This file contains prediction for the invisible validation set

Optimization based on the concordance correlation coefficient (CCC)

Data taken from file #ValidationSet.txt

The average of DefectSMILES =     2.67482
Substance falls into domain of applicability if DefectSMILES <      5.34963
***

Rm2(x,y) calculation for validation set from input file
n           =      59
r2          =    0.9176
r02         =    0.9175
rr02        =    0.9138
(r2-r02)/r2 =    0.0002 should be < 0.1
(r2-rr02)/r2=    0.0041 should be < 0.1
k           =    1.0321 should be 0.85 <  k < 1.15
kk          =    0.9498 should be 0.85 < kk < 1.15
Rm2(test)   =    0.9059 should be > 0.5


Rm2(y,x) calculation for validation set from input file
n           =      59
r2          =    0.9176
r02         =    0.9138
rr02        =    0.9175
(r2-r02)/r2 =    0.0041 should be < 0.1
(r2-rr02)/r2=    0.0002 should be < 0.1
k           =    0.9498 should be 0.85 <  k < 1.15
kk          =    1.0321 should be 0.85 < kk < 1.15
R*m2(test)  =    0.8612 should be > 0.5

Average Rm2 = 0.8836 should be larger 0.5
Delta Rm2 = 0.0447 should be lower 0.2

IIC                  =   0.8054
RMSE                 =   0.4387
MAE                  =   0.3378
CCC                  =   0.9541
Y-randomization test =   0.0170
q2(validation)       =   0.9109

