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=  -8.46672 c1=   0.16734
InvTraining set: c0=  -8.01440 c1=   0.16290
Calibration set: c0=  -8.99695 c1=   0.17266

Slope and intesept calculated with subtraining set give the model:

Endpoint =  -8.4667208 ( 0.0824388) +    0.1673436 ( 0.0016668) * 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
                                 :  0.8965:  0.8815:  0.7661
                                1:  0.0899:  0.0048:  0.0351
                                2:  0.1530:  0.0080:  0.0000
                                3:  0.1011:  0.1000:  0.0076
                                4:  0.0108:  0.0112:  0.0060
                                5:  0.0146:  0.0004:  0.0280
                                6:  0.0005:  0.0195:  0.0003
                                7:  0.0949:  0.0047:  0.0375
                                8:  0.0012:  0.0023:  0.0694
                                9:  0.0368:  0.1599:  0.0119
                               10:  0.0109:  0.0260:  0.0023
Rr2, i.e. average randomized R   :  0.0514:  0.0337:  0.0198
   CRp2=R*sqrt(R2-Rr2) [1]       :  0.8704:  0.8645:  0.7561:

 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          =    0.7661
r02         =    0.7648
rr02        =    0.7475
(r2-r02)/r2 =    0.0018 should be < 0.1 [1]
(r2-rr02)/r2=    0.0243 should be < 0.1 [1]
k           =    0.7293 should be 0.85 <  k < 1.15 [1]
kk          =    1.0877 should be 0.85 < kk < 1.15 [1]
Rm2(test)   =    0.7379 should be > 0.5 [2]

n           =      15
r2          =    0.7661
r02         =    0.7475
rr02        =    0.7648
(r2-r02)/r2 =    0.0243 should be < 0.1 [1]
(r2-rr02)/r2=    0.0018 should be < 0.1 [1]
k           =    1.0877 should be 0.85 <  k < 1.15 [1]
kk          =    0.7293 should be 0.85 < kk < 1.15 [1]
R*m2(test)  =    0.6616 should be > 0.5 [2]

Average Rm2 = 0.6998 should be larger 0.5 [3]
Delta Rm2 = 0.0763 should be lower 0.2 [3]

        :  n :  R2   :  Q2   :     s  :    MAE :  F     
Training:  33: 0.8965: 0.8842:   0.598:   0.434:      268
InvTrain:  33: 0.8815: 0.8662:   0.708:   0.559:      231
Calib   :  15: 0.7661: 0.6902:   0.946:   0.705:       43

