Skip to main content
. 2022 Jul 20;2022:1718353. doi: 10.1155/2022/1718353

Table 2.

Performance summary of the test set external validation for 15 targets towards DR.

Target Fingerprint Random Forest KNN SVM Neural networks
AUC SE SP Q MCC AUC SE SP Q MCC AUC SE SP Q MCC AUC SE SP Q MCC
ACE MACCS 0.806 0.885 0.727 0.810 0.623 0.744 0.869 0.618 0.750 0.506 0.799 0.852 0.745 0.802 0.603 0.743 0.885 0.600 0.750 0.510
ECFP6 0.814 0.902 0.727 0.819 0.642 0.790 0.852 0.727 0.793 0.586 0.842 0.902 0.782 0.845 0.691 0.784 0.787 0.782 0.784 0.568
AGTR1 MACCS 0.884 0.888 0.880 0.884 0.768 0.851 0.843 0.859 0.851 0.702 0.868 0.876 0.859 0.867 0.735 0.872 0.843 0.902 0.873 0.747
ECFP6 0.862 0.876 0.848 0.862 0.724 0.885 0.921 0.848 0.884 0.770 0.863 0.910 0.815 0.862 0.728 0.856 0.865 0.848 0.856 0.713
AKR1B1 MACCS 0.746 0.768 0.724 0.745 0.491 0.660 0.623 0.697 0.662 0.321 0.745 0.754 0.737 0.745 0.490 0.718 0.739 0.697 0.717 0.436
ECFP6 0.741 0.797 0.684 0.738 0.483 0.734 0.797 0.671 0.731 0.470 0.753 0.783 0.724 0.752 0.506 0.734 0.797 0.671 0.731 0.470
AR MACCS 0.754 0.788 0.721 0.753 0.509 0.762 0.849 0.675 0.760 0.531 0.794 0.836 0.753 0.793 0.590 0.758 0.815 0.701 0.757 0.519
ECFP6 0.824 0.856 0.792 0.823 0.649 0.811 0.856 0.766 0.810 0.624 0.831 0.863 0.799 0.830 0.662 0.769 0.726 0.812 0.770 0.540
FLT1 MACCS 0.791 0.773 0.809 0.791 0.582 0.757 0.693 0.820 0.757 0.518 0.791 0.761 0.820 0.791 0.583 0.729 0.693 0.764 0.729 0.458
ECFP6 0.808 0.750 0.865 0.808 0.620 0.751 0.705 0.798 0.751 0.505 0.802 0.705 0.899 0.802 0.616 0.780 0.773 0.787 0.780 0.559
ICAM1 MACCS 0.712 0.778 0.647 0.714 0.429 0.855 0.944 0.765 0.857 0.723 0.797 0.889 0.706 0.800 0.607 0.799 0.833 0.765 0.800 0.600
ECFP6 0.858 0.833 0.882 0.857 0.716 0.858 0.833 0.882 0.857 0.716 0.858 0.833 0.882 0.857 0.716 0.971 1.000 0.941 0.971 0.944
KDR MACCS 0.788 0.812 0.764 0.788 0.576 0.765 0.800 0.730 0.765 0.531 0.799 0.821 0.777 0.799 0.599 0.756 0.816 0.696 0.757 0.516
ECFP6 0.829 0.827 0.831 0.829 0.658 0.812 0.837 0.788 0.813 0.625 0.833 0.838 0.828 0.833 0.666 0.805 0.830 0.780 0.805 0.611
MAPT MACCS 0.838 0.875 0.800 0.833 0.671 0.838 0.875 0.800 0.833 0.671 0.750 1.000 0.500 0.722 0.555 0.900 1.000 0.800 0.889 0.800
ECFP6 0.750 1.000 0.500 0.722 0.555 0.750 1.000 0.500 0.722 0.555 0.750 1.000 0.500 0.722 0.555 0.900 1.000 0.800 0.889 0.800
NOS2 MACCS 0.762 0.829 0.694 0.761 0.527 0.775 0.800 0.750 0.775 0.550 0.832 0.886 0.778 0.831 0.667 0.762 0.829 0.694 0.761 0.527
ECFP6 0.832 0.886 0.778 0.831 0.667 0.790 0.914 0.667 0.789 0.598 0.762 0.829 0.694 0.761 0.527 0.704 0.714 0.694 0.704 0.409
NOS3 MACCS 0.719 0.721 0.717 0.719 0.438 0.686 0.689 0.683 0.686 0.372 0.686 0.689 0.683 0.686 0.372 0.678 0.639 0.717 0.678 0.357
ECFP6 0.817 0.902 0.733 0.818 0.645 0.792 0.902 0.683 0.793 0.600 0.826 0.869 0.783 0.826 0.655 0.818 0.836 0.800 0.818 0.637
PRKCB MACCS 0.783 0.750 0.816 0.786 0.567 0.825 0.781 0.868 0.829 0.654 0.838 0.781 0.895 0.843 0.684 0.764 0.844 0.684 0.757 0.529
ECFP6 0.882 0.844 0.921 0.886 0.770 0.803 0.844 0.763 0.800 0.605 0.869 0.844 0.895 0.871 0.741 0.869 0.844 0.895 0.871 0.741
SERPINE1 MACCS 0.762 0.846 0.677 0.754 0.526 0.778 0.846 0.710 0.772 0.556 0.746 0.846 0.645 0.737 0.496 0.762 0.846 0.677 0.754 0.526
ECFP6 0.704 0.731 0.677 0.702 0.407 0.749 0.692 0.806 0.754 0.503 0.813 0.885 0.742 0.807 0.627 0.813 0.885 0.742 0.807 0.627
SLC2A1 MACCS 0.789 0.810 0.769 0.789 0.579 0.719 0.714 0.723 0.719 0.437 0.758 0.778 0.738 0.758 0.516 0.720 0.778 0.662 0.719 0.442
ECFP6 0.704 0.778 0.631 0.703 0.413 0.711 0.746 0.677 0.711 0.424 0.727 0.762 0.692 0.727 0.455 0.688 0.730 0.646 0.688 0.377
TNF MACCS 0.890 0.899 0.881 0.890 0.779 0.875 0.870 0.881 0.875 0.750 0.860 0.899 0.821 0.860 0.722 0.838 0.855 0.821 0.838 0.677
ECFP6 0.889 0.928 0.851 0.890 0.781 0.889 0.913 0.866 0.890 0.780 0.874 0.913 0.836 0.875 0.752 0.845 0.855 0.836 0.846 0.691
VCAM1 MACCS 0.742 0.667 0.818 0.750 0.492 0.833 0.667 1.000 0.850 0.724 0.778 0.556 1.000 0.800 0.638 0.596 0.556 0.636 0.600 0.192
ECFP6 0.732 0.556 0.909 0.750 0.504 0.778 0.556 1.000 0.800 0.638 0.778 0.556 1.000 0.800 0.638 0.732 0.556 0.909 0.750 0.504
PCM MACCS_pro 0.788 0.808 0.769 0.788 0.577 0.77 0.8 0.741 0.77 0.542 0.799 0.8 0.798 0.799 0.597 0.758 0.726 0.79 0.758 0.518
ECFP6_pro 0.821 0.836 0.806 0.821 0.643 0.803 0.842 0.764 0.803 0.608 0.818 0.823 0.813 0.818 0.636 0.795 0.814 0.775 0.795 0.59