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=  -9.20496 c1=   0.16703
InvTraining set: c0=  -8.18431 c1=   0.15458
Calibration set: c0=  -8.52847 c1=   0.15246

Slope and intesept calculated with subtraining set give the model:

Endpoint =  -9.2049591 ( 0.0902661) +    0.1670349 ( 0.0016273) * 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
                                 :  0.8878:  0.8656:  0.7519
                                1:  0.0314:  0.0022:  0.1676
                                2:  0.0018:  0.1089:  0.2041
                                3:  0.0027:  0.0278:  0.0342
                                4:  0.0641:  0.0001:  0.0048
                                5:  0.0664:  0.1100:  0.0837
                                6:  0.0002:  0.0209:  0.0388
                                7:  0.0011:  0.0526:  0.0043
                                8:  0.1921:  0.0376:  0.0527
                                9:  0.0018:  0.0009:  0.0064
                               10:  0.0234:  0.0099:  0.0002
Rr2, i.e. average randomized R   :  0.0385:  0.0371:  0.0597
   CRp2=R*sqrt(R2-Rr2) [1]       :  0.8684:  0.8468:  0.7214:

 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          =    0.7519
r02         =    0.7496
rr02        =    0.7478
(r2-r02)/r2 =    0.0031 should be < 0.1 [1]
(r2-rr02)/r2=    0.0055 should be < 0.1 [1]
k           =    0.8432 should be 0.85 <  k < 1.15 [1]
kk          =    0.9410 should be 0.85 < kk < 1.15 [1]
Rm2(test)   =    0.7157 should be > 0.5 [2]

n           =      15
r2          =    0.7519
r02         =    0.7478
rr02        =    0.7496
(r2-r02)/r2 =    0.0055 should be < 0.1 [1]
(r2-rr02)/r2=    0.0031 should be < 0.1 [1]
k           =    0.9410 should be 0.85 <  k < 1.15 [1]
kk          =    0.8432 should be 0.85 < kk < 1.15 [1]
R*m2(test)  =    0.7037 should be > 0.5 [2]

Average Rm2 = 0.7097 should be larger 0.5 [3]
Delta Rm2 = 0.0121 should be lower 0.2 [3]

        :  n :  R2   :  Q2   :     s  :    MAE :  F     
Training:  33: 0.8878: 0.8753:   0.622:   0.488:      245
InvTrain:  33: 0.8656: 0.8487:   0.805:   0.606:      200
Calib   :  15: 0.7519: 0.6529:   0.941:   0.699:       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                                    :    38.92059:     -2.3000:     -2.7039:      0.4039:  0/ 52: 156-43-4
+:Nc2cccc3Cc1ccccc1c23                              :    59.40892:      1.1300:      0.7184:      0.4116:  2/ 72: 7083-63-8
+:Nc1cccc2cccnc12                                   :    46.49323:     -1.1400:     -1.4390:      0.2990:  1/ 56: 578-66-5
+:Nc1cc(ccc1)c2cc(ccc2)[N+]([O-])=O                 :    56.82978:     -0.5500:      0.2876:     -0.8376:  0/102: 31835-64-0
+:Cc1cc(C)c(N)cc1C                                  :    42.44075:     -1.3200:     -2.1159:      0.7959:  1/ 56: 137-17-7
+:Nc1ccc(cc1Cl)c2ccc(N)c(Cl)c2                      :    63.45781:      0.8100:      1.3947:     -0.5847:  1/ 88: 91-94-1
+:Nc2ccccc2c1ccc(cc1)[N+]([O-])=O                   :    50.51567:     -0.6200:     -0.7671:      0.1471:  0/ 98: 6272-52-2