The number of active (not blocked) attributes      =398

Set:          CAS  :SMILES                                                                                                                                                                       :  DCW       :  Expr      :  Calc      : Expr-Calc  :DefectSMILES: Applicability 
*:             1*:ClC1C(O)[C@@](OC1CCl)(OC1OC(CO)C(O)C(O)C1O)CCl                                                                                                                               :    25.43605:      4.0000:      4.5109:     -0.5109:      2.2430:    YES   
*:              2:ClC1C(O)[C@@](OC1CO)(OC1OC(CO)C(O)C(O)C1O)CCl                                                                                                                                :    22.28648:      3.4800:      4.1833:     -0.7033:      1.2309:    YES   
*:            14*:ClC1C(O)C(O)C(OC1CO)O[C@@]1(OC(CO)C(O)C1O)CCl                                                                                                                                :    21.77009:      4.0800:      4.1295:     -0.0495:      0.1683:    YES   
*:             15:ClC1C(O)C(O)C(OC1CO)O[C@@]1(OC(CCl)C(Cl)C1O)CO                                                                                                                               :    29.82225:      4.2000:      4.9672:     -0.7672:      0.2250:    YES   
*:             25:OC(C(O)C(=O)CO)C(O)CO                                                                                                                                                        :     0.05368:      1.9600:      1.8703:      0.0897:      0.0203:    YES   
*:             30:O1[C@@H](OC2CC[C@]3([C@@H](CC[C@]4([C@@H]3CC=C3[C@@H]5C[C@](CC[C@]5(CC[C@@]34C)C)(C(O)=O)C)C)C2(C)C)C=O)C(O[C@@H]2OC(C(O)=O)C(O)C(O)C2O)C(O)C(O)C1C(O)=O                     :    21.04595:      4.0000:      4.0542:     -0.0542:      4.1521:    YES   
*:             32:O1C(C(O)=O)C(O)C(O)C(OC2OC(C(O)=O)C(O)C(O)C2O)C1OC1CC[C@]2(C(CC[C@@]3(C2CC=C2C4C[C@@](CC[C@@]4(CC[C@@]23C)C)(C(O)=O)C)C)C1(C)C)CO                                            :    28.09258:      4.0000:      4.7873:     -0.7873:      1.6546:    YES   
*:            36*:O1C(COC2OCC(O)C(O)C2O)C(O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC1CC[C@]2(C(CC[C@@]3(C2CC=C2C4[C@@]5(CC(OC5=O)C(C4)(C)C)C(O)C[C@@]23C)C)C1(C)C)C                                     :    22.45106:      4.7800:      4.2004:      0.5796:      4.6346:    YES   
*:             37:OC(C(O)CO)C(O)C=O                                                                                                                                                            :    -0.16213:      1.8400:      1.8479:     -0.0079:      0.0253:    YES   
*:             42:O(C(=O)C1CCC1)CC(NC(=O)C(N)CC(O)=O)C(C)C                                                                                                                                     :    -0.67321:      1.0600:      1.7947:     -0.7347:      0.0773:    YES   
*:             44:O(C(=O)C)CC(NC(=O)C(N)CC(O)=O)C(OC)=O                                                                                                                                        :    -5.12004:      0.9100:      1.3321:     -0.4221:      0.0328:    YES   
*:             46:O(C(=O)CCC)CC(NC(=O)C(N)CC(O)=O)C(OC)=O                                                                                                                                      :    -5.52954:      1.4300:      1.2895:      0.1405:      0.0361:    YES   
*:             47:O(C(=O)C(C)C)CC(NC(=O)C(N)CC(O)=O)C(OC)=O                                                                                                                                    :    -5.06991:      1.6500:      1.3373:      0.3127:      0.0351:    YES   
*:             49:O(C(=O)CC(NC(=O)C(N)CC(O)=O)C)CC                                                                                                                                             :    -5.94050:      1.1600:      1.2467:     -0.0867:      0.0298:    YES   
*:            51*:OC(=O)CC(N)C(=O)NC(CCC(C)C)C                                                                                                                                                 :    -3.16231:      1.8500:      1.5357:      0.3143:      0.0342:    YES   
*:             60:O(C(=O)C(NC(=O)C(N)CC(O)=O)CC)C                                                                                                                                              :    -5.59887:      1.0400:      1.2823:     -0.2423:      0.0288:    YES   
*:             62:O(C(=O)C(NC(=O)C(N)CC(O)=O)CO)CC                                                                                                                                             :    -4.56523:      1.9200:      1.3898:      0.5302:      0.0286:    YES   
*:             66:O(C(=O)C(NC(=O)C(N)CC(O)=O)CO)C1CCCCC1                                                                                                                                       :     0.11696:      1.7200:      1.8769:     -0.1569:      0.0586:    YES   
*:             73:O(C(=O)C(NC(=O)C(N)CC(O)=O)C(O)C)C1CCCCC1                                                                                                                                    :    -1.64825:      1.4400:      1.6933:     -0.2533:      0.0603:    YES   