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                                    :    34.14952:     -2.3000:     -2.7520:      0.4520:  0/ 52: 156-43-4
+:Nc2cccc3Cc1ccccc1c23                              :    56.71359:      1.1300:      1.0239:      0.1061:  0/ 72: 7083-63-8
+:Nc1cccc2cccnc12                                   :    40.13047:     -1.1400:     -1.7511:      0.6111:  0/ 56: 578-66-5
+:Nc1cc(ccc1)c2cc(ccc2)[N+]([O-])=O                 :    52.93260:     -0.5500:      0.3912:     -0.9412:  0/102: 31835-64-0
+:Cc1cc(C)c(N)cc1C                                  :    39.84886:     -1.3200:     -1.7983:      0.4783:  0/ 56: 137-17-7
+:Nc1ccc(cc1Cl)c2ccc(N)c(Cl)c2                      :    59.22966:      0.8100:      1.4450:     -0.6350:  0/ 88: 91-94-1
+:Nc2ccccc2c1ccc(cc1)[N+]([O-])=O                   :    46.14034:     -0.6200:     -0.7454:      0.1254:  0/ 98: 6272-52-2
+:Nc1ccc(C)cc1OC                                    :    36.01427:     -1.9600:     -2.4400:      0.4800:  0/ 52: 16452-01-0
+:Nc1ccc(cc1O)[N+]([O-])=O                          :    36.34538:     -2.5200:     -2.3846:     -0.1354:  0/ 74: 121-88-0
+:Oc1ccc2c3ccc(N)cc3Cc2c1                           :    55.00195:      0.4100:      0.7375:     -0.3275:  0/ 80: 1953-38-4
+:Nc1ccc2nc3ccccc3nc2c1                             :    59.38574:      0.5500:      1.4711:     -0.9211:  0/ 76: 2876-23-5
+:CC(C)c1ccc(N)cc1N                                 :    35.05060:     -3.0000:     -2.6012:     -0.3988:  0/ 60: 00-00-01
+:Cc1cc(ccc1N)c2ccc(N)c(C)c2                        :    50.07525:      0.0100:     -0.0869:      0.0969:  0/ 88: 119-93-7
+:Nc2ccc(CCc1ccc(N)cc1)cc2                          :    45.86985:     -2.1500:     -0.7907:     -1.3593:  0/ 84: 621-95-4
+:Nc1cc2ccc3ccccc3c2cc1                             :    64.64743:      2.4600:      2.3516:      0.1084:  0/ 76: 3366-65-2
+:Fc1ccc(N)cc1                                      :    31.52076:     -3.3200:     -3.1919:     -0.1281:  0/ 44: 371-40-4
+:Nc2cc3ccccc3c1ccccc12                             :    61.61678:      2.9800:      1.8445:      1.1355:  0/ 76: 947-73-9
+:Nc1cc2ccc3cccc4ccc(c1)c2c34                       :    68.39819:      3.5000:      2.9793:      0.5207:  0/ 92: 1732-23-6
+:Nc2ccccc2c1ccc(N)cc1                              :    43.47190:     -0.9200:     -1.1920:      0.2720:  0/ 72: 492-17-1
+:Nc1c(cc(cc1Br)[N+]([O-])=O)[N+]([O-])=O           :    47.25595:     -0.5400:     -0.5587:      0.0187:  0/108: 1817-73-8
+:Nc1ccc(cc1)Oc2ccc(N)cc2                           :    44.59353:     -1.1400:     -1.0043:     -0.1357:  0/ 80: 101-80-4
+:Nc2cccc1nc3cccc(N)c3nc12                          :    50.67447:      0.0400:      0.0133:      0.0267:  0/ 84: 102877-14-5
+:Nc3ccc4c2cccc1cccc(c12)c4c3                       :    72.58080:      3.8000:      3.6792:      0.1208:  0/ 92: 5869-25-0
+:Nc1ccc(cc1OC)c2ccc(N)c(OC)c2                      :    51.88431:      0.1500:      0.2158:     -0.0658:  0/ 96: 119-90-4
+:CCc1cc(ccc1N)Cc2ccc(N)c(CC)c2                     :    44.21655:     -0.9900:     -1.0674:      0.0774:  0/100: 19900-65-3
+:Nc1ccc(cc1)c2cc(ccc2)[N+]([O-])=O                 :    52.93260:      1.0200:      0.3912:      0.6288:  0/102: 1141-29-3
+:Nc1ccc(cc1)c2ccc(cc2)[N+]([O-])=O                 :    52.93260:      1.0400:      0.3912:      0.6488:  0/102: 1211-40-1
