Table 1.

Statistical parameters of the BMLR models for all four data sets.

AChE BMLR Model—Log (IC50) = D0 + ∑(Bi ± ErrorsBi)*Di
N = 239, R2 = 0.932026, R2cv = 0.929713, R2abc = 0.929519, s2 = 0.0808643, F = 802.121
Descriptor Di	Bi	Errors Bi	ti-Statistics	Descriptors
0	2.880	0.051	56.989	Intercept
1	0.312	0.008	38.327	Lowest resonance energy (AM1) for N–S bonds
2	−2.475	0.184	−13.462	Max net atomic charge (AM1) for O atoms
3	0.174	0.009	19.494	Final heat of formation (AM1)/# atoms
4	−0.014	0.001	−14.213	Highest e-e repulsion (AM1) for N–H bonds
ABC Crossvalidation
(AB,C): R2ab =	0.923	R2ab_cv =	0.919	R2c_pred =	0.944
(BC,A): R2bc =	0.932	R2bc_cv =	0.929	R2a_pred =	0.930
(CA,B): R2ca =	0.938	R2ca_cv =	0.935	R2b_pred =	0.915
XY-Randomizations
X-scrambling R2 =				0.0170677
Y-scrambling R2 =				0.0170352
XY-scrambling R2 =				0.0175535
BACE1 BMLR Model
N = 378, R2 = 0.908694, R2cv = 0.90621, R2abc = 0.903581, s2 = 0.0761742, F = 928.037
0	23.461	0.735	31.898	Intercept
1	0.001	0.000	10.494	PPSA2 Total charge weighted PPSA (AM1)
2	−0.182	0.003	−55.132	Structural Information content (order 2)
3	−4.527	0.217	−20.886	Average valency (AM1)
4	−2.230	0.129	−17.320	Balaban index
ABC Crossvalidation
(AB,C): R2ab =	0.905	R2ab_cv =	0.901	R2c_pred =	0.909
(BC,A): R2bc =	0.912	R2bc_cv =	0.908	R2a_pred =	0.897
(CA,B): R2ca =	0.908	R2ca_cv =	0.904	R2b_pred =	0.905
XY-Randomizations
X-scrambling R2 =				0.0106888
Y-scrambling R2 =				0.0106174
XY-scrambling R2 =				0.0110244
GSK3β BMLR Model
N = 229, R2 = 0.900783, R2cv = 0.896404, R2abc = 0.900, s2 = 0.0737752, F = 508.42
0	6.432	0.142	45.152	Intercept
1	−0.593	0.017	−34.239	HA dependent HDCA-2 (AM1)
2	1.569	0.058	27.210	LUMO energy (AM1)
3	0.710	0.036	19.703	HACA-2 (Zefirov)
4	11.621	0.694	16.746	Min net atomic charge (Zefirov) for any atom type
ABC Crossvalidation
(AB,C): R2ab =	0.902	R2ab_cv =	0.896	R2c_pred =	0.899
(BC,A): R2bc =	0.900	R2bc_cv =	0.893	R2a_pred =	0.896
(CA,B): R2ca =	0.894	R2ca_cv =	0.887	R2b_pred =	0.907
XY-Randomizations
X-scrambling R2 =				0.0181116
Y-scrambling R2 =				0.0171723
XY-scrambling R2 =				0.0173102
SERT BMLR Model
N = 213, R2 = 0.846334, R2cv = 0.838471, R2abc = 0.844291, s2 = 0.0767979, F = 286.397
0	154.961	10.036	15.440	Intercept
1	0.598	0.021	27.881	Kier shape index (order 3)
2	−3.882	0.255	−15.202	Lowest n-n repulsion (AM1)
3	−0.119	0.005	−22.512	Bonding Information content (order 1)
4	7.575	0.452	16.740	FHASA Fractional HASA (HASA/TMSA) (AM1)
ABC Crossvalidation
(AB,C): R2ab =	0.839	R2ab_cv =	0.826	R2c_pred =	0.857
(BC,A): R2bc =	0.839	R2bc_cv =	0.827	R2a_pred =	0.833
(CA,B): R2ca =	0.852	R2ca_cv =	0.840	R2b_pred =	0.843
XY-Randomizations
X-scrambling R2 =				0.018852
Y-scrambling R2 =				0.0190767
XY-scrambling R2 =				0.0183609