This file contains prediction for the invisible validation set

Optimization based on the traditional correlation coefficient (r2)

Data taken from file #ValidationSet.txt

The average of DefectSMILES =     1.41516
Substance falls into domain of applicability if DefectSMILES <      2.83033

Set:          CAS  :SMILES                                                                      :  DCW       :  Expr      :  Calc      : Expr-Calc  :DefectSMILES: Applicability 
*:              1:Cl^O=C(O)C2=CN(c1nc(c(F)cc1C2=O)N3CCC(N)C3)c4ccccc4                         :    59.05429:     -0.8140:     -1.3625:      0.5485:      0.1346:    YES   
*:             11:Cl^NC1CCN(C1)c2nc3N(C=C(C(=O)c3cc2F)C(=O)O)c4nc(C)cs4                       :    69.01100:      0.8830:     -0.2148:      1.0978:      0.0807:    YES   
*:             30:Cl^N[C@H]1CCN(C1)c2nc3N(C=C(C(=O)c3cc2F)C(=O)O)c4nccs4                      :    74.13733:      1.1270:      0.3761:      0.7509:      0.1081:    YES   
*:             39:Cl^CN[C@H]1CN(C[C@@H]1OC)c2nc3N(C=C(C(=O)c3cc2F)C(=O)O)c4nccs4              :    78.55899:      1.3670:      0.8858:      0.4812:      0.1290:    YES   
*:             47:Cl^NCC1=CCN(C1)c2nc3N(C=C(C(=O)c3cc2F)C(=O)O)c4nccs4                        :    70.06301:      0.6640:     -0.0935:      0.7575:      0.0805:    YES   
*:             59:Cl^NC1CCN(C1)c2nc3N(C=C(C(=O)c3cc2Cl)C(=O)O)c4nccs4                         :    71.58099:      0.2370:      0.0814:      0.1556:      0.0711:    YES   
*:             60:Cl^NC1CCN(C1)c3cc(Cl)c4C(=O)C(=CN(c2nccs2)c4n3)C(=O)O                       :    78.96446:      0.9030:      0.9325:     -0.0295:      0.1152:    YES   
*:             65:Cl^CC1(NC)CCN(C1)c3ccc4C(=O)C(=CN(c2nccs2)c4n3)C(=O)O                       :    83.32098:      1.3310:      1.4347:     -0.1037:      0.1081:    YES   
*:             70:Cl^C[C@H]1[C@H](N)CCN1c3ccc4C(=O)C(=CN(c2nccs2)c4n3)C(=O)O                  :    76.74481:      0.5970:      0.6767:     -0.0797:      0.1294:    YES   
*:             71:Cl^C[C@H]1CN(C[C@]1(C)N)c3ccc4C(=O)C(=CN(c2nccs2)c4n3)C(=O)O                :    82.24295:      1.2850:      1.3105:     -0.0255:      0.1171:    YES   
*:             74:Cl^CN[C@H]1CN(C[C@H]1OC)c3ccc4C(=O)C(=CN(c2nccs2)c4n3)C(=O)O                :    77.36264:      1.7280:      0.7479:      0.9801:      0.1411:    YES   
*:             75:Cl^CN[C@@H]1CN(C[C@H]1OC)c3ccc4C(=O)C(=CN(c2nccs2)c4n3)C(=O)O               :    79.92823:      1.2820:      1.0436:      0.2384:      0.1367:    YES   
*:             77:Cl^CN[C@H]1CN(C[C@@H]1SC)c3ccc4C(=O)C(=CN(c2nccs2)c4n3)C(=O)O               :    76.67319:      1.3200:      0.6684:      0.6516:      0.1487:    YES   
*:             79:Cl^O=C(O)C2=CN(c1nccs1)c3nc(ccc3C2=O)N4CCCC4                                :    71.11087:      0.7150:      0.0272:      0.6878:      0.1359:    YES   
*:             80:Cl^O=C(O)C2=CN(c1nccs1)c3nc(ccc3C2=O)N4CCNCC4                               :    66.41592:      0.7970:     -0.5139:      1.3109:      0.1355:    YES   
*:             89:Cl^O=C(O)C2=CN(c1nccs1)c3nc(C#C)ccc3C2=O                                    :    55.93765:     -0.8890:     -1.7218:      0.8328:      0.0876:    YES   
*:             94:NC1CCN(C1)c2nc3N(C=C(C=O)C(=O)c3cc2F)c4nccs4                                :    73.50311:      1.2290:      0.3030:      0.9260:      0.0627:    YES   

The number of outliers is 0

Rm2(x,y) calculation for validation set from input file
n           =      17
r2          =    0.7417
r02         =    0.5461
rr02        =    0.0385
(r2-r02)/r2 =    0.2637 should be < 0.1
(r2-rr02)/r2=    0.9481 should be < 0.1
k           =    0.6350 should be 0.85 <  k < 1.15
kk          =    0.9261 should be 0.85 < kk < 1.15
Rm2(test)   =    0.4137 should be > 0.5


Rm2(y,x) calculation for validation set from input file
n           =      17
r2          =    0.7417
r02         =    0.0385
rr02        =    0.5461
(r2-r02)/r2 =    0.9481 should be < 0.1
(r2-rr02)/r2=    0.2637 should be < 0.1
k           =    0.9261 should be 0.85 <  k < 1.15
kk          =    0.6350 should be 0.85 < kk < 1.15
R*m2(test)  =    0.1197 should be > 0.5

Average Rm2 = 0.2667 should be larger 0.5
Delta Rm2 = 0.2940 should be lower 0.2

IIC                  =   0.0708
RMSE                 =   0.7116
MAE                  =   0.5681
Y-randomization test =   0.0637
q2(validation)       =   0.6580

The number of active (not blocked) attributes      =110

