.87	0.85	0.86	0.92	0.86	0.89	0.83	0.88	0.83	0.81*	0.90

Evaluation Criterion: ↑ (↓) indicates the larger (smaller), the better the model performance; the best results on each evaluation criterion are highlighted in boldface.

Molecular Descriptors: Charge: Charge descriptors; Connect: Connectivity descriptors; Constitut: Constitutional descriptors; Estate: E-state descriptors; Geary: Geary autocorrelation descriptors; MOE: MOE-type descriptors; Moran: Moran autocorrelation descriptors; MB: Moreau-Broto autocorrelation descriptors; Topology: Topology descriptors; Basak: Basak descriptors. * indicates the performance of the compared molecular descriptor is significantly worse than that of WDL based on Wilcoxon signed-ranked test.