+:Nc1ccc(C)cc1OC                                    :    39.24036:     -1.9600:     -2.6504:      0.6904:  0/ 52: 16452-01-0
+:Nc1ccc(cc1O)[N+]([O-])=O                          :    42.08571:     -2.5200:     -2.1752:     -0.3448:  1/ 74: 121-88-0
+:Oc1ccc2c3ccc(N)cc3Cc2c1                           :    59.90167:      0.4100:      0.8007:     -0.3907:  2/ 80: 1953-38-4
+:Nc1ccc2nc3ccccc3nc2c1                             :    61.47185:      0.5500:      1.0630:     -0.5130:  2/ 76: 2876-23-5
+:CC(C)c1ccc(N)cc1N                                 :    38.86074:     -3.0000:     -2.7139:     -0.2861:  0/ 60: 00-00-01
+:Cc1cc(ccc1N)c2ccc(N)c(C)c2                        :    54.11218:      0.0100:     -0.1663:      0.1763:  0/ 88: 119-93-7
+:Nc2ccc(CCc1ccc(N)cc1)cc2                          :    50.45885:     -2.1500:     -0.7766:     -1.3734:  0/ 84: 621-95-4
+:Nc1cc2ccc3ccccc3c2cc1                             :    69.90058:      2.4600:      2.4709:     -0.0109:  0/ 76: 3366-65-2
+:Fc1ccc(N)cc1                                      :    36.07230:     -3.3200:     -3.1796:     -0.1404:  5/ 44: 371-40-4
+:Nc2cc3ccccc3c1ccccc12                             :    65.99925:      2.9800:      1.8192:      1.1608:  0/ 76: 947-73-9
+:Nc1cc2ccc3cccc4ccc(c1)c2c34                       :    73.46716:      3.5000:      3.0666:      0.4334:  2/ 92: 1732-23-6
+:Nc2ccccc2c1ccc(N)cc1                              :    46.65914:     -0.9200:     -1.4113:      0.4913:  0/ 72: 492-17-1
+:Nc1c(cc(cc1Br)[N+]([O-])=O)[N+]([O-])=O           :    49.83897:     -0.5400:     -0.8801:      0.3401:  6/108: 1817-73-8
+:Nc1ccc(cc1)Oc2ccc(N)cc2                           :    48.06461:     -1.1400:     -1.1765:      0.0365:  0/ 80: 101-80-4
+:Nc2cccc1nc3cccc(N)c3nc12                          :    56.25856:      0.0400:      0.1922:     -0.1522:  2/ 84: 102877-14-5
+:Nc3ccc4c2cccc1cccc(c12)c4c3                       :    77.63229:      3.8000:      3.7623:      0.0377:  0/ 92: 5869-25-0
+:Nc1ccc(cc1OC)c2ccc(N)c(OC)c2                      :    57.37428:      0.1500:      0.3785:     -0.2285:  0/ 96: 119-90-4
+:CCc1cc(ccc1N)Cc2ccc(N)c(CC)c2                     :    49.89608:     -0.9900:     -0.8706:     -0.1194:  0/100: 19900-65-3
+:Nc1ccc(cc1)c2cc(ccc2)[N+]([O-])=O                 :    56.82978:      1.0200:      0.2876:      0.7324:  0/102: 1141-29-3
+:Nc1ccc(cc1)c2ccc(cc2)[N+]([O-])=O                 :    56.82978:      1.0400:      0.2876:      0.7524:  0/102: 1211-40-1
+:Nc1ccc(Cl)cc1[N+]([O-])=O                         :    44.46911:     -2.2200:     -1.7771:     -0.4429:  1/ 74: 89-63-4
+:Nc1cc2ccccc2nc1                                   :    44.20445:     -3.1400:     -1.8213:     -1.3187:  2/ 56: 580-17-6
+:Nc1cc(Cl)ccc1N                                    :    45.65218:     -0.4900:     -1.5795:      1.0895:  0/ 48: 95-83-0
+:Nc2cccc1c3ccccc3nc12                              :    54.58054:     -1.0400:     -0.0881:     -0.9519:  1/ 72: 18992-86-4
+:Nc4ccc1ccc2cccc3ccc4c1c23                         :    65.79549:      1.4300:      1.7852:     -0.3552:  2/ 88: 1606-67-3