*:            74*:O(C(=O)C(NC(=O)C(N)CC(O)=O)C(O)C)C                                                                                                                                           :    -5.98882:      0.7100:      1.2417:     -0.5317:      0.0293:    YES   
*:             76:O(C(=O)C(NC(=O)C(N)CC(O)=O)C(O)C)CCC                                                                                                                                         :    -6.02789:      1.5100:      1.2376:      0.2724:      0.0324:    YES   
*:             77:O(C(C)C)C(=O)C(NC(=O)C(N)CC(O)=O)C(O)C                                                                                                                                       :    -5.93869:      0.9100:      1.2469:     -0.3369:      0.0316:    YES   
*:             79:O(C(=O)C(NC(=O)C(N)CC(O)=O)C(O)C)CC(C)C                                                                                                                                      :    -6.65075:      1.3600:      1.1728:      0.1872:      0.0328:    YES   
*:             82:O(C(=O)C(NC(=O)C(N)CC(O)=O)CC)CCC                                                                                                                                            :    -5.63795:      1.8600:      1.2782:      0.5818:      0.0319:    YES   
*:             84:O(C(=O)C(NC(=O)C(N)CC(O)=O)C)C                                                                                                                                               :    -4.88681:      1.2000:      1.3563:     -0.1563:      0.0277:    YES   
*:             89:O(C(=O)C(NC(=O)C(N)CC(O)=O)C)CCCC                                                                                                                                            :    -4.62333:      0.9000:      1.3838:     -0.4838:      0.0329:    YES   
*:             94:O(C(=O)C(NC(=O)C(N)CC(O)=O)CCCC)C                                                                                                                                            :    -4.99376:      1.4900:      1.3452:      0.1448:      0.0331:    YES   
*:            98*:O(C(=O)C(NC(=O)C(N)CC(O)=O)C(O)CCC)C                                                                                                                                         :    -6.39833:      1.1600:      1.1991:     -0.0391:      0.0326:    YES   
*:            102:S(CC(NC(=O)C(N)CC(O)=O)C(OC)=O)CCC                                                                                                                                           :    -1.27521:      2.1100:      1.7321:      0.3779:      3.0354:    YES   
*:           103*:S(C(C)C)CC(NC(=O)C(N)CC(O)=O)C(OC)=O                                                                                                                                         :    -1.34685:      2.2300:      1.7246:      0.5054:      3.0351:    YES   
*:           108*:O(C(=O)C)CC(NC(=O)C(N)CC(O)=O)C                                                                                                                                              :    -5.59887:      1.6100:      1.2823:      0.3277:      0.0288:    YES   
*:            123:O(C(=O)C1CCC1C)CC(NC(=O)C(N)CC(O)=O)C                                                                                                                                        :     1.98213:      2.1300:      2.0709:      0.0591:      0.0649:    YES   
*:            124:O(C(=O)C1CCCC1)CC(NC(=O)C(N)CC(O)=O)C                                                                                                                                        :    -0.42078:      1.7000:      1.8210:     -0.1210:      0.0771:    YES   
*:            129:O(C(=O)CCC)CC(NC(=O)C(N)CC(O)=O)CO                                                                                                                                           :    -5.91011:      0.5800:      1.2499:     -0.6699:      0.0325:    YES   
*:            131:O(C(=O)CC(C)C)CC(NC(=O)C(N)CC(O)=O)CO                                                                                                                                        :    -6.16253:      1.3000:      1.2236:      0.0764:      0.0328:    YES   
*:            132:O(C(=O)C(CC)C)CC(NC(=O)C(N)CC(O)=O)CO                                                                                                                                        :    -6.16253:      1.2100:      1.2236:     -0.0136:      0.0328:    YES   
*:           139*:O1C(COC(=O)C)C(O)C(O)C1OC1CC[C@]2(C(CC[C@@]3(C2CC(OC2OC(C)C(O)C(O)C2O)C2[C@@]3(CCC2[C@@]2(OC(CC2)C(O)(C)C)C)C)C)C1(C)C)C                                                     :    25.22685:      4.3000:      4.4892:     -0.1892:      1.5899:    YES   
*:            143:OC(C(O)C(=O)CO)C(O)CO                                                                                                                                                        :     0.05368:      2.1600:      1.8703:      0.2897:      0.0203:    YES   
*:            144:OC(C(O)C(O)C)C(O)C=O                                                                                                                                                         :    -1.92735:      1.8400:      1.6642:      0.1758:      0.0270:    YES   
