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=3
The number of active SMILES attributes (ASA) =77



IMPORTANT: In the case of classic scheme W%=N101/Nall, otherwise W%=N111/Nall
Percent of ASA with presence in all sets (W%) =84

Split Quality (TRN,TST) = 12,2250

Intercept (c0) and slope (c1) calculated for each set individually:
Training set   : c0=  -9.26137 c1=   0.16341
InvTraining set: c0=  -8.25826 c1=   0.15191
Calibration set: c0=  -8.66526 c1=   0.15110

Slope and intesept calculated with subtraining set give the model:

Endpoint =  -9.2613693 ( 0.0921612) +    0.1634127 ( 0.0016137) * DCW(3,25)

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
                                 :  0.8851:  0.8639:  0.7505
                                1:  0.0123:  0.0039:  0.1445
                                2:  0.0160:  0.0064:  0.0051
                                3:  0.0026:  0.0653:  0.0497
                                4:  0.0113:  0.0038:  0.0134
                                5:  0.2938:  0.0590:  0.0010
                                6:  0.0108:  0.0160:  0.0022
                                7:  0.0158:  0.0140:  0.0855
                                8:  0.0101:  0.0563:  0.0095
                                9:  0.0004:  0.0027:  0.0396
                               10:  0.0152:  0.0009:  0.0007
Rr2, i.e. average randomized R   :  0.0388:  0.0228:  0.0351
   CRp2=R*sqrt(R2-Rr2) [1]       :  0.8655:  0.8524:  0.7328:

 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          =    0.7505
r02         =    0.7465
rr02        =    0.7479
(r2-r02)/r2 =    0.0053 should be < 0.1 [1]
(r2-rr02)/r2=    0.0035 should be < 0.1 [1]
k           =    0.8369 should be 0.85 <  k < 1.15 [1]
kk          =    0.9481 should be 0.85 < kk < 1.15 [1]
Rm2(test)   =    0.7030 should be > 0.5 [2]

n           =      15
r2          =    0.7505
r02         =    0.7479
rr02        =    0.7465
(r2-r02)/r2 =    0.0035 should be < 0.1 [1]
(r2-rr02)/r2=    0.0053 should be < 0.1 [1]
k           =    0.9481 should be 0.85 <  k < 1.15 [1]
kk          =    0.8369 should be 0.85 < kk < 1.15 [1]
R*m2(test)  =    0.7121 should be > 0.5 [2]

Average Rm2 = 0.7076 should be larger 0.5 [3]
Delta Rm2 = 0.0091 should be lower 0.2 [3]

        :  n :  R2   :  Q2   :     s  :    MAE :  F     
Training:  33: 0.8851: 0.8722:   0.630:   0.501:      239
InvTrain:  33: 0.8639: 0.8465:   0.816:   0.620:      197
Calib   :  15: 0.7505: 0.6475:   0.939:   0.691:       39

