DATASET HIV1-QSAR-DATASET-C --------------------------------------------------------------------------- No. X1 X2 X3 X4 X5 X6 X7 X8 X9 X10 X11 X12 X13 X14 Y --------------------------------------------------------------------------- TRAINING SET ........................................................................... 36 542.679 33 32 43 2.692 0.05638 21 31 3.5 9 2.5 73.4 23.452 50 8.886 46 559.709 33 30 44 2.659 0.05477 21 31 3 10 2 78.6 16.125 50 6.640 11 560.694 34 31 44 2.691 0.05658 21 31 4 11 3 83.8 16.523 52 9.796 31 560.694 34 30 44 2.691 0.05639 21 31 4 11 3 83.8 16.155 52 10.000 37 558.678 34 30 45 2.734 0.05902 26 31 4 10 3.5 77.1 16.155 42 10.222 21 546.710 32 29 42 2.610 0.05203 18 31 3.25 9 2.5 73.4 13.454 46 6.161 39 670.856 37 32 53 2.646 0.05037 26 34 4 10 3 112.6 19.494 46 9.638 45 575.795 25 23 38 2.505 0.03915 25 33 3 8 3 72.6 14.036 40 8.116 38 584.759 32 30 47 2.621 0.05018 27 34 3.5 8 2.5 71.1 15.395 46 5.897 4 612.693 32 31 47 2.843 0.05099 21 32 4 9 3 89.0 16.125 48 9.585 43 532.814 12 8 52 2.319 0.01914 20 29 2 6 2 61.6 7.141 20 5.168 33 468.596 26 23 36 2.629 0.05076 17 25 3 9 2 73.4 14.900 38 6.230 23 574.721 35 34 46 2.667 0.05503 21 32 3.5 9 2.5 84.2 16.583 52 7.179 28 560.694 34 30 44 2.691 0.05663 22 31 3.5 10 2.5 77.1 16.125 50 7.392 16 576.760 34 30 44 2.691 0.05525 21 31 4 9 3 90.9 16.583 50 9.602 10 454.569 26 23 37 2.657 0.05283 15 24 3 9 2 73.4 14.526 40 5.532 6 634.647 32 30 48 3.025 0.05174 21 31 4 9 3 99.4 16.125 48 9.222 42 669.912 33 29 53 2.538 0.04398 26 37 3.25 8 3 87.6 19.975 42 7.277 5 570.732 33 32 45 2.643 0.05260 21 33 4 9 3 73.4 17.464 50 9.638 17 600.802 32 31 47 2.565 0.04735 21 35 4 9 3 73.4 16.971 48 9.770 20 528.695 30 30 42 2.608 0.05143 21 31 4 7 3 63.0 16.093 44 7.465 48 500.638 28 22 37 2.605 0.04949 12 26 3 10 2 73.6 11.489 40 5.862 9 589.692 38 33 46 2.780 0.06140 21 31 4 11 3 96.9 16.703 56 9.569 18 502.657 30 29 39 2.613 0.05309 18 29 3.5 7 2.5 63.0 15.395 42 6.943 34 618.777 38 38 51 2.705 0.05843 30 37 4 10 4 76.6 19.723 60 9.161 15 545.682 33 30 43 2.684 0.05640 21 30 4 9 3 79.6 16.125 48 9.276 7 558.721 32 31 44 2.627 0.05225 21 32 4 9 3 73.4 16.971 50 9.538 30 516.684 30 29 40 2.590 0.05116 18 30 3.5 7 2.5 63.0 15.362 42 6.836 27 560.694 34 30 44 2.691 0.05663 22 31 4 10 3 77.1 16.125 50 9.745 19 494.634 27 26 38 2.622 0.04923 17 27 3.5 9 2.5 73.4 13.416 44 8.021 25 510.677 26 22 39 2.557 0.04526 18 28 3.5 9 2.5 73.4 11.489 38 6.914 2 558.721 32 30 44 2.627 0.05202 21 32 3.5 9 2.5 73.4 15.395 46 8.113 ........................................................................... EXTERNAL VALIDATION SET ........................................................................... 1 544.694 32 30 43 2.650 0.05395 21 31 4 9 3 73.4 16.125 48 9.602 3 588.748 34 30 46 2.644 0.05287 21 33 4 11 3 83.8 16.155 52 9.721 8 559.709 33 31 44 2.659 0.05526 21 31 4 10 3 80.9 16.523 50 9.509 12 494.634 33 26 38 2.622 0.06074 15 27 3.5 9 2 73.4 14.832 44 7.561 13 670.591 32 30 44 2.725 0.05104 21 31 4 9 3 109.1 16.523 48 9.143 14 572.705 35 32 45 2.707 0.05701 21 31 3.5 10 2.5 90.9 17.088 50 8.266 22 512.649 29 26 38 2.623 0.05023 12 26 3.5 10 2 90.9 13.416 42 6.793 24 558.721 32 30 44 2.627 0.05202 21 32 3.5 9 2.5 73.4 13.454 46 6.673 26 558.721 32 30 44 2.627 0.05219 22 32 4 9 3 73.4 16.125 48 9.155 29 528.695 30 30 42 2.608 0.05143 21 31 3.5 7 2.5 63.0 14.000 44 6.886 32 532.683 32 29 41 2.633 0.05379 18 30 3.5 9 2.5 73.4 15.395 46 7.413 35 440.542 26 23 34 2.688 0.05507 15 23 3 9 2 73.4 14.526 40 6.246 40 683.896 35 28 55 2.602 0.04634 31 37 3.5 9 3.5 91.3 19.105 44 8.268 41 683.896 35 28 55 2.602 0.04634 31 37 4 9 4 91.3 19.105 44 10.267 44 501.713 19 15 41 2.434 0.03268 16 27 3 7 2 62.4 9.539 28 5.523 47 484.639 26 22 36 2.560 0.04821 12 26 3 7 2 60.9 14.491 38 5.328 ---------------------------------------------------------------------------