This file contains prediction for the invisible validation set

Data taken from file #ValidationSet.txt

The average of DefectSMILES =     3.11609
Substance falls into domain of applicability if DefectSMILES <      6.23219

Rm2(x,y) calculation for validation set from input file
n           =      40
r2          =    0.5526
r02         =    0.1362
rr02        =    0.5520
(r2-r02)/r2 =    0.7536 should be < 0.1
(r2-rr02)/r2=    0.0010 should be < 0.1
k           =    1.0017 should be 0.85 <  k < 1.15
kk          =    0.9979 should be 0.85 < kk < 1.15
Rm2(test)   =    0.1960 should be > 0.5


Rm2(y,x) calculation for validation set from input file
n           =      40
r2          =    0.5526
r02         =    0.5520
rr02        =    0.1362
(r2-r02)/r2 =    0.0010 should be < 0.1
(r2-rr02)/r2=    0.7536 should be < 0.1
k           =    0.9979 should be 0.85 <  k < 1.15
kk          =    1.0017 should be 0.85 < kk < 1.15
R*m2(test)  =    0.5396 should be > 0.5

Average Rm2 = 0.3678 should be larger 0.5
Delta Rm2 = 0.3436 should be lower 0.2

IIC(validation)             =   0.6509
CII(validation)             =   0.7903
RMSE(validation)            =   0.0729
MAE(validation)             =   0.0620
CCC(validation)             =   0.6976
Y-randomization(validation) =   0.0279
q2(validation)              =   0.5016
CCCP                        =   0.3312