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                                    :    39.86713:     -2.3000:     -2.7466:      0.4466:  0/ 52: 156-43-4
+:Nc2cccc3Cc1ccccc1c23                              :    59.97517:      1.1300:      0.5393:      0.5907:  2/ 72: 7083-63-8
+:Nc1cccc2cccnc12                                   :    47.44481:     -1.1400:     -1.5083:      0.3683:  1/ 56: 578-66-5
+:Nc1cc(ccc1)c2cc(ccc2)[N+]([O-])=O                 :    58.54809:     -0.5500:      0.3061:     -0.8561:  0/102: 31835-64-0
+:Cc1cc(C)c(N)cc1C                                  :    43.88244:     -1.3200:     -2.0904:      0.7704:  1/ 56: 137-17-7
+:Nc1ccc(cc1Cl)c2ccc(N)c(Cl)c2                      :    65.75669:      0.8100:      1.4841:     -0.6741:  1/ 88: 91-94-1
+:Nc2ccccc2c1ccc(cc1)[N+]([O-])=O                   :    51.99769:     -0.6200:     -0.7643:      0.1443:  0/ 98: 6272-52-2
+:Nc1ccc(C)cc1OC                                    :    40.66281:     -1.9600:     -2.6165:      0.6565:  0/ 52: 16452-01-0
+:Nc1ccc(cc1O)[N+]([O-])=O                          :    43.44938:     -2.5200:     -2.1612:     -0.3588:  1/ 74: 121-88-0
+:Oc1ccc2c3ccc(N)cc3Cc2c1                           :    61.63246:      0.4100:      0.8102:     -0.4002:  2/ 80: 1953-38-4
+:Nc1ccc2nc3ccccc3nc2c1                             :    63.12690:      0.5500:      1.0544:     -0.5044:  2/ 76: 2876-23-5
+:CC(C)c1ccc(N)cc1N                                 :    40.68157:     -3.0000:     -2.6135:     -0.3865:  0/ 60: 00-00-01
+:Cc1cc(ccc1N)c2ccc(N)c(C)c2                        :    55.72069:      0.0100:     -0.1559:      0.1659:  0/ 88: 119-93-7
+:Nc2ccc(CCc1ccc(N)cc1)cc2                          :    51.53225:     -2.1500:     -0.8403:     -1.3097:  0/ 84: 621-95-4
+:Nc1cc2ccc3ccccc3c2cc1                             :    72.24396:      2.4600:      2.5442:     -0.0842:  0/ 76: 3366-65-2
+:Fc1ccc(N)cc1                                      :    37.20849:     -3.3200:     -3.1810:     -0.1390:  5/ 44: 371-40-4
+:Nc2cc3ccccc3c1ccccc12                             :    67.46352:      2.9800:      1.7630:      1.2170:  0/ 76: 947-73-9
+:Nc1cc2ccc3cccc4ccc(c1)c2c34                       :    75.99843:      3.5000:      3.1577:      0.3423:  2/ 92: 1732-23-6
+:Nc2ccccc2c1ccc(N)cc1                              :    48.38977:     -0.9200:     -1.3539:      0.4339:  0/ 72: 492-17-1
+:Nc1c(cc(cc1Br)[N+]([O-])=O)[N+]([O-])=O           :    50.80534:     -0.5400:     -0.9591:      0.4191:  6/108: 1817-73-8
+:Nc1ccc(cc1)Oc2ccc(N)cc2                           :    49.49614:     -1.1400:     -1.1731:      0.0331:  0/ 80: 101-80-4
+:Nc2cccc1nc3cccc(N)c3nc12                          :    57.71100:      0.0400:      0.1693:     -0.1293:  2/ 84: 102877-14-5
+:Nc3ccc4c2cccc1cccc(c12)c4c3                       :    79.42864:      3.8000:      3.7183:      0.0817:  0/ 92: 5869-25-0
+:Nc1ccc(cc1OC)c2ccc(N)c(OC)c2                      :    59.09000:      0.1500:      0.3947:     -0.2447:  0/ 96: 119-90-4
+:CCc1cc(ccc1N)Cc2ccc(N)c(CC)c2                     :    51.23535:     -0.9900:     -0.8889:     -0.1011:  0/100: 19900-65-3
+:Nc1ccc(cc1)c2cc(ccc2)[N+]([O-])=O                 :    58.54809:      1.0200:      0.3061:      0.7139:  0/102: 1141-29-3
+:Nc1ccc(cc1)c2ccc(cc2)[N+]([O-])=O                 :    58.54809:      1.0400:      0.3061:      0.7339:  0/102: 1211-40-1