+:CC(C)c1cc(ccc1N)Cc2ccc(N)c(c2)C(C)C               :    44.19770:     -1.7700:     -1.8224:      0.0524:  0/116: 19900-66-4
-:Nc1cc(C)ccc1OC                                    :    39.24036:     -2.0500:     -2.6504:      0.6004:  0/ 52: 120-71-8
-:Nc1cccc2ncccc12                                   :    40.30312:     -2.0000:     -2.4729:      0.4729:  2/ 56: 611-34-7
-:Nc2cccc1ccccc12                                   :    40.74919:     -0.6000:     -2.3984:      1.7984:  0/ 56: 134-32-7
-:Nc1ccc2ccccc2c1                                   :    44.65052:     -0.6700:     -1.7468:      1.0768:  0/ 56: 91-59-8
-:Nc1ccc2c3ccc(N)cc3Cc2c1                           :    65.12317:      0.4800:      1.6729:     -1.1929:  1/ 80: 525-64-4
-:Nc4ccc2c1ccccc1c3cccc4c23                         :    73.88942:      3.3100:      3.1372:      0.1728:  1/ 88: 2693-46-1
-:Nc1ccc2c3ccccc3Cc2c1                              :    62.29905:      1.9300:      1.2012:      0.7288:  1/ 72: 153-78-6
-:Nc1ccc(cc1)c2ccccc2                               :    51.84621:     -0.1400:     -0.5448:      0.4048:  0/ 68: 92-67-1
-:Nc3cccc2c3ccc1ccccc12                             :    65.99925:      2.3800:      1.8192:      0.5608:  0/ 76: 4176-53-8
-:Cc1cc(N)c(C)cc1                                   :    41.96644:     -2.4000:     -2.1951:     -0.2049:  0/ 52: 95-78-3
-:Nc1ccc(cc1)c2ccccc2[N+]([O-])=O                   :    51.56081:     -0.9200:     -0.5925:     -0.3275:  1/ 98: 1140-28-9
-:Cc1ccc(O)c(N)c1                                   :    38.44370:     -2.1000:     -2.7835:      0.6835:  1/ 52: 95-84-1
-:Nc1ccc(cc1)Sc2ccc(N)cc2                           :    49.31662:      0.3100:     -0.9674:      1.2774:  5/ 80: 139-65-1
-:Fc1ccc(N)c(F)c1                                   :    39.09900:     -2.7000:     -2.6741:     -0.0259: 10/ 52: 367-25-9
-:Nc2ccccc2c1cc(ccc1)[N+]([O-])=O                   :    50.51567:     -0.8900:     -0.7671:     -0.1229:  0/ 98: 34862-87-8
-:Nc4ccc3cccc2c1ccccc1c4c23                         :    73.88942:      3.3500:      3.1372:      0.2128:  1/ 88: 13177-25-8
-:Clc1cc(N)cc(Cl)c1N                                :    51.60801:     -0.6900:     -0.5846:     -0.1054:  1/ 56: 609-20-1
-:CC(=O)Nc1ccc2c(c1)Cc3cc(N)ccc23                   :    57.60067:      1.1800:      0.4164:      0.7636:  3/102: 6957-50-2
-:Nc1cc2nc3cc(N)ccc3nc2cc1                          :    64.29597:      1.1200:      1.5347:     -0.4147:  2/ 84: 7704-40-7
-:Nc1ccc(OC)cc1C                                    :    37.76510:     -3.0000:     -2.8969:     -0.1031:  1/ 52: 102-50-1
-:Nc2ccc(SSc1ccc(N)cc1)cc2                          :    44.96473:     -1.0300:     -1.6943:      0.6643: 10/ 84: 722-27-0
-:Nc1cc(ccc1)c2ccc(cc2)[N+]([O-])=O                 :    56.82978:      0.6900:      0.2876:      0.4024:  0/102: 53059-29-3
-:Nc1ccc(cc1)C2CCCCC2                               :    43.36627:     -1.2400:     -1.9613:      0.7213:  3/ 68: 6373-50-8
