Enter Name of Data Table File [data.table] : validate.table Use Mean-Centered or Autoscaled Data Values (M or [A]) : A Provide Minimal or Verbose Level of Output (M or [V]) : M Number of Data Values : 51 Number of Property Columns : 14 Number of Test Values : 14 Enter Property Columns to Remove [NONE] : Select the Regression Method to be Used : (1) Ordinary Least Squares [OLS] (2) Principal Component Regression [PCR] (3) Partial Least Squares Regression [PLSR] Enter your Choice (=PLSR) : 2 Condition Number of Matrix : 1638.344 Principal Component Analysis : 5.761 4.585 1.105 0.904 0.772 0.370 0.301 0.079 0.048 0.032 0.020 0.012 0.007 0.004 -0.134 0.047 0.562 -0.691 0.348 -0.124 0.126 0.151 -0.097 -0.004 -0.024 0.043 -0.008 0.004 -0.112 0.437 0.100 0.038 -0.024 0.084 0.183 0.077 0.659 0.187 -0.131 -0.468 -0.113 -0.141 0.188 0.321 0.265 -0.128 -0.464 0.251 0.185 -0.570 -0.341 0.053 -0.028 -0.114 0.066 -0.015 -0.206 -0.107 0.580 0.489 -0.030 -0.521 -0.171 -0.245 0.050 0.045 0.004 -0.015 0.064 0.004 0.113 -0.376 -0.211 -0.032 0.299 -0.220 0.647 -0.427 0.135 0.081 -0.011 -0.120 0.147 0.037 0.250 -0.246 -0.146 -0.450 -0.172 -0.249 -0.570 -0.315 0.301 0.120 -0.035 -0.170 -0.042 -0.020 -0.138 -0.408 0.180 0.083 0.116 0.428 -0.033 -0.210 0.021 -0.077 -0.139 -0.028 -0.697 -0.148 0.397 0.016 0.080 0.115 0.262 0.007 -0.115 0.046 -0.125 -0.553 -0.328 -0.341 0.206 -0.389 0.303 -0.239 0.224 -0.015 -0.401 0.035 0.222 0.225 0.332 0.002 -0.407 0.490 0.107 -0.107 0.383 0.128 0.173 0.085 0.171 0.120 -0.036 -0.077 0.262 -0.332 0.144 0.061 -0.111 0.730 -0.180 -0.375 0.203 0.029 0.032 0.544 -0.154 0.025 0.119 0.133 0.114 -0.212 0.601 0.111 0.394 0.010 0.062 0.159 0.258 0.025 -0.092 0.158 -0.277 0.676 -0.352 -0.133 -0.080 0.181 0.264 -0.306 0.148 -0.006 -0.363 -0.143 0.209 0.407 -0.130 -0.016 0.448 -0.447 -0.190 0.002 0.379 0.124 0.129 0.092 0.268 0.132 -0.061 -0.101 0.162 0.205 0.574 0.316 0.009 -0.464 Transformed Property Values : -0.194 -0.518 0.368 0.376 0.724 -0.768 1.230 -0.516 1.035 -0.683 -0.650 -0.991 0.926 0.401 1.125 -0.125 -0.127 0.277 1.344 0.739 1.107 1.597 -0.558 0.384 -1.133 0.286 -0.312 -1.577 0.897 -0.560 -0.553 -0.560 0.923 1.451 1.889 1.616 0.171 -0.366 -1.566 0.008 -0.283 -0.251 -0.937 -0.140 -0.130 -0.289 0.211 -0.264 -0.026 0.394 -0.885 -0.431 -0.707 1.488 -0.558 -1.039 0.650 -0.638 -0.624 -0.211 1.178 1.543 1.030 0.872 -1.376 1.310 -0.682 -0.898 0.061 0.338 -1.034 0.325 -0.311 0.042 0.477 -1.756 -0.480 -0.220 -0.585 -0.361 -0.036 1.359 0.204 0.848 0.077 -0.742 0.593 0.422 1.041 -0.238 1.045 -0.527 -0.012 -1.287 -0.085 1.651 1.416 0.875 0.108 0.051 -0.173 0.370 0.961 -1.155 1.065 -0.183 1.015 -0.314 -0.755 -0.269 0.501 1.427 -0.562 -0.704 0.584 0.378 0.547 1.266 -0.560 -1.607 -1.460 -0.446 -2.420 0.329 0.533 1.601 -0.634 -1.003 1.243 0.618 -0.170 -0.143 0.176 -1.233 0.099 -0.261 -0.314 -0.193 0.549 -1.120 -1.217 -0.487 0.502 -0.357 -0.858 0.454 -0.197 -1.376 -1.625 -0.742 -0.657 0.349 -0.081 -0.753 -0.932 -0.943 1.036 0.589 0.036 0.499 -0.585 -1.945 -0.203 -0.615 0.302 0.351 -0.398 -0.366 -1.029 -0.899 0.568 0.234 -0.787 -0.576 0.562 -0.124 0.065 0.090 1.314 0.589 -1.795 -0.238 -0.865 -0.003 -0.578 -0.544 -0.009 -0.850 0.641 0.248 0.377 -0.471 -0.819 1.562 -0.761 1.741 -1.048 -0.534 0.544 -0.237 -0.804 1.664 -0.616 -0.472 -1.555 -1.383 0.636 -1.217 -0.895 0.412 0.525 0.492 0.570 0.680 2.241 0.416 -0.891 0.143 1.050 -0.725 2.205 2.302 0.393 -0.983 0.096 0.354 0.899 0.463 0.968 -0.300 -0.230 1.803 1.870 -2.855 1.607 -1.733 -1.376 0.406 -0.587 1.755 -1.476 -0.804 1.671 -0.358 -1.375 -0.532 -1.344 -1.111 0.596 0.443 1.209 0.317 -0.816 0.925 -0.727 -0.283 0.984 -0.656 -1.031 1.754 0.270 -1.365 -2.120 -0.379 -0.807 1.117 -0.309 1.946 -1.152 -1.052 -0.656 -1.575 0.731 0.267 -2.680 1.248 0.833 -1.568 1.367 0.102 0.712 -0.086 1.418 1.109 1.559 1.757 -1.223 0.322 -0.813 1.399 -0.078 -0.625 -0.164 1.529 0.153 0.445 0.498 0.651 2.261 0.586 -1.421 -0.803 0.298 2.217 0.963 0.431 0.976 -0.711 -0.109 0.357 -0.010 0.275 1.581 0.359 -1.229 -0.598 0.448 0.986 0.083 -1.767 -1.881 -0.753 -0.930 1.286 -1.047 -0.598 0.755 -0.688 -0.841 0.242 -1.135 -0.868 0.378 -0.638 -0.105 -3.155 -0.862 0.055 -0.331 -0.042 0.427 -2.232 0.392 -1.079 0.885 0.275 0.220 -0.970 0.998 0.533 -0.234 -0.707 0.658 0.116 -0.024 -1.080 1.369 0.537 -1.408 1.735 0.464 1.447 -1.485 0.171 0.675 -0.514 -2.105 1.567 -0.436 0.595 0.785 0.640 -0.227 -0.586 1.426 -0.310 1.399 -0.423 0.180 -1.406 0.800 0.464 0.308 -0.641 1.373 -0.308 0.193 0.265 0.963 -0.726 -0.498 -1.435 0.069 -0.664 0.136 0.235 0.048 -0.816 1.029 0.414 -0.203 2.020 0.442 1.165 -1.286 -0.359 -0.227 -0.540 -2.699 1.401 -0.812 0.751 0.712 -1.092 0.716 -0.547 -0.185 -1.017 0.079 0.138 -0.850 -0.709 -0.352 -0.466 -0.092 0.431 0.540 0.474 -1.207 -0.359 0.607 -1.341 -0.945 -0.022 0.142 -0.880 0.263 0.416 0.520 -1.077 0.963 0.341 -0.411 0.265 0.620 -1.736 0.059 1.522 -0.137 -0.673 -2.387 1.954 -0.713 -0.271 0.853 -1.005 1.203 0.155 -0.439 0.882 0.299 -1.070 0.614 1.643 0.181 0.203 -0.640 -0.041 -0.049 0.076 0.834 0.830 -0.988 1.184 -0.227 1.012 0.858 1.602 0.572 0.047 -0.873 0.771 0.437 -0.637 -0.435 0.302 -0.065 -0.385 0.081 0.416 0.697 1.635 0.658 -0.335 -1.399 0.553 0.928 -1.042 -0.516 -0.104 2.552 0.339 -1.358 2.091 0.690 1.730 0.293 0.191 -0.833 0.078 0.112 -0.540 0.401 1.007 -1.562 -0.219 0.114 -0.949 1.310 1.578 1.311 0.370 -0.999 0.721 0.746 -0.747 0.590 -0.965 -0.613 -0.874 0.297 -0.995 0.395 1.732 0.092 -0.083 -0.698 -0.408 0.165 -0.045 0.483 0.289 -0.052 1.325 0.039 -0.514 0.425 1.516 0.150 -0.169 -0.492 0.122 0.218 0.755 0.861 -0.055 0.518 0.424 -1.121 0.665 1.117 1.558 1.126 0.283 -0.903 0.560 0.637 -0.686 0.497 -0.828 -1.049 -0.259 0.250 -0.979 1.505 -1.291 1.089 0.675 -1.246 -1.735 -2.042 1.072 -0.918 -0.925 -0.799 0.227 0.485 0.365 1.923 -1.165 1.329 0.852 -1.416 -1.903 -1.740 1.462 -1.095 -0.312 -0.390 -0.095 0.790 -0.928 -1.563 -0.374 0.527 -0.743 -1.751 1.525 0.308 1.611 0.601 -0.175 0.247 1.109 0.954 -0.599 -1.311 -0.314 1.017 0.152 -0.700 0.727 -0.452 1.116 1.349 1.646 1.048 -0.831 3.615 0.954 -2.451 0.038 -0.331 -0.561 -0.394 0.810 -1.376 0.298 1.766 1.149 -1.000 0.090 -1.019 -0.023 -1.985 -0.100 0.243 -0.591 -1.502 0.680 -0.597 1.783 0.717 0.517 0.186 -0.337 0.553 -0.461 1.961 -0.878 -2.842 0.788 -1.269 1.290 -2.216 0.662 -0.289 0.059 0.915 0.952 -0.510 1.061 0.929 -0.795 -0.746 -0.657 -0.672 -1.462 -1.815 -1.402 1.664 1.624 -0.751 -1.441 -1.409 -0.057 1.493 -1.439 -0.418 -3.043 -0.049 0.820 -0.321 -2.095 0.548 -0.798 0.681 0.440 0.524 -0.048 1.498 -1.190 -0.150 -4.575 0.432 -0.171 0.272 0.316 0.936 0.169 0.110 0.088 0.606 -0.231 Correlation of Transformed Properties with Response : 0.257 -0.590 0.319 -0.005 -0.362 0.034 -0.436 0.031 0.083 -0.013 0.051 0.124 0.072 0.014 Try a Specific Model [S] or Simulated Annealing [A] : s Enter Property Columns to Use [ALL] : 1 2 3 5 7 Linear Model Coefficients : 0.257 -0.590 0.319 -0.362 -0.436 Normalized Covariance Matrix : 0.30 0.00 0.06 0.00 0.00 0.20 0.00 0.00 0.00 0.15 0.00 0.00 0.00 0.00 0.11 Target Responses, Linear Fit and Cross-Validated Predictions : 1 hiv1 4.6200 6.4732 6.5699 2 hiv2 4.9100 5.9672 6.0673 3 hiv4 5.2800 5.6777 5.7303 4 hivR 7.5200 6.8380 6.8246 5 4hvp 6.1200 6.2293 6.2380 6 hivS 6.6500 6.2554 6.2412 7 7hvp 9.6000 7.0180 6.8483 8 5hvp 5.6000 5.4595 5.4534 9 hivG 7.0500 8.5864 8.6426 10 hivU 8.6500 9.2870 9.3279 11 hivL 8.9500 8.6517 8.6344 12 9hvp 8.5000 9.4661 9.5316 13 hivA 9.7000 8.5513 8.4747 14 1aaq 5.5000 5.8879 5.8999 15 4phv 9.1500 9.2151 9.2188 16 1tlp 7.5500 6.5378 6.3824 17 1tmn 7.4700 7.1051 7.0904 18 2tmn 4.1000 3.6507 3.5343 19 3tmn 5.9000 5.4019 5.3576 20 4tln 3.7200 3.6210 3.6071 21 4tmn 10.1900 8.9327 8.7464 22 5tmn 8.0400 6.8400 6.6249 23 6tmn 5.0500 6.8056 6.9645 24 7tln 2.4700 4.6192 4.8521 25 1eed 4.9000 5.8796 5.9035 26 2er0 6.4000 7.3925 7.4528 27 2er6 7.2000 6.5738 6.4891 28 2er7 9.0000 8.4002 8.3390 29 2er9 7.4000 7.4116 7.4120 30 3er3 7.1000 6.0309 5.8027 31 4er1 6.6000 7.1778 7.1975 32 4er4 6.8000 7.5129 7.5436 33 5er2 6.6000 6.2683 6.2106 34 1abe 6.5000 6.3010 6.2859 35 1abf 5.2000 6.4930 6.6235 36 1abp 5.8000 6.3624 6.4451 37 1bap 6.9000 6.3097 6.2547 38 9abp 8.0000 7.1239 6.9698 39 6abp 7.0000 5.8230 5.7295 40 7abp 5.4000 5.9504 5.9830 41 8abp 6.6000 6.9328 6.9796 42 1tpa 14.0000 13.9028 13.8759 43 2ptc 13.3000 13.9944 14.2102 44 db31 9.4400 8.5499 8.4280 45 db35 8.7000 8.8617 8.8741 46 db3A 7.6200 7.4046 7.3626 47 db3P 9.0000 8.4207 8.3323 48 1sbn 10.3000 10.9456 11.3486 49 2sni 11.0000 10.8653 10.8477 50 3sic 10.2000 10.3027 10.3131 51 5sic 10.2000 9.1807 9.0934 R^2 & Q^2 Correlations : 0.8362 0.8012 Average Absolute Error : 0.7267 0.8066 Root Mean Squared Error : 0.9133 1.0061 Target and Predicted Values for Test Set : 1 dhf1 7.4000 7.5470 with 1 Extrapolation 2 dhf2 8.3000 7.3137 3 pen1 9.4000 7.7736 4 pen2 7.7000 7.8653 5 car1 6.3000 5.9932 6 car2 4.0000 5.2231 7 car3 9.1000 8.9962 8 alp1 7.4000 6.6997 9 alp2 8.2000 8.4343 10 trp1 4.3000 5.8558 11 trp2 2.9000 4.8047 12 dna1 6.5000 7.0873 with 1 Extrapolation 13 dna2 8.8000 9.9057 with 1 Extrapolation 14 dna3 6.3000 6.6836 Predictive R^2 Value : 0.7559 Average Absolute Error : 0.7879 Root Mean Squared Error : 0.9848