+:Nc1ccc(Cl)cc1[N+]([O-])=O                         :    45.67785:     -2.2200:     -1.7970:     -0.4230:  1/ 74: 89-63-4
+:Nc1cc2ccccc2nc1                                   :    45.74094:     -3.1400:     -1.7867:     -1.3533:  2/ 56: 580-17-6
+:Nc1cc(Cl)ccc1N                                    :    46.67193:     -0.4900:     -1.6346:      1.1446:  0/ 48: 95-83-0
+:Nc2cccc1c3ccccc3nc12                              :    55.70913:     -1.0400:     -0.1578:     -0.8822:  1/ 72: 18992-86-4
+:Nc4ccc1ccc2cccc3ccc4c1c23                         :    67.43429:      1.4300:      1.7583:     -0.3283:  2/ 88: 1606-67-3
+:CC(C)c1cc(ccc1N)Cc2ccc(N)c(c2)C(C)C               :    46.37692:     -1.7700:     -1.6828:     -0.0872:  0/116: 19900-66-4
-:Nc1cc(C)ccc1OC                                    :    40.66281:     -2.0500:     -2.6165:      0.5665:  0/ 52: 120-71-8
-:Nc1cccc2ncccc12                                   :    40.96050:     -2.0000:     -2.5679:      0.5679:  2/ 56: 611-34-7
-:Nc2cccc1ccccc12                                   :    41.35725:     -0.6000:     -2.5031:      1.9031:  0/ 56: 134-32-7
-:Nc1ccc2ccccc2c1                                   :    46.13769:     -0.6700:     -1.7219:      1.0519:  0/ 56: 91-59-8
-:Nc1ccc2c3ccc(N)cc3Cc2c1                           :    66.85688:      0.4800:      1.6639:     -1.1839:  1/ 80: 525-64-4
-:Nc4ccc2c1ccccc1c3cccc4c23                         :    75.52566:      3.3100:      3.0805:      0.2295:  1/ 88: 2693-46-1
-:Nc1ccc2c3ccccc3Cc2c1                              :    63.62461:      1.9300:      1.1357:      0.7943:  1/ 72: 153-78-6
-:Nc1ccc(cc1)c2ccccc2                               :    53.10527:     -0.1400:     -0.5833:      0.4433:  0/ 68: 92-67-1
-:Nc3cccc2c3ccc1ccccc12                             :    67.46352:      2.3800:      1.7630:      0.6170:  0/ 76: 4176-53-8
-:Cc1cc(N)c(C)cc1                                   :    43.15002:     -2.4000:     -2.2101:     -0.1899:  0/ 52: 95-78-3
-:Nc1ccc(cc1)c2ccccc2[N+]([O-])=O                   :    52.89137:     -0.9200:     -0.6182:     -0.3018:  1/ 98: 1140-28-9
-:Cc1ccc(O)c(N)c1                                   :    39.93527:     -2.1000:     -2.7354:      0.6354:  1/ 52: 95-84-1
-:Nc1ccc(cc1)Sc2ccc(N)cc2                           :    50.58051:      0.3100:     -0.9959:      1.3059:  5/ 80: 139-65-1
-:Fc1ccc(N)c(F)c1                                   :    40.46492:     -2.7000:     -2.6489:     -0.0511: 10/ 52: 367-25-9
-:Nc2ccccc2c1cc(ccc1)[N+]([O-])=O                   :    51.99769:     -0.8900:     -0.7643:     -0.1257:  0/ 98: 34862-87-8
-:Nc4ccc3cccc2c1ccccc1c4c23                         :    75.52566:      3.3500:      3.0805:      0.2695:  1/ 88: 13177-25-8
-:Clc1cc(N)cc(Cl)c1N                                :    53.35348:     -0.6900:     -0.5427:     -0.1473:  1/ 56: 609-20-1
-:CC(=O)Nc1ccc2c(c1)Cc3cc(N)ccc23                   :    58.91170:      1.1800:      0.3656:      0.8144:  3/102: 6957-50-2
-:Nc1cc2nc3cc(N)ccc3nc2cc1                          :    66.35917:      1.1200:      1.5826:     -0.4626:  2/ 84: 7704-40-7
-:Nc1ccc(OC)cc1C                                    :    39.06098:     -3.0000:     -2.8783:     -0.1217:  1/ 52: 102-50-1
-:Nc2ccc(SSc1ccc(N)cc1)cc2                          :    46.29503:     -1.0300:     -1.6962:      0.6662: 10/ 84: 722-27-0
