This file contains experimental and calculated values of the endpoint for visible sets


Hydrogen suppressed graph (HSG) is used in the model
SMILES is used in the model
Data from SMILES-file (#TrainingSet.txt)
Threshold=1
The number of active SMILES attributes (ASA) =102



IMPORTANT: In the case of classic scheme W%=N101/Nall, otherwise W%=N111/Nall
Percent of ASA with presence in all sets (W%) =72

Split Quality (TRN,TST) = 24,4129

Intercept (c0) and slope (c1) calculated for each set individually:
Training set   : c0=  -8.33880 c1=   0.16441
InvTraining set: c0=  -7.95694 c1=   0.16111
Calibration set: c0=  -8.75681 c1=   0.16779

Slope and intesept calculated with subtraining set give the model:

Endpoint =  -8.3388007 ( 0.0811694) +    0.1644055 ( 0.0016305) * DCW(1,25)

Statistical characteristics of the model:

N is the number of compounds in the set;
R is correlation coefficient;
Q is cross-validated correlation coefficient;
s is standard error of estimation;
MAE is mean absolute error;
F is Fischer F-ratio
Blk is the number of SMILES attributes in given SMILES, which are blocked
All is the number of all SMILES attributes in given SMILES string

Y-randomization: 1000 permutations for each average
The randomized correlation coefficients are not constants,
but they have some range, as rule, about 0.03. 

                                 : Train  :InvTrain: Calib 
                                 :      33:      33:      15
                                 :  0.8941:  0.8792:  0.7624
                                1:  0.0178:  0.0661:  0.1235
                                2:  0.0419:  0.0045:  0.1606
                                3:  0.0005:  0.0006:  0.2000
                                4:  0.0059:  0.0343:  0.0029
                                5:  0.0004:  0.1374:  0.0153
                                6:  0.0000:  0.0236:  0.0113
                                7:  0.0498:  0.0038:  0.0073
                                8:  0.0033:  0.0053:  0.0898
                                9:  0.0187:  0.0000:  0.0074
                               10:  0.0010:  0.0005:  0.0000
Rr2, i.e. average randomized R   :  0.0139:  0.0276:  0.0618
   CRp2=R*sqrt(R2-Rr2) [1]       :  0.8871:  0.8653:  0.7308:

 CRp2 should be greater 0.5 [1]

REFERENCE for Y-scrambling
[1] P.K. Ojha, K. Roy, Comparative QSARs for antimalarial endochins:
    Importance of descriptor-thinning and noise reduction prior to
     feature selection, Chemometr. Intell. Lab. 109 (2011) 146-161

External validation characteristics for the model taken from
REFERNCES
[1] Golbraikh A., Tropsha A. J.Mol.Graph.Model. 20(2002)269; // R02, k,kk
[2] Roy P.P., Roy K. Chem. Biol. Drug Des. 73(2009) 442; // Rm2
[3] PK Ojha,I Mitra, RN Das,K Roy,Chemometr Intell Lab 107(2011)194-205
    // Average of Rm2 and absolute difference Rm2(x,y)-Rm2(y,x)
    // x,y are experimental and predicted values of endpoint

The range of endpoint:
Min= -3.3 Max=  4.0 Middle=  0.3

n           =      15
r2          =    0.7624
r02         =    0.7617
rr02        =    0.7460
(r2-r02)/r2 =    0.0009 should be < 0.1 [1]
(r2-rr02)/r2=    0.0215 should be < 0.1 [1]
k           =    0.7374 should be 0.85 <  k < 1.15 [1]
kk          =    1.0739 should be 0.85 < kk < 1.15 [1]
Rm2(test)   =    0.7424 should be > 0.5 [2]

n           =      15
r2          =    0.7624
r02         =    0.7460
rr02        =    0.7617
(r2-r02)/r2 =    0.0215 should be < 0.1 [1]
(r2-rr02)/r2=    0.0009 should be < 0.1 [1]
k           =    1.0739 should be 0.85 <  k < 1.15 [1]
kk          =    0.7374 should be 0.85 < kk < 1.15 [1]
R*m2(test)  =    0.6648 should be > 0.5 [2]

Average Rm2 = 0.7036 should be larger 0.5 [3]
Delta Rm2 = 0.0776 should be lower 0.2 [3]

        :  n :  R2   :  Q2   :     s  :    MAE :  F     
Training:  33: 0.8941: 0.8818:   0.605:   0.440:      262
InvTrain:  33: 0.8792: 0.8633:   0.709:   0.564:      226
Calib   :  15: 0.7624: 0.6832:   0.946:   0.706:       42

Training set is indicated by    +;
Invisisble training set is indicated by -;
Calibration set is indicated by #