+:Nc1ccc(Cl)cc1[N+]([O-])=O                         :    36.97018:     -2.2200:     -2.2800:      0.0600:  0/ 74: 89-63-4
+:Nc1cc2ccccc2nc1                                   :    40.05603:     -3.1400:     -1.7636:     -1.3764:  0/ 56: 580-17-6
+:Nc1cc(Cl)ccc1N                                    :    40.57718:     -0.4900:     -1.6764:      1.1864:  0/ 48: 95-83-0
+:Nc2cccc1c3ccccc3nc12                              :    46.42589:     -1.0400:     -0.6976:     -0.3424:  0/ 72: 18992-86-4
+:Nc4ccc1ccc2cccc3ccc4c1c23                         :    61.46926:      1.4300:      1.8198:     -0.3898:  0/ 88: 1606-67-3
+:CC(C)c1cc(ccc1N)Cc2ccc(N)c(c2)C(C)C               :    40.00291:     -1.7700:     -1.7725:      0.0025:  0/116: 19900-66-4
-:Nc1cc(C)ccc1OC                                    :    36.01427:     -2.0500:     -2.4400:      0.3900:  0/ 52: 120-71-8
-:Nc1cccc2ncccc12                                   :    37.02538:     -2.0000:     -2.2708:      0.2708:  0/ 56: 611-34-7
-:Nc2cccc1ccccc12                                   :    39.31710:     -0.6000:     -1.8873:      1.2873:  0/ 56: 134-32-7
-:Nc1ccc2ccccc2c1                                   :    42.34775:     -0.6700:     -1.3801:      0.7101:  0/ 56: 91-59-8
-:Nc1ccc2c3ccc(N)cc3Cc2c1                           :    59.95196:      0.4800:      1.5659:     -1.0859:  0/ 80: 525-64-4
-:Nc4ccc2c1ccccc1c3cccc4c23                         :    69.14368:      3.3100:      3.1040:      0.2060:  0/ 88: 2693-46-1
-:Nc1ccc2c3ccccc3Cc2c1                              :    57.85571:      1.9300:      1.2151:      0.7149:  0/ 72: 153-78-6
-:Nc1ccc(cc1)c2ccccc2                               :    49.49625:     -0.1400:     -0.1838:      0.0438:  0/ 68: 92-67-1
-:Nc3cccc2c3ccc1ccccc12                             :    61.61678:      2.3800:      1.8445:      0.5355:  0/ 76: 4176-53-8
-:Cc1cc(N)c(C)cc1                                   :    37.50303:     -2.4000:     -2.1908:     -0.2092:  0/ 52: 95-78-3
-:Nc1ccc(cc1)c2ccccc2[N+]([O-])=O                   :    47.59911:     -0.9200:     -0.5013:     -0.4187:  1/ 98: 1140-28-9
-:Cc1ccc(O)c(N)c1                                   :    34.43465:     -2.1000:     -2.7043:      0.6043:  0/ 52: 95-84-1
-:Nc1ccc(cc1)Sc2ccc(N)cc2                           :    46.06689:      0.3100:     -0.7577:      1.0677:  5/ 80: 139-65-1
-:Fc1ccc(N)c(F)c1                                   :    36.50080:     -2.7000:     -2.3585:     -0.3415:  2/ 52: 367-25-9
-:Nc2ccccc2c1cc(ccc1)[N+]([O-])=O                   :    46.14034:     -0.8900:     -0.7454:     -0.1446:  0/ 98: 34862-87-8
-:Nc4ccc3cccc2c1ccccc1c4c23                         :    69.14368:      3.3500:      3.1040:      0.2460:  0/ 88: 13177-25-8
-:Clc1cc(N)cc(Cl)c1N                                :    47.12714:     -0.6900:     -0.5803:     -0.1097:  1/ 56: 609-20-1
-:CC(=O)Nc1ccc2c(c1)Cc3cc(N)ccc23                   :    55.22626:      1.1800:      0.7750:      0.4050:  1/102: 6957-50-2
-:Nc1cc2nc3cc(N)ccc3nc2cc1                          :    61.48199:      1.1200:      1.8219:     -0.7019:  0/ 84: 7704-40-7
-:Nc1ccc(OC)cc1C                                    :    35.51655:     -3.0000:     -2.5233:     -0.4767:  0/ 52: 102-50-1
-:Nc2ccc(SSc1ccc(N)cc1)cc2                          :    42.12137:     -1.0300:     -1.4180:      0.3880: 10/ 84: 722-27-0
