Table 2.

Test R$_{}^2$-scores in the prediction of Smina docking scores for MAO-A and MAO-B inhibitors.

	MAO-A		MAO-B
	Random	Scaffold	Random	Scaffold
RF
Morgan	0.7740 ± 0.0828	0.6066 ± 0.2859	0.6495 ± 0.0339	0.4143 ± 0.0536
Avalon	0.8218 ± 0.0668	0.5476 ± 0.4135	0.6648 ± 0.0490	0.3639 ± 0.1251
MACCS	0.7652 ± 0.0790	0.3996 ± 0.7031	0.6339 ± 0.0734	0.4649 ± 0.1259
RDKit	0.8788 ± 0.0447	0.8105 ± 0.0880	0.7228 ± 0.0638	0.5831 ± 0.1225
Mordred	0.8742 ± 0.0580	0.7924 ± 0.1034	0.7086 ± 0.0514	0.5906 ± 0.1023
SVM
Morgan	0.8363 ± 0.0794	0.6019 ± 0.2581	0.7065 ± 0.0400	0.5020 ± 0.0880
Avalon	0.8513 ± 0.0657	0.5587 ± 0.3736	0.6752 ± 0.0522	0.3494 ± 0.1677
MACCS	0.7977 ± 0.0506	0.5251 ± 0.4731	0.6400 ± 0.0254	0.4798 ± 0.1452
RDKit	0.8888 ± 0.0464	0.8137 ± 0.1195	0.6902 ± 0.0508	0.6036 ± 0.1114
Mordred	0.8813 ± 0.0676	0.7765 ± 0.1701	$\underset{\_}{\mathbf{0.7248}\pm \mathbf{0.0325}}$	$\underset{\_}{\mathbf{0.6418}\pm \mathbf{0.1076}}$
ANN
Morgan	0.8341 ± 0.0605	0.6380 ± 0.2676	0.6713 ± 0.0408	0.4106 ± 0.0353
Avalon	0.8357 ± 0.0349	0.6820 ± 0.2579	0.6742 ± 0.0596	0.4121 ± 0.0733
MACCS	0.8128 ± 0.0694	0.5023 ± 0.6289	0.6075 ± 0.0720	0.4273 ± 0.1485
RDKit	$\underset{\_}{\mathbf{0.8890}\pm \mathbf{0.0335}}$	$\underset{\_}{\mathbf{0.8243}\pm \mathbf{0.0995}}$	0.6829 ± 0.0495	0.5267 ± 0.1209
Mordred	0.8711 ± 0.0362	0.8227 ± 0.1028	$\underset{\_}{0.6952\pm 0.0506}$	$\underset{\_}{0.6060\pm 0.0871}$

The highest scores for each isozyme and split are typed in bold. Additionally, the highest scores for each isozyme, split, and model are underlined.