*:           154*:O1C(CO)C(O)C(O)C(O)C1OCC(O)C(O)C(O)C(=O)CO                                                                                                                                   :    -2.31416:      1.6800:      1.6240:      0.0560:      0.0554:    YES   
*:            155:O1CC(Cc2c1cccc2)c1cc(O)c(OC)cc1                                                                                                                                              :    28.14927:      4.3000:      4.7932:     -0.4932:      0.1534:    YES   
*:            158:S1c2c(SCC1c1cc(O)c(OC)cc1)cccc2                                                                                                                                              :    27.33460:      4.6500:      4.7084:     -0.0584:      4.1524:    YES   
*:            162:S1(=O)(=O)CC(Oc2c1cccc2)c1cc(O)c(OC)cc1                                                                                                                                      :    30.87736:      3.7000:      5.0770:     -1.3770:      2.1650:    YES   
*:           164*:S1CC(Oc2c1cc(O)cc2)c1cc(O)c(OC)cc1                                                                                                                                           :    25.44321:      4.7000:      4.5117:      0.1883:      1.1466:    YES   
*:           174*:O1c2c(OCC1c1cc(O)c(OC)cc1)cccc2                                                                                                                                              :    21.09296:      4.6500:      4.0591:      0.5909:      0.1491:    YES   
*:            175:S1Cc2c(OC1c1cc(O)c(OC)cc1)cccc2                                                                                                                                              :    30.69192:      4.7000:      5.0577:     -0.3577:      1.1545:    YES   
*:           176*:S1CC(Oc2c1cccc2)c1cc(O)c(OC)cc1                                                                                                                                              :    28.43249:      4.4000:      4.8227:     -0.4227:      1.1370:    YES   
*:            177:S1c2c(OCC1c1cc(O)c(OC)cc1)cccc2                                                                                                                                              :    24.90662:      5.3000:      4.4558:      0.8442:      0.1508:    YES   
*:           178*:O1C(CO)C(O)C(O)C(O)C1O[C@@H](C(O)C(O)CO)C(O)CO                                                                                                                               :    -2.38343:      1.5400:      1.6168:     -0.0768:      0.1556:    YES   
*:            185:OC(C(O)C(O)CO)C(O)CO                                                                                                                                                         :    -1.56612:      1.7000:      1.7018:     -0.0018:      0.0128:    YES   
*:            187:O1C(CO)C(O)C(O)C(O)C1OC(C(O)(C)C)CCC(C)[C@H]1CC[C@]2([C@@H]3CC=C4[C@H](CCC(O[C@H]5OC(CO)C(O)C(O)C5O)C4(C)C)[C@]3(C)C(O)C[C@@]12C)C                                           :    27.51467:      3.9200:      4.7272:     -0.8072:      1.7921:    YES   
*:           190*:O1C(CO)C(O)C(O)C(OC2OC(C)C(O)C(O)C2O)C1Oc1cc(O)c(C(=O)CCc2ccc(O)cc2)c(O)c1                                                                                                   :    22.31992:      4.0000:      4.1867:     -0.1867:      0.2458:    YES   
*:            191:O1C(CO)C(O)C(O)C(O[C@H]2OC(C)C(O)C(O)C2O)C1Oc1cc(O)c(C(=O)CCc2cc(O)c(O)cc2)c(O)c1                                                                                            :    25.77757:      4.0000:      4.5465:     -0.5465:      0.3020:    YES   
*:           198*:O1c2c(C(=O)CC1c1cc(O)c(OC)cc1)c(O)ccc2                                                                                                                                       :    21.75423:      4.5400:      4.1279:      0.4121:      0.1789:    YES   
*:           214*:O1C(CO)C(O)C(O)C(O)C1OC(=O)[C@]1([C@@H]2CC[C@@]34[C@@H](CC[C@@](O[C@H]5OC(CO)C(O)C(O[C@H]6OC(CO)C(O)C(O)C6O)C5O[C@H]5OCC(O)C(O)C5O)(C3)C(C4)=C)[C@@]2(CCC1)C)                :    27.07088:      4.0500:      4.6810:     -0.6310:      5.2053:    YES   
*:            217:O1C(CO)C(O)C(O)C(O)C1OC(=O)[C@@]1([C@@H]2CC[C@]34[C@@H](CC[C@@](O[C@@H]5OC(CO)C(O)C(O)C5O)(C3)C(C4)=C)[C@@]2(CCC1)C)C                                                        :    23.74128:      4.0600:      4.3346:     -0.2746:      3.9897:    YES   
*:            221:OC(C(O)C(O)CO)C(O)CO                                                                                                                                                         :    -1.56612:      1.7600:      1.7018:      0.0582:      0.0128:    YES   
*:            222:OC(C(O)C(=O)CO)C(O)CO                                                                                                                                                        :     0.05368:      1.7800:      1.8703:     -0.0903:      0.0203:    YES   
*:            237:OC(C(O)CO)C(O)CO                                                                                                                                                             :    -0.46411:      1.9900:      1.8164:      0.1736:      0.0112:    YES   

The number of outliers is 0
$$$