-:[O-][N+](=O)c1ccc2c(c1)Cc3cc(N)ccc23              :    70.74935:      3.0000:      2.6127:      0.3873:  2/110: 1214-32-0
-:Nc2cccc1nc3ccccc3nc12                             :    53.43445:     -0.0100:     -0.2795:      0.2695:  2/ 76: 2876-22-4
-:Fc2cc(Cc1ccc(N)c(F)c1)ccc2N                       :    50.22003:      0.2300:     -0.8165:      1.0465: 11/ 92: 13824-23-2
-:Nc1cc2c3ccccc3Nc2cc1                              :    49.97305:     -0.4800:     -0.8577:      0.3777:  2/ 72: 6377-12-4
-:Nc2ccc3ccc1ccccc1c3c2                             :    74.03665:      3.7700:      3.1617:      0.6083:  0/ 76: 1892-54-2
-:Nc2cccc1cc3ccccc3cc12                             :    65.99925:      1.1800:      1.8192:     -0.6392:  0/ 76: 610-49-1
-:Nc2c3ccccc3cc1ccccc12                             :    65.99925:      0.8700:      1.8192:     -0.9492:  0/ 76: 779-03-3
-:Nc2cccc3Nc1ccccc1c23                              :    47.08292:     -1.4200:     -1.3405:     -0.0795:  3/ 72: 18992-64-8
-:Nc4cc2c(ccc1ccccc12)c3ccccc34                     :    67.05324:      1.8300:      1.9953:     -0.1653:  2/100: 2642-98-0
-:Nc1ccc2nc3cc(N)ccc3nc2c1                          :    64.29597:      3.9700:      1.5347:      2.4353:  2/ 84: 120209-97-4
#:Nc4cccc1c4c2cccc3cccc1c23                         :    73.88942:      2.8800:      3.1372:     -0.2572:  1/ 88: 13177-27-0
#:Nc4cc2cccc1ccc3cccc4c3c12                         :    64.78428:      3.1600:      1.6163:      1.5437:  1/ 88: 17075-03-5
#:Nc1cc2c3ccccc3Cc2cc1                              :    62.29905:      0.8900:      1.2012:     -0.3112:  1/ 72: 6344-66-7
#:Cc1ccc(N)c(C)c1                                   :    41.96644:     -2.2200:     -2.1951:     -0.0249:  0/ 52: 95-68-1
#:O=[N+]([O-])c1cc(ccc1N)[N+]([O-])=O               :    49.21909:     -2.0000:     -0.9837:     -1.0163:  1/100: 97-02-9
#:Nc2ccc(Cc1ccc(N)cc1)cc2                           :    50.46348:     -1.6000:     -0.7758:     -0.8242:  0/ 80: 101-77-9
#:Nc1ccc(Cl)cc1                                     :    44.75452:     -2.5200:     -1.7294:     -0.7906:  0/ 44: 106-47-8
#:Nc1cc(ccc1)c2cc(N)ccc2                            :    54.67033:     -1.3000:     -0.0731:     -1.2269:  0/ 76: 2050-89-7
#:Nc1cc(ccc1)c2ccccc2[N+]([O-])=O                   :    51.56081:     -1.3000:     -0.5925:     -0.7075:  1/ 98: 96187-18-7
#:Nc1cc(N)ccc1CCCC                                  :    39.70391:     -2.7000:     -2.5730:     -0.1270:  1/ 60: 00-00-02
#:Nc2ccccc2c1ccccc1                                 :    43.83502:     -1.4900:     -1.8830:      0.3930:  0/ 64: 90-41-5
#:FC(F)(F)c1cc(N)ccc1                               :    36.96267:     -0.8000:     -3.0309:      2.2309: 18/ 64: 98-16-8
#:[O-][N+](=O)c1c2ccccc2ccc1N                       :    50.46375:     -1.1700:     -0.7758:     -0.3942:  1/ 86: 606-57-5
#:Nc1ccc(Br)cc1                                     :    36.74874:     -2.7000:     -3.0666:      0.3666:  6/ 44: 106-40-1
#:Nc1cc(ccc1)c2ccc(N)cc2                            :    54.67033:      0.2000:     -0.0731:      0.2731:  0/ 76: 32316-90-8
