International Journal of Medicinal Chemistry / 2018 / Article / Tab 4 / Research Article
Correlation between Virtual Screening Performance and Binding Site Descriptors of Protein Targets Table 4 AUC of the ROC curve obtained with each scoring method for individual targets (
AutoDock Vina,
ChemScore,
DrugScore, and
AutoDock 4.2; sorted based on AutoDock Vina performance).
WEE1 0.949 0.828 0.841 0.555 0.917 0.909 0.927 0.915 0.853 0.916 0.930 0.910 0.852 0.776 0.800 FA7 0.917 0.890 0.876 0.878 0.929 0.936 0.926 0.927 0.909 0.935 0.929 0.920 0.908 0.897 0.898 MAPK2 0.886 0.775 0.776 0.717 0.877 0.850 0.877 0.888 0.848 0.861 0.849 0.891 0.809 0.826 0.823 KIF11 0.858 0.845 0.806 0.840 0.860 0.860 0.856 0.865 0.846 0.867 0.852 0.864 0.842 0.849 0.835 TYSY 0.847 0.607 0.698 0.770 0.781 0.768 0.820 0.778 0.726 0.760 0.822 0.829 0.675 0.710 0.762 PYRD 0.826 0.749 0.768 0.730 0.791 0.807 0.795 0.784 0.767 0.803 0.817 0.789 0.778 0.747 0.763 PUR2 0.819 0.393 0.856 0.691 0.749 0.762 0.827 0.667 0.702 0.641 0.869 0.777 0.696 0.557 0.801 MK01 0.806 0.767 0.632 0.629 0.748 0.777 0.719 0.774 0.702 0.816 0.747 0.748 0.726 0.721 0.639 AKT2 0.778 0.744 0.699 0.803 0.801 0.788 0.810 0.794 0.795 0.776 0.786 0.806 0.765 0.785 0.799 THB 0.777 0.484 0.490 0.578 0.632 0.630 0.665 0.700 0.504 0.693 0.670 0.777 0.480 0.523 0.510 MK10 0.746 0.701 0.653 0.598 0.694 0.721 0.682 0.697 0.666 0.737 0.716 0.684 0.692 0.659 0.633 FKB1A 0.693 0.755 0.657 0.668 0.730 0.745 0.697 0.734 0.724 0.755 0.702 0.690 0.738 0.736 0.676 INHA 0.688 0.680 0.715 0.693 0.719 0.722 0.719 0.708 0.712 0.705 0.723 0.702 0.712 0.696 0.714 KITH 0.688 0.532 0.699 0.621 0.646 0.655 0.667 0.628 0.632 0.631 0.692 0.654 0.636 0.592 0.658 SAHH 0.677 0.290 0.708 0.615 0.590 0.575 0.719 0.516 0.539 0.478 0.726 0.685 0.512 0.391 0.694 ROCK1 0.666 0.660 0.594 0.654 0.668 0.662 0.659 0.678 0.657 0.680 0.642 0.674 0.645 0.666 0.641 CXCR4 0.661 0.726 0.604 0.723 0.706 0.687 0.685 0.729 0.706 0.718 0.640 0.712 0.682 0.735 0.681 XIAP 0.632 0.676 0.789 0.678 0.724 0.739 0.722 0.681 0.741 0.669 0.741 0.668 0.772 0.694 0.742 RENI 0.620 0.686 0.781 0.588 0.694 0.733 0.688 0.638 0.707 0.664 0.742 0.605 0.759 0.642 0.703 PLK1 0.619 0.628 0.668 0.548 0.628 0.653 0.625 0.605 0.625 0.629 0.659 0.588 0.659 0.592 0.620 CP2C9 0.613 0.604 0.552 0.563 0.597 0.607 0.588 0.605 0.582 0.622 0.593 0.597 0.588 0.587 0.564 PA2GA 0.607 0.795 0.692 0.814 0.791 0.760 0.768 0.783 0.812 0.746 0.696 0.744 0.771 0.821 0.801 PYGM 0.594 0.597 0.561 0.446 0.561 0.597 0.543 0.555 0.540 0.608 0.583 0.530 0.588 0.522 0.502 NOS1 0.570 0.551 0.506 0.492 0.545 0.545 0.533 0.570 0.533 0.570 0.533 0.569 0.533 0.551 0.506 DEF 0.541 0.262 0.632 0.578 0.502 0.465 0.602 0.456 0.485 0.384 0.602 0.569 0.427 0.415 0.621 GRIK1 0.538 0.464 0.492 0.442 0.483 0.500 0.493 0.480 0.460 0.503 0.518 0.495 0.480 0.439 0.467 NRAM 0.526 0.522 0.608 0.443 0.537 0.574 0.537 0.496 0.537 0.530 0.581 0.478 0.589 0.481 0.536 COMT 0.525 0.371 0.363 0.736 0.575 0.398 0.645 0.646 0.593 0.431 0.439 0.750 0.340 0.688 0.690 ADA 0.520 0.377 0.500 0.435 0.438 0.444 0.479 0.428 0.417 0.430 0.509 0.474 0.416 0.395 0.459 HX4 0.515 0.552 0.590 0.534 0.550 0.554 0.549 0.533 0.563 0.532 0.555 0.524 0.573 0.545 0.566 MCR 0.498 0.656 0.639 0.563 0.628 0.634 0.571 0.589 0.691 0.584 0.571 0.495 0.699 0.665 0.634 GLCM 0.486 0.471 0.548 0.541 0.520 0.506 0.536 0.506 0.528 0.484 0.517 0.520 0.515 0.507 0.559 HS90A 0.250 0.321 0.393 0.369 0.308 0.290 0.295 0.316 0.346 0.270 0.296 0.294 0.338 0.310 0.378