-:Nc1cc(ccc1)c2ccc(cc2)[N+]([O-])=O                 :    58.54809:      0.6900:      0.3061:      0.3839:  0/102: 53059-29-3
-:Nc1ccc(cc1)C2CCCCC2                               :    44.72665:     -1.2400:     -1.9525:      0.7125:  3/ 68: 6373-50-8
-:[O-][N+](=O)c1ccc2c(c1)Cc3cc(N)ccc23              :    72.11005:      3.0000:      2.5223:      0.4777:  2/110: 1214-32-0
-:Nc2cccc1nc3ccccc3nc12                             :    54.47873:     -0.0100:     -0.3589:      0.3489:  2/ 76: 2876-22-4
-:Fc2cc(Cc1ccc(N)c(F)c1)ccc2N                       :    51.21737:      0.2300:     -0.8918:      1.1218: 11/ 92: 13824-23-2
-:Nc1cc2c3ccccc3Nc2cc1                              :    51.94965:     -0.4800:     -0.7721:      0.2921:  2/ 72: 6377-12-4
-:Nc2ccc3ccc1ccccc1c3c2                             :    76.11169:      3.7700:      3.1762:      0.5938:  0/ 76: 1892-54-2
-:Nc2cccc1cc3ccccc3cc12                             :    67.46352:      1.1800:      1.7630:     -0.5830:  0/ 76: 610-49-1
-:Nc2c3ccccc3cc1ccccc12                             :    67.46352:      0.8700:      1.7630:     -0.8930:  0/ 76: 779-03-3
-:Nc2cccc3Nc1ccccc1c23                              :    48.30022:     -1.4200:     -1.3685:     -0.0515:  3/ 72: 18992-64-8
-:Nc4cc2c(ccc1ccccc12)c3ccccc34                     :    68.84041:      1.8300:      1.9880:     -0.1580:  2/100: 2642-98-0
-:Nc1ccc2nc3cc(N)ccc3nc2c1                          :    66.35917:      3.9700:      1.5826:      2.3874:  2/ 84: 120209-97-4
#:Nc4cccc1c4c2cccc3cccc1c23                         :    75.52566:      2.8800:      3.0805:     -0.2005:  1/ 88: 13177-27-0
#:Nc4cc2cccc1ccc3cccc4c3c12                         :    66.30329:      3.1600:      1.5734:      1.5866:  1/ 88: 17075-03-5
#:Nc1cc2c3ccccc3Cc2cc1                              :    63.62461:      0.8900:      1.1357:     -0.2457:  1/ 72: 6344-66-7
#:Cc1ccc(N)c(C)c1                                   :    43.15002:     -2.2200:     -2.2101:     -0.0099:  0/ 52: 95-68-1
#:O=[N+]([O-])c1cc(ccc1N)[N+]([O-])=O               :    50.19592:     -2.0000:     -1.0587:     -0.9413:  1/100: 97-02-9
#:Nc2ccc(Cc1ccc(N)cc1)cc2                           :    51.21230:     -1.6000:     -0.8926:     -0.7074:  0/ 80: 101-77-9
#:Nc1ccc(Cl)cc1                                     :    45.89175:     -2.5200:     -1.7621:     -0.7579:  0/ 44: 106-47-8
#:Nc1cc(ccc1)c2cc(N)ccc2                            :    56.33755:     -1.3000:     -0.0551:     -1.2449:  0/ 76: 2050-89-7
#:Nc1cc(ccc1)c2ccccc2[N+]([O-])=O                   :    52.89137:     -1.3000:     -0.6182:     -0.6818:  1/ 98: 96187-18-7
#:Nc1cc(N)ccc1CCCC                                  :    42.15498:     -2.7000:     -2.3727:     -0.3273:  1/ 60: 00-00-02
#:Nc2ccccc2c1ccccc1                                 :    45.15749:     -1.4900:     -1.8821:      0.3921:  0/ 64: 90-41-5
#:FC(F)(F)c1cc(N)ccc1                               :    37.88838:     -0.8000:     -3.0699:      2.2699: 18/ 64: 98-16-8
#:[O-][N+](=O)c1c2ccccc2ccc1N                       :    51.82022:     -1.1700:     -0.7933:     -0.3767:  1/ 86: 606-57-5
#:Nc1ccc(Br)cc1                                     :    37.88589:     -2.7000:     -3.0703:      0.3703:  6/ 44: 106-40-1
#:Nc1cc(ccc1)c2ccc(N)cc2                            :    56.33755:      0.2000:     -0.0551:      0.2551:  0/ 76: 32316-90-8
