Table 4.

QSAR Model Validation and Predictivity

Model	LOO Cross q2 / SEP	Group Cross q2 / SEP	Bootstrapped r2	Bootstrapped SEE	Non-Validated r2 / SEE	Test Set r2 / SEE
1	.166 / 1.009	.162 / 1.012	.414 ± .079	.886 ± .393	.294 / .928	.118 / .831
2	.139 / 1.030	.130 / 1.036	.471 ± .047	.799 ± .326	.355 / .842	.293 / .750
3	.286 / .935	.279 / .930	.741 ± .041	.564 ± .279	.650 / .655	.769 / .456
4	.235 / .968	.236 / .974	.683 ± .050	.642 ± .340	.580 / .717	.648 / .591
5	.167 / 1.014	.187 / 1.001	.523 ± .044	.728 ± .298	.425 / .842	.567 / .611
6	.153 / 1.022	.127 / 1.038	.557 ± .044	.718 ± .301	.451 / .823	.417 / .613
7	.240 / .964	.215 / 1.004	.690 ± .030	.637 ± .313	.588 / .710	.786 / .497
8	.205 / .981	.203 / .982	.563 ± .071	.679 ± .285	.451 / .816	.441 / .667
9	.326 / .908	.320 / .913	.683 ± .059	.636 ± .227	.558 / .735	.528 / .746
10	.264 / .954	.238 / .971	.705 ± .065	.594 ± .293	.588 / .714	.697 / .556
11	.265 / .949	.261 / .951	.645 ± .043	.640 ± .232	.559 / .735	.609 / .601
12	.311 / .918	.314 / .916	.690 ± .034	.581 ± .204	.633 / .670	.737 / .498
13	.304 / .923	.295 / .929	.632 ± .030	.674 ± .202	.552 / .740	.514 / .781
14	.296 / .928	.305 / .922	.594 ± .048	.705 ± .242	.486 / .793	.525 / .757
15	.284 / .941	.288 / .938	.742 ± .034	.549 ± .240	.636 / .671	.717 / .533
16	.308 / .925	.326 / .913	.680 ± .045	.622 ± .242	.578 / .723	.419 / .836
17	.402 / .855	.358 / .887	.627 ± .051	.674 ± .278	.601 / .698	.559 / .618
18	.448 / .732	.420 / .750	.794 ± .023	.447 ± .175	.725 / .516	.756 / .474
19	.530 / .664	.537 / .660	.923 ± .016	.251 ± .097	.856 / .368	.781 / .561
20	.559 / .643	.588 / .621	.919 ± .015	.265 ± .116	.884 / .330	.734 / .612
21	.581 / .631	.600 / .616	.926 ± .020	.250 ± .116	.896 / .315	.754 / .584
22	.573 / .668	.589 / .607	.768 ± .041	.465 ± .149	.708 / .512	.781 / .493
23	.585 / .625	.587 / .623	.903 ± .024	.305 ± .127	.845 / .381	.769 / .524