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) =104



IMPORTANT: In the case of classic scheme W%=N101/Nall, otherwise W%=N111/Nall
Percent of ASA with presence in all sets (W%) =76

Split Quality (TRN,TST) = 24,7741

Intercept (c0) and slope (c1) calculated for each set individually:
Training set   : c0=  -9.53463 c1=   0.17930
InvTraining set: c0=  -8.57454 c1=   0.16694
Calibration set: c0=  -8.58816 c1=   0.16347

Slope and intesept calculated with subtraining set give the model:

Endpoint =  -9.5346288 ( 0.0772469) +    0.1793041 ( 0.0013402) * 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:      34:      14
                                 :  0.9607:  0.9203:  0.5768
                                1:  0.0608:  0.0143:  0.3497
                                2:  0.0037:  0.0098:  0.0010
                                3:  0.0211:  0.0037:  0.0096
                                4:  0.0791:  0.0416:  0.0916
                                5:  0.0005:  0.0144:  0.0085
                                6:  0.0052:  0.0022:  0.0172
                                7:  0.0266:  0.0199:  0.1522
                                8:  0.0002:  0.0320:  0.1559
                                9:  0.0672:  0.0486:  0.0253
                               10:  0.0000:  0.0170:  0.0155
Rr2, i.e. average randomized R   :  0.0264:  0.0204:  0.0827
   CRp2=R*sqrt(R2-Rr2) [1]       :  0.9474:  0.9101:  0.5339:

 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           =      14
r2          =    0.5768
r02         =    0.5673
rr02        =    0.5742
(r2-r02)/r2 =    0.0166 should be < 0.1 [1]
(r2-rr02)/r2=    0.0046 should be < 0.1 [1]
k           =    0.6371 should be 0.85 <  k < 1.15 [1]
kk          =    0.9032 should be 0.85 < kk < 1.15 [1]
Rm2(test)   =    0.5204 should be > 0.5 [2]

n           =      14
r2          =    0.5768
r02         =    0.5742
rr02        =    0.5673
(r2-r02)/r2 =    0.0046 should be < 0.1 [1]
(r2-rr02)/r2=    0.0166 should be < 0.1 [1]
k           =    0.9032 should be 0.85 <  k < 1.15 [1]
kk          =    0.6371 should be 0.85 < kk < 1.15 [1]
R*m2(test)  =    0.5473 should be > 0.5 [2]

Average Rm2 = 0.5338 should be larger 0.5 [3]
Delta Rm2 = 0.0269 should be lower 0.2 [3]

        :  n :  R2   :  Q2   :     s  :    MAE :  F     
Training:  33: 0.9607: 0.9548:   0.403:   0.296:      758
InvTrain:  34: 0.9203: 0.9115:   0.662:   0.545:      370
Calib   :  14: 0.5768: 0.4468:    1.38:    1.07:       16

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 
+:Nc1cc(C)ccc1OC                                    :    37.60226:     -2.0500:     -2.7924:      0.7424:  0/ 52: 120-71-8
+:Nc1cccc2ncccc12                                   :    37.96573:     -2.0000:     -2.7272:      0.7272:  0/ 56: 611-34-7
+:Nc4cccc1c4c2cccc3cccc1c23                         :    70.58583:      2.8800:      3.1217:     -0.2417:  0/ 88: 13177-27-0
+:Nc1ccc2nc3c(nc2c1)cccc3N                          :    59.97519:      0.7500:      1.2192:     -0.4692:  0/ 84: 28124-29-0
+:Nc4ccc2c1ccccc1c3cccc4c23                         :    70.58583:      3.3100:      3.1217:      0.1883:  0/ 88: 2693-46-1
+:Nc1ccc(cc1O)[N+]([O-])=O                          :    37.58884:     -2.5200:     -2.7948:      0.2748:  0/ 74: 121-88-0
+:Oc1ccc2c3ccc(N)cc3Cc2c1                           :    57.54050:      0.4100:      0.7826:     -0.3726:  0/ 80: 1953-38-4
+:Nc1ccc2nc3ccccc3nc2c1                             :    55.97797:      0.5500:      0.5025:      0.0475:  0/ 76: 2876-23-5
+:O=[N+]([O-])c1cc(ccc1N)[N+]([O-])=O               :    41.85563:     -2.0000:     -2.0297:      0.0297:  0/100: 97-02-9
+:Fc1ccc(N)c(F)c1                                   :    38.99866:     -2.7000:     -2.5420:     -0.1580:  0/ 52: 367-25-9
+:Cc1cc(ccc1N)c2ccc(N)c(C)c2                        :    54.68305:      0.0100:      0.2703:     -0.2603:  0/ 88: 119-93-7
+:Nc1ccc(Cl)cc1                                     :    43.32576:     -2.5200:     -1.7661:     -0.7539:  0/ 44: 106-47-8
+:Nc1cc2ccc3ccccc3c2cc1                             :    66.36541:      2.4600:      2.3650:      0.0950:  0/ 76: 3366-65-2
+:CC(=O)Nc1ccc2c(c1)Cc3cc(N)ccc23                   :    59.44575:      1.1800:      1.1242:      0.0558:  0/102: 6957-50-2
+:Nc1cc2nc3cc(N)ccc3nc2cc1                          :    59.10323:      1.1200:      1.0628:      0.0572:  0/ 84: 7704-40-7
+:Nc2cccc1nc3c(nc12)cccc3N                          :    52.49886:      0.2000:     -0.1214:      0.3214:  0/ 84: 16582-03-9
+:Nc2ccccc2c1ccccc1                                 :    43.01755:     -1.4900:     -1.8214:      0.3314:  0/ 64: 90-41-5
+:Nc2cccc1c3ccccc3Cc12                              :    56.85665:      0.4300:      0.6600:     -0.2300:  0/ 72: 6344-63-4
+:Nc3ccc4c2cccc1cccc(c12)c4c3                       :    75.02492:      3.8000:      3.9176:     -0.1176:  0/ 92: 5869-25-0
+:Nc1cc(ccc1)c2ccc(cc2)[N+]([O-])=O                 :    56.85061:      0.6900:      0.6589:      0.0311:  0/102: 53059-29-3
+:Nc1ccc(Br)cc1                                     :    39.63034:     -2.7000:     -2.4287:     -0.2713:  0/ 44: 106-40-1
+:Nc1cc(Cl)ccc1O                                    :    36.76351:     -3.0000:     -2.9428:     -0.0572:  0/ 48: 95-85-2
+:CCc1cc(ccc1N)Cc2ccc(N)c(CC)c2                     :    45.03497:     -0.9900:     -1.4597:      0.4697:  0/100: 19900-65-3
+:Nc1ccc(cc1)c2cc(ccc2)[N+]([O-])=O                 :    56.85061:      1.0200:      0.6589:      0.3611:  0/102: 1141-29-3
+:Nc1ccc(cc1)c2ccc(cc2)[N+]([O-])=O                 :    56.85061:      1.0400:      0.6589:      0.3811:  0/102: 1211-40-1
+:Fc2cc(Cc1ccc(N)c(F)c1)ccc2N                       :    54.52141:      0.2300:      0.2413:     -0.0113:  0/ 92: 13824-23-2
+:Nc1cc2ccccc2nc1                                   :    42.06887:     -3.1400:     -1.9915:     -1.1485:  0/ 56: 580-17-6
+:Nc2ccc3ccc1ccccc1c3c2                             :    69.88689:      3.7700:      2.9964:      0.7736:  0/ 76: 1892-54-2
+:Nc1cc(ccc1)c2ccc(N)cc2                            :    