The number of active (not blocked) attributes      =780

Set:        CAS  :SMILES                                                                      :  DCW       :  Expr      :  Calc      : Expr-Calc  :DefectSMILES: Applicability 
*:             17:[INM][Gold][Activ][Other][AH][Rod][S1,42][Z-28,9][A110]                     :      1.2290:      3.4950:      3.4273:      0.0677:      1.0138:    YES   
*:             36:[INM][Gold][Passi][Sarco][XH][Spher][S1,89][Z-28,0][A561]                  :      1.0383:      3.3700:      3.4093:     -0.0393:      2.0109:    YES   
*:             48:[INM][Gold][Passi][Sarco][AH][Other][S1,67][Z1,19][A431]                   :      0.6956:      3.4660:      3.3769:      0.0891:      2.0168:    YES   
*:             53:[INM][Gold][Activ][Sarco][AO][Other][S2,47][Z-8,85][A373]                  :      1.0516:      3.4890:      3.4106:      0.0784:      0.0138:    YES   
*:             56:[INM][Gold][Activ][Sarco][XO][Other][S1,43][Z-37,4][A17]                   :      1.7568:      3.5820:      3.4772:      0.1048:      2.0176:    YES   
*:             58:[INM][Gold][Passi][Cervi][AH][Spher][S1,8][Z12,06][A1023]                  :      0.6472:      3.3180:      3.3724:     -0.0544:      1.0121:    YES   
*:             76:[INM][Iron][Passi][Brain][AH][Spher][S1,04][Z1,57][A1364]                 :     -0.0927:      3.2670:      3.3025:     -0.0355:      1.0173:    YES   
*:             91:[INM][Iron][Activ][Sarco][AH][Rod][S2,05][Z14,2][A893]                    :      2.0593:      3.4260:      3.5057:     -0.0797:      1.0186:    YES   
*:             93:[INM][Iron][Passi][Brain][AO][Plate][S1,49][Z-22,1][A1165]                :     -0.2077:      3.2850:      3.2916:     -0.0066:      1.0155:    YES   
*:            101:[INM][Iron][Passi][Skin][AO][Plate][S1,61][Z-36,5][A459]                  :     -0.9201:      3.1560:      3.2244:     -0.0684:      2.0187:    YES   
*:            103:[INM][Silic][Activ][Prost][AO][Rod][S1,35][Z-28,3][A898]                   :      2.1284:      3.5200:      3.5123:      0.0077:      1.0066:    YES   
*:            106:[INM][Silic][Passi][Brain][AO][Other][S2,14][Z-24,5][A39]                  :      0.1617:      3.3790:      3.3265:      0.0525:      2.0120:    YES   
*:            110:[INM][Silic][Activ][Prost][AO][Rod][S1,05][Z-29,7][A1338]                  :      2.1284:      3.5220:      3.5123:      0.0097:      1.0066:    YES   
*:            112:[INM][Silic][Passi][Gliom][XO][Plate][S1,11][Z-10,2][A171]                 :      0.8567:      3.3230:      3.3922:     -0.0692:      1.0139:    YES   
*:            124:[INM][Silic][Activ][Liver][AO][Spher][S0,88][Z-24,9][A1001]                :      1.5664:      3.4640:      3.4592:      0.0048:      2.0086:    YES   
*:            132:[INM][Silic][Passi][Breas][AH][Spher][S1,79][Z13,07][A1003]                :      0.3750:      3.3590:      3.3467:      0.0123:      1.0142:    YES   
*:            151:[INM][Silic][Activ][Gliom][XO][Plate][S2,46][Z-16,7][A899]                 :      1.4289:      3.4900:      3.4462:      0.0438:      3.0139:    YES   
*:            156:[INM][Silic][Passi][Sarco][AH][Other][S2,17][Z-0,09][A535]                 :      1.0261:      3.3260:      3.4082:     -0.0822:      1.0162:    YES   
*:            166:[INM][Silic][Passi][Brain][AO][Other][S2,08][Z14,5][A67]                    :      0.1617:      3.4000:      3.3265:      0.0735:      1.0120:    YES   
*:            182:[INM][Silic][Passi][Ovary][AO][Plate][S1,82][Z14,96][A1189]                :      0.4702:      3.1970:      3.3557:     -0.1587:      1.0083:    YES   
*:            192:[INM][Silic][Activ][Liver][AH][Spher][S2,02][Z25,84][A82]                   :      1.7825:      3.3840:      3.4796:     -0.0956:      1.0116:    YES   
*:            194:[INM][Silic][Activ][Breas][AO][Plate][S2,35][Z3,32][A362]                  :      0.8322:      3.4320:      3.3899:      0.0421:      1.0125:    YES   
*:            212:[INM][Silic][Activ][Gliom][XH][Rod][S2,25][Z19,16][A276]                   :      1.9401:      3.6290:      3.4945:      0.1345:      1.0116:    YES   
*:            221:[INM][Silic][Passi][Breas][AH][Spher][S1,24][Z-28,9][A1061]                :      0.3750:      3.2470:      3.3467:     -0.0997:      1.0142:    YES   
*:            249:[INM][Silic][Passi][Skin][AH][Rod][S0,8][Z-1,64][A227]                     :      0.7696:      3.3340:      3.3839:     -0.0499:      1.0129:    YES   
*:            253:[INM][Silic][Activ][Liver][AO][Spher][S1,44][Z-7,68][A274]                 :      1.5664:      3.4960:      3.4592:      0.0368:      2.0086:    YES   
*:            254:[INM][Silic][Passi][Skin][AH][Spher][S0,81][Z22,93][A101]                  :     -0.1619:      3.1940:      3.2960:     -0.1020:      1.0128:    YES   
*:            260:[INM][Silic][Activ][Sarco][AH][Rod][S1,82][Z-12,9][A159]                   :      2.7026:      3.4390:      3.5665:     -0.1275:      2.0109:    YES   
*:            270:[ONM][Dendr][Passi][Prost][AO][Spher][S1,36][Z-12,7][A272]                 :      1.2505:      3.4070:      3.4294:     -0.0224:      1.0104:    YES   
*:            294:[ONM][Dendr][Passi][Breas][XH][Plate][S1,08][Z-27,0][A1002]                :      1.2719:      3.5020:      3.4314:      0.0706:      1.0189:    YES   
*:            306:[ONM][Dendr][Passi][Gliom][AO][Other][S1,5][Z-40,2][A272]                  :      0.5035:      3.4320:      3.3588:      0.0732:      2.0182:    YES   
*:            314:[ONM][Dendr][Passi][Sarco][AO][Spher][S0,87][Z2,03][A1137]                 :      1.6086:      3.3710:      3.4632:     -0.0922:      1.0116:    YES   
*:            317:[ONM][Dendr][Passi][Liver][XO][Spher][S1][Z23,29][A984]                    :      2.3251:      3.4470:      3.5309:     -0.0839:      1.0162:    YES   
*:            334:[ONM][Lipos][Passi][Gliom][AO][Spher][S1,53][Z6,37][A144]                  :      0.1159:      3.2980:      3.3222:     -0.0242:      1.0116:    YES   
*:            341:[ONM][Polym][Activ][Brain][AH][Spher][S0,9][Z7,51][A1038]                  :      1.1920:      3.3820:      3.4238:     -0.0418:      1.0117:    YES   
*:            343:[ONM][Polym][Activ][Prost][AO][Plate][S1,86][Z-18,3][A68]                   :      1.3673:      3.5030:      3.4404:      0.0626:      1.0098:    YES   
*:            344:[ONM][Polym][Passi][Sarco][XO][Rod][S1,97][Z8,27][A139]                     :      2.6887:      3.5400:      3.5652:     -0.0252:      1.0136:    YES   
*:            350:[ONM][Polym][Activ][Prost][AO][Plate][S2,43][Z7,29][A366]                  :      1.3673:      3.5340:      3.4404:      0.0936:      0.0098:    YES   
*:            355:[ONM][Polym][Activ][Breas][AO][Plate][S2,49][Z-19,6][A1262]                :      0.9015:      3.3710:      3.3964:     -0.0254:      1.0145:    YES   
*:            356:[ONM][Polym][Activ][Skin][AO][Plate][S1,13][Z10,12][A123]                   :      0.3646:      3.3840:      3.3457:      0.0383:      1.0132:    YES   

The number of outliers is 0
