Using R linear models, the sum of each coefficient's standard error serves as an estimate of error in the computed logP.
| N | ||
| E = | S | ei * n(fi) |
| i = 1 |
E is the estimated error in the computed property.
ei is the standard error in coefficient for fragment i
n(fi) is the number of occurrences of fragment i
| Select smiles,logp,glogp(smiles),gerror(smiles) from xlogp.training_set; |
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Coefficients:
Estimate Std. Error t value Pr(>|t|)
(Intercept) 0.1487535 0.0567241 2.622 0.008808 **
s1 0.3278998 0.0101796 32.211 < 2e-16 ***
s2 -0.3236584 0.1099223 -2.944 0.003279 **
s3 0.1264698 0.0450527 2.807 0.005054 **
s4 0.5634470 0.0225977 24.934 < 2e-16 ***
s5 -0.1073218 0.0812251 -1.321 0.186580
s6 -0.0124323 0.0643379 -0.193 0.846798
s7 -0.4572995 0.0757867 -6.034 1.95e-09 ***
s8 0.4457067 0.0119288 37.364 < 2e-16 ***
s9 0.2186507 0.1076145 2.032 0.042327 *
s10 0.0040251 0.0747083 0.054 0.957039
s11 -0.2283379 0.1195206 -1.910 0.056241 .
s12 -0.0872994 0.0652234 -1.338 0.180919
s13 -0.0923739 0.1279254 -0.722 0.470335
s14 -0.0180744 0.0871263 -0.207 0.835682
s15 -0.1316004 0.1410927 -0.933 0.351093
s16 -0.1547114 0.0458840 -3.372 0.000763 ***
s17 0.5893384 0.3720251 1.584 0.113345
s18 0.5867924 0.0539817 10.870 < 2e-16 ***
s19 -0.3102287 0.0936633 -3.312 0.000945 ***
s20 0.3571425 0.3756131 0.951 0.341826
s21 -0.5939457 0.0747262 -7.948 3.38e-15 ***
s22 0.3680092 0.0537139 6.851 1.01e-11 ***
s23 -0.0031275 0.0551802 -0.057 0.954808
s24 0.1594447 0.1728281 0.923 0.356364
s25 0.1286283 0.0691342 1.861 0.062976 .
s26 0.1609490 0.0820142 1.962 0.049870 *
s27 -0.8123360 0.0618295 -13.138 < 2e-16 ***
s28 -0.2900031 0.1237204 -2.344 0.019190 *
s29 0.2867470 0.0232236 12.347 < 2e-16 ***
s30 -0.0828084 0.0834268 -0.993 0.321050
s31 -0.0850116 0.3417117 -0.249 0.803559
s32 0.1546196 0.1501572 1.030 0.303286
s33 0.8443543 0.1313225 6.430 1.65e-10 ***
s34 -0.3271516 0.1248360 -2.621 0.008853 **
s35 -0.3066202 0.0857744 -3.575 0.000360 ***
s36 0.0266074 0.1291047 0.206 0.836744
s37 0.3820102 0.0437367 8.734 < 2e-16 ***
s38 0.0267927 0.0936458 0.286 0.774831
s39 0.3469992 0.0394282 8.801 < 2e-16 ***
s40 -0.1163779 0.1354614 -0.859 0.390392
s41 -0.8288804 0.2993026 -2.769 0.005676 **
s42 -0.8426355 0.1770022 -4.761 2.09e-06 ***
s43 0.7330404 0.1404508 5.219 2.01e-07 ***
s44 -0.0025774 0.0458151 -0.056 0.955143
s45 -0.2101439 0.1926883 -1.091 0.275605
s46 -0.5239556 0.0751896 -6.968 4.54e-12 ***
s47 0.1078418 0.1989565 0.542 0.587863
s48 0.4120293 0.1469506 2.804 0.005106 **
s49 0.0635798 0.1321207 0.481 0.630417
s50 0.0531078 0.2099436 0.253 0.800327
s51 0.4604937 0.1594372 2.888 0.003922 **
s52 -0.3776056 0.0910366 -4.148 3.52e-05 ***
s53 0.6033151 0.0368218 16.385 < 2e-16 ***
s54 0.3841571 0.1174845 3.270 0.001097 **
s55 -0.0705257 0.1179234 -0.598 0.549875
s56 -0.0053124 0.1526318 -0.035 0.972239
s57 -0.0854645 0.2249838 -0.380 0.704089
s58 -0.0998662 0.1485745 -0.672 0.501570
s59 0.4184523 0.3230980 1.295 0.195450
s60 -0.7079617 0.1302985 -5.433 6.31e-08 ***
s61 0.5509914 0.2289842 2.406 0.016222 *
s62 0.5524833 0.0904803 6.106 1.26e-09 ***
s63 0.3270605 0.0893871 3.659 0.000261 ***
s64 0.4365350 0.0675192 6.465 1.31e-10 ***
s65 0.0756578 0.2043075 0.370 0.711194
s66 0.2718574 0.0421447 6.451 1.44e-10 ***
s67 0.6648697 0.3705759 1.794 0.072963 .
