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. 2022 Jul 27;27(15):4807. doi: 10.3390/molecules27154807

Table A6.

Performance based on Morgan fingerprint data.

Indicators Algorithms S4 S3 S2 S1
Q RF 0.781 ± 0.028 0.767 ± 0.026 0.765 ± 0.028 0.772 ± 0.029
SVM 0.775 ± 0.034 0.766 ± 0.029 0.763 ± 0.029 0.772 ± 0.031
LR 0.753 ± 0.03 0.73 ± 0.031 0.725 ± 0.026 0.732 ± 0.031
LDA 0.586 ± 0.051 0.563 ± 0.038 0.505 ± 0.041 0.513 ± 0.042
ABT 0.652 ± 0.035 0.645 ± 0.036 0.642 ± 0.034 0.646 ± 0.033
DS12 0.788 ± 0.029 0.774 ± 0.028 0.773 ± 0.028 0.78 ± 0.028
DS13 0.785 ± 0.026 0.767 ± 0.027 0.763 ± 0.026 0.773 ± 0.03
DS23 0.771 ± 0.033 0.76 ± 0.028 0.757 ± 0.029 0.764 ± 0.029
DS123 0.786 ± 0.03 0.771 ± 0.027 0.771 ± 0.027 0.778 ± 0.029
DS1234 0.696 ± 0.034 0.681 ± 0.032 0.66 ± 0.028 0.666 ± 0.035
DS1235 0.785 ± 0.03 0.77 ± 0.026 0.771 ± 0.028 0.777 ± 0.028
DS12345 0.725 ± 0.033 0.714 ± 0.032 0.699 ± 0.027 0.705 ± 0.03
K RF 0.705 ± 0.036 0.683 ± 0.034 0.672 ± 0.038 0.676 ± 0.04
SVM 0.698 ± 0.044 0.683 ± 0.037 0.672 ± 0.038 0.679 ± 0.041
LR 0.671 ± 0.039 0.636 ± 0.04 0.622 ± 0.036 0.623 ± 0.044
LDA 0.466 ± 0.061 0.433 ± 0.047 0.363 ± 0.046 0.371 ± 0.049
ABT 0.545 ± 0.044 0.531 ± 0.043 0.522 ± 0.044 0.522 ± 0.044
DS12 0.716 ± 0.038 0.695 ± 0.036 0.687 ± 0.037 0.69 ± 0.038
DS13 0.711 ± 0.033 0.682 ± 0.036 0.67 ± 0.035 0.677 ± 0.041
DS23 0.697 ± 0.043 0.679 ± 0.036 0.668 ± 0.038 0.673 ± 0.04
DS123 0.713 ± 0.039 0.691 ± 0.035 0.683 ± 0.037 0.688 ± 0.038
DS1234 0.599 ± 0.043 0.576 ± 0.041 0.542 ± 0.034 0.547 ± 0.046
DS1235 0.713 ± 0.039 0.69 ± 0.034 0.684 ± 0.037 0.687 ± 0.038
DS12345 0.635 ± 0.041 0.618 ± 0.041 0.591 ± 0.033 0.596 ± 0.04