-:Nc1cc(ccc1)c2ccc(cc2)[N+]([O-])=O                 :    52.93260:      0.6900:      0.3912:      0.2988:  0/102: 53059-29-3
-:Nc1ccc(cc1)C2CCCCC2                               :    40.21023:     -1.2400:     -1.7378:      0.4978:  3/ 68: 6373-50-8
-:[O-][N+](=O)c1ccc2c(c1)Cc3cc(N)ccc23              :    65.55268:      3.0000:      2.5031:      0.4969:  1/110: 1214-32-0
-:Nc2cccc1nc3ccccc3nc12                             :    48.57822:     -0.0100:     -0.3375:      0.3275:  0/ 76: 2876-22-4
-:Fc2cc(Cc1ccc(N)c(F)c1)ccc2N                       :    46.07451:      0.2300:     -0.7564:      0.9864:  3/ 92: 13824-23-2
-:Nc1cc2c3ccccc3Nc2cc1                              :    43.76126:     -0.4800:     -1.1436:      0.6636:  1/ 72: 6377-12-4
-:Nc2ccc3ccc1ccccc1c3c2                             :    68.92106:      3.7700:      3.0668:      0.7032:  0/ 76: 1892-54-2
-:Nc2cccc1cc3ccccc3cc12                             :    61.61678:      1.1800:      1.8445:     -0.6645:  0/ 76: 610-49-1
-:Nc2c3ccccc3cc1ccccc12                             :    61.61678:      0.8700:      1.8445:     -0.9745:  0/ 76: 779-03-3
-:Nc2cccc3Nc1ccccc1c23                              :    42.61913:     -1.4200:     -1.3347:     -0.0853:  1/ 72: 18992-64-8
-:Nc4cc2c(ccc1ccccc12)c3ccccc34                     :    63.06709:      1.8300:      2.0872:     -0.2572:  0/100: 2642-98-0
-:Nc1ccc2nc3cc(N)ccc3nc2c1                          :    61.48199:      3.9700:      1.8219:      2.1481:  0/ 84: 120209-97-4
#:Nc4cccc1c4c2cccc3cccc1c23                         :    69.14368:      2.8800:      3.1040:     -0.2240:  0/ 88: 13177-27-0
#:Nc4cc2cccc1ccc3cccc4c3c12                         :    59.58073:      3.1600:      1.5037:      1.6563:  0/ 88: 17075-03-5
#:Nc1cc2c3ccccc3Cc2cc1                              :    57.85571:      0.8900:      1.2151:     -0.3251:  0/ 72: 6344-66-7
#:Cc1ccc(N)c(C)c1                                   :    37.50303:     -2.2200:     -2.1908:     -0.0292:  0/ 52: 95-68-1
#:O=[N+]([O-])c1cc(ccc1N)[N+]([O-])=O               :    37.77215:     -2.0000:     -2.1458:      0.1458:  1/100: 97-02-9
#:Nc2ccc(Cc1ccc(N)cc1)cc2                           :    46.00590:     -1.6000:     -0.7679:     -0.8321:  0/ 80: 101-77-9
#:Nc1ccc(Cl)cc1                                     :    40.21752:     -2.5200:     -1.7366:     -0.7834:  0/ 44: 106-47-8
#:Nc1cc(ccc1)c2cc(N)ccc2                            :    51.59250:     -1.3000:      0.1670:     -1.4670:  0/ 76: 2050-89-7
#:Nc1cc(ccc1)c2ccccc2[N+]([O-])=O                   :    47.59911:     -1.3000:     -0.5013:     -0.7987:  1/ 98: 96187-18-7
#:Nc1cc(N)ccc1CCCC                                  :    37.14299:     -2.7000:     -2.2511:     -0.4489:  0/ 60: 00-00-02
#:Nc2ccccc2c1ccccc1                                 :    41.37565:     -1.4900:     -1.5428:      0.0528:  0/ 64: 90-41-5
#:FC(F)(F)c1cc(N)ccc1                               :    38.02125:     -0.8000:     -2.1041:      1.3041:  8/ 64: 98-16-8
#:[O-][N+](=O)c1c2ccccc2ccc1N                       :    47.86386:     -1.1700:     -0.4570:     -0.7130:  1/ 86: 606-57-5
#:Nc1ccc(Br)cc1                                     :    44.98841:     -2.7000:     -0.9382:     -1.7618:  0/ 44: 106-40-1
#:Nc1cc(ccc1)c2ccc(N)cc2                            :    51.59250:      0.2000:      0.1670:      0.0330:  0/ 76: 32316-90-8