s68 -0.0007491 0.2490032 -0.003 0.997600
s69 0.3052527 0.2105440 1.450 0.147287
s70 0.1024120 0.0927775 1.104 0.269814
s71 -0.2314432 0.2433535 -0.951 0.341708
s72 -0.2344837 0.1048996 -2.235 0.025524 *
s73 1.5936991 0.4689599 3.398 0.000693 ***
s74 0.4214039 0.3597828 1.171 0.241650
s75 0.2653323 0.1295476 2.048 0.040696 *
s76 -0.1151786 0.1572662 -0.732 0.464036
s77 1.0313081 0.3688546 2.796 0.005231 **
s78 -0.2970041 0.3782036 -0.785 0.432384
s79 -0.7718420 0.2050592 -3.764 0.000173 ***
s80 -0.1659531 0.2117487 -0.784 0.433308
s81 0.6943588 0.3091077 2.246 0.024808 *
s82 -0.4306454 0.1168385 -3.686 0.000235 ***
s83 -0.0504873 0.3567875 -0.142 0.887487
s84 -0.4452205 0.1690625 -2.633 0.008527 **
s85 0.4910353 0.1612824 3.045 0.002365 **
s86 -0.1459800 0.1225533 -1.191 0.233756
s87 1.4641528 0.1757341 8.332 < 2e-16 ***
s88 -0.5888590 0.3715797 -1.585 0.113207
s89 0.1067871 0.1166929 0.915 0.360260
s90 -0.0320271 0.1051232 -0.305 0.760660
s91 -0.4054422 0.1053992 -3.847 0.000124 ***
s92 1.7351164 0.2551387 6.801 1.43e-11 ***
s93 0.9994017 0.1078816 9.264 < 2e-16 ***
s94 -1.2043471 0.1683748 -7.153 1.25e-12 ***
s95 -0.3014016 0.2549213 -1.182 0.237236
s96 -0.5899385 0.1973551 -2.989 0.002836 **
s97 0.0396461 0.1260407 0.315 0.753141
s98 -0.0198199 0.1803080 -0.110 0.912484
s99 0.1595525 0.0902466 1.768 0.077244 .
s100 1.5042470 0.1813524 8.295 < 2e-16 ***
s101 -0.2063313 0.1694035 -1.218 0.223395
s102 -0.2164145 0.2447183 -0.884 0.376635
s103 0.0824517 0.1752446 0.470 0.638061
s104 -0.2489867 0.1580281 -1.576 0.115304
s105 -0.5314378 0.1436290 -3.700 0.000222 ***
s106 0.0242735 0.1446975 0.168 0.866797
s107 -0.4781647 0.1314461 -3.638 0.000283 ***
s108 0.6632977 0.2251766 2.946 0.003265 **
s109 0.0328818 0.0474900 0.692 0.488784
s110 0.0493874 0.1686929 0.293 0.769737
s111 -0.0534669 0.1745713 -0.306 0.759432
s112 0.9347589 0.1501078 6.227 5.94e-10 ***
s113 1.5280640 0.3244103 4.710 2.67e-06 ***
s114 -0.0821666 0.3737106 -0.220 0.826001
s115 -0.3598558 0.2415792 -1.490 0.136512
s116 0.1758383 0.1793946 0.980 0.327136
s117 0.0487729 0.1890767 0.258 0.796474
s118 0.7020336 0.1710124 4.105 4.23e-05 ***
s119 0.5471266 0.2282805 2.397 0.016648 *
s120 1.1988302 0.1989694 6.025 2.06e-09 ***
---
Signif. codes: 0 '***' 0.001 '**' 0.01 '*' 0.05 '.' 0.1 ' ' 1
Residual standard error: 0.4724 on 1732 degrees of freedom
Multiple R-Squared: 0.9087, Adjusted R-squared: 0.9023
F-statistic: 143.6 on 120 and 1732 DF, p-value: < 2.2e-16 |