C l a s s i c a l   s c h e m e :
    Training set - Calibration set
B a l a n c e   o f   c o r r e l a t i o n s :
    Training set - invisible Training set - Calibration set

 :SMILES                                            :         DCW:        Expr:        Calc:   Expr-Calc:Blk/All: ID 
+:CCOc1ccc(N)cc1                                    :    33.88589:     -2.3000:     -2.7678:      0.4678:  0/ 52: 156-43-4
+:Nc2cccc3Cc1ccccc1c23                              :    56.97360:      1.1300:      1.0280:      0.1020:  0/ 72: 7083-63-8
+:Nc1cccc2cccnc12                                   :    39.23400:     -1.1400:     -1.8885:      0.7485:  0/ 56: 578-66-5
+:Nc1cc(ccc1)c2cc(ccc2)[N+]([O-])=O                 :    52.94755:     -0.5500:      0.3661:     -0.9161:  0/102: 31835-64-0
+:Cc1cc(C)c(N)cc1C                                  :    39.60672:     -1.3200:     -1.8272:      0.5072:  0/ 56: 137-17-7
+:Nc1ccc(cc1Cl)c2ccc(N)c(Cl)c2                      :    59.42698:      0.8100:      1.4313:     -0.6213:  0/ 88: 91-94-1
+:Nc2ccccc2c1ccc(cc1)[N+]([O-])=O                   :    46.01553:     -0.6200:     -0.7736:      0.1536:  0/ 98: 6272-52-2
+:Nc1ccc(C)cc1OC                                    :    36.08155:     -1.9600:     -2.4068:      0.4468:  0/ 52: 16452-01-0
+:Nc1ccc(cc1O)[N+]([O-])=O                          :    36.20148:     -2.5200:     -2.3871:     -0.1329:  0/ 74: 121-88-0
+:Oc1ccc2c3ccc(N)cc3Cc2c1                           :    55.41753:      0.4100:      0.7721:     -0.3621:  0/ 80: 1953-38-4
+:Nc1ccc2nc3ccccc3nc2c1                             :    59.63077:      0.5500:      1.4648:     -0.9148:  0/ 76: 2876-23-5
+:CC(C)c1ccc(N)cc1N                                 :    34.83580:     -3.0000:     -2.6116:     -0.3884:  0/ 60: 00-00-01
+:Cc1cc(ccc1N)c2ccc(N)c(C)c2                        :    50.19182:      0.0100:     -0.0870:      0.0970:  0/ 88: 119-93-7
+:Nc2ccc(CCc1ccc(N)cc1)cc2                          :    46.44693:     -2.1500:     -0.7027:     -1.4473:  0/ 84: 621-95-4
+:Nc1cc2ccc3ccccc3c2cc1                             :    64.79486:      2.4600:      2.3138:      0.1462:  0/ 76: 3366-65-2
+:Fc1ccc(N)cc1                                      :    31.79974:     -3.3200:     -3.1107:     -0.2093:  0/ 44: 371-40-4
+:Nc2cc3ccccc3c1ccccc12                             :    62.04832:      2.9800:      1.8623:      1.1177:  0/ 76: 947-73-9
+:Nc1cc2ccc3cccc4ccc(c1)c2c34                       :    68.96392:      3.5000:      2.9992:      0.5008:  0/ 92: 1732-23-6
+:Nc2ccccc2c1ccc(N)cc1                              :    43.20819:     -0.9200:     -1.2351:      0.3151:  0/ 72: 492-17-1
+:Nc1c(cc(cc1Br)[N+]([O-])=O)[N+]([O-])=O           :    47.25476:     -0.5400:     -0.5699:      0.0299:  0/108: 1817-73-8
+:Nc1ccc(cc1)Oc2ccc(N)cc2                           :    44.21073:     -1.1400:     -1.0703:     -0.0697:  0/ 80: 101-80-4
+:Nc2cccc1nc3cccc(N)c3nc12                          :    50.86187:      0.0400:      0.0232:      0.0168:  0/ 84: 102877-14-5
+:Nc3ccc4c2cccc1cccc(c12)c4c3                       :    73.16275:      3.8000:      3.6896:      0.1104:  0/ 92: 5869-25-0
+:Nc1ccc(cc1OC)c2ccc(N)c(OC)c2                      :    52.12527:      0.1500:      0.2309:     -0.0809:  0/ 96: 119-90-4
+:CCc1cc(ccc1N)Cc2ccc(N)c(CC)c2                     :    44.65719:     -0.9900:     -0.9969:      0.0069:  0/100: 19900-65-3
+:Nc1ccc(cc1)c2cc(ccc2)[N+]([O-])=O                 :    52.94755:      1.0200:      0.3661:      0.6539:  0/102: 1141-29-3
+:Nc1ccc(cc1)c2ccc(cc2)[N+]([O-])=O                 :    52.94755:      1.0400:      0.3661:      0.6739:  0/102: 1211-40-1
+:Nc1ccc(Cl)cc1[N+]([O-])=O                         :    36.90553:     -2.2200:     -2.2713:      0.0513:  0/ 74: 89-63-4
+:Nc1cc2ccccc2nc1                                   :    40.00246:     -3.1400:     -1.7622:     -1.3778:  0/ 56: 580-17-6
+:Nc1cc(Cl)ccc1N                                    :    41.01805:     -0.4900:     -1.5952:      1.1052:  0/ 48: 95-83-0
+:Nc2cccc1c3ccccc3nc12                              :    46.60690:     -1.0400:     -0.6764:     -0.3636:  0/ 72: 18992-86-4
+:Nc4ccc1ccc2cccc3ccc4c1c23                         :    61.67485:      1.4300:      1.8009:     -0.3709:  0/ 88: 1606-67-3
+:CC(C)c1cc(ccc1N)Cc2ccc(N)c(c2)C(C)C               :    39.93059:     -1.7700:     -1.7740:      0.0040:  0/116: 19900-66-4
-:Nc1cc(C)ccc1OC                                    :    36.08155:     -2.0500:     -2.4068:      0.3568:  0/ 52: 120-71-8
-:Nc1cccc2ncccc12                                   :    37.25592:     -2.0000:     -2.2137:      0.2137:  0/ 56: 611-34-7
-:Nc2cccc1ccccc12                                   :    39.07149:     -0.6000:     -1.9152:      1.3152:  0/ 56: 134-32-7
-:Nc1ccc2ccccc2c1                                   :    41.81803:     -0.6700:     -1.4637:      0.7937:  0/ 56: 91-59-8
-:Nc1ccc2c3ccc(N)cc3Cc2c1                           :    60.43031:      0.4800:      1.5963:     -1.1163:  0/ 80: 525-64-4
-:Nc4ccc2c1ccccc1c3cccc4c23                         :    69.54523:      3.3100:      3.0948:      0.2152:  0/ 88: 2693-46-1
-:Nc1ccc2c3ccccc3Cc2c1                              :    58.17300:      1.9300:      1.2252:      0.7048:  0/ 72: 153-78-6
-:Nc1ccc(cc1)c2ccccc2                               :    49.55982:     -0.1400:     -0.1909:      0.0509:  0/ 68: 92-67-1
-:Nc3cccc2c3ccc1ccccc12                             :    62.04832:      2.3800:      1.8623:      0.5177:  0/ 76: 4176-53-8
-:Cc1cc(N)c(C)cc1                                   :    37.58023:     -2.4000:     -2.1604:     -0.2396:  0/ 52: 95-78-3
-:Nc1ccc(cc1)c2ccccc2[N+]([O-])=O                   :    47.34676:     -0.9200:     -0.5547:     -0.3653:  1/ 98: 1140-28-9
-:Cc1ccc(O)c(N)c1                                   :    34.49704:     -2.1000:     -2.6673:      0.5673:  0/ 52: 95-84-1
-:Nc1ccc(cc1)Sc2ccc(N)cc2                           :    46.38610:      0.3100:     -0.7127:      1.0227:  5/ 80: 139-65-1
-:Fc1ccc(N)c(F)c1                                   :    36.52094:     -2.7000:     -2.3346:     -0.3654:  2/ 52: 367-25-9
-:Nc2ccccc2c1cc(ccc1)[N+]([O-])=O                   :    46.01553:     -0.8900:     -0.7736:     -0.1164:  0/ 98: 34862-87-8
-:Nc4ccc3cccc2c1ccccc1c4c23                         :    69.54523:      3.3500:      3.0948:      0.2552:  0/ 88: 13177-25-8
-:Clc1cc(N)cc(Cl)c1N                                :    47.62113:     -0.6900:     -0.5096:     -0.1804:  1/ 56: 609-20-1
-:CC(=O)Nc1ccc2c(c1)Cc3cc(N)ccc23                   :    54.63646:      1.1800:      0.6437:      0.5363:  1/102: 6957-50-2
-:Nc1cc2nc3cc(N)ccc3nc2cc1                          :    61.88808:      1.1200:      1.8359:     -0.7159:  0/ 84: 7704-40-7
-:Nc1ccc(OC)cc1C                                    :    35.53051:     -3.0000:     -2.4974:     -0.5026:  0/ 52: 102-50-1
-:Nc2ccc(SSc1ccc(N)cc1)cc2                          :    42.51960:     -1.0300:     -1.3483:      0.3183: 10/ 84: 722-27-0
-:Nc1cc(ccc1)c2ccc(cc2)[N+]([O-])=O                 :    52.94755:      0.6900:      0.3661:      0.3239:  0/102: 53059-29-3
-:Nc1ccc(cc1)C2CCCCC2                               :    40.54847:     -1.2400:     -1.6724:      0.4324:  3/ 68: 6373-50-8
-:[O-][N+](=O)c1ccc2c(c1)Cc3cc(N)ccc23              :    65.75968:      3.0000:      2.4725:      0.5275:  1/110: 1214-32-0
-:Nc2cccc1nc3ccccc3nc12                             :    48.60456:     -0.0100:     -0.3479:      0.3379:  0/ 76: 2876-22-4
-:Fc2cc(Cc1ccc(N)c(F)c1)ccc2N                       :    46.35015:      0.2300:     -0.7186:      0.9486:  3/ 92: 13824-23-2
-:Nc1cc2c3ccccc3Nc2cc1                              :    44.48603:     -0.4800:     -1.0251:      0.5451:  1/ 72: 6377-12-4
-:Nc2ccc3ccc1ccccc1c3c2                             :    69.17387:      3.7700:      3.0338:      0.7362:  0/ 76: 1892-54-2
-:Nc2cccc1cc3ccccc3cc12                             :    62.04832:      1.1800:      1.8623:     -0.6823:  0/ 76: 610-49-1
-:Nc2c3ccccc3cc1ccccc12                             :    62.04832:      0.8700:      1.8623:     -0.9923:  0/ 76: 779-03-3
-:Nc2cccc3Nc1ccccc1c23                              :    43.28663:     -1.4200:     -1.2222:     -0.1978:  1/ 72: 18992-64-8
-:Nc4cc2c(ccc1ccccc12)c3ccccc34                     :    63.67330:      1.8300:      2.1294:     -0.2994:  0/100: 2642-98-0
-:Nc1ccc2nc3cc(N)ccc3nc2c1                          :    61.88808:      3.9700:      1.8359:      2.1341:  0/ 84: 120209-97-4
#:Nc4cccc1c4c2cccc3cccc1c23                         :    69.54523:      2.8800:      3.0948:     -0.2148:  0/ 88: 13177-27-0
#:Nc4cc2cccc1ccc3cccc4c3c12                         :    60.12771:      3.1600:      1.5465:      1.6135:  0/ 88: 17075-03-5
#:Nc1cc2c3ccccc3Cc2cc1                              :    58.17300:      0.8900:      1.2252:     -0.3352:  0/ 72: 6344-66-7
#:Cc1ccc(N)c(C)c1                                   :    37.58023:     -2.2200:     -2.1604:     -0.0596:  0/ 52: 95-68-1
#:O=[N+]([O-])c1cc(ccc1N)[N+]([O-])=O               :    37.39868:     -2.0000:     -2.1903:      0.1903:  1/100: 97-02-9
#:Nc2ccc(Cc1ccc(N)cc1)cc2                           :    46.61136:     -1.6000:     -0.6756:     -0.9244:  0/ 80: 101-77-9
#:Nc1ccc(Cl)cc1                                     :    40.61692:     -2.5200:     -1.6612:     -0.8588:  0/ 44: 106-47-8
#:Nc1cc(ccc1)c2cc(N)ccc2                            :    51.81713:     -1.3000:      0.1802:     -1.4802:  0/ 76: 2050-89-7
#:Nc1cc(ccc1)c2ccccc2[N+]([O-])=O                   :    47.34676:     -1.3000:     -0.5547:     -0.7453:  1/ 98: 96187-18-7
#:Nc1cc(N)ccc1CCCC                                  :    36.96429:     -2.7000:     -2.2617:     -0.4383:  0/ 60: 00-00-02
#:Nc2ccccc2c1ccccc1                                 :    40.95088:     -1.4900:     -1.6063:      0.1163:  0/ 64: 90-41-5
#:FC(F)(F)c1cc(N)ccc1                               :    37.23076:     -0.8000:     -2.2179:      1.4179:  8/ 64: 98-16-8
#:[O-][N+](=O)c1c2ccccc2ccc1N                       :    46.35788:     -1.1700:     -0.7173:     -0.4527:  1/ 86: 606-57-5
#:Nc1ccc(Br)cc1                                     :    44.77205:     -2.7000:     -0.9780:     -1.7220:  0/ 44: 106-40-1
#:Nc1cc(ccc1)c2ccc(N)cc2                            :    51.81713:      0.2000:      0.1802:      0.0198:  0/ 76: 32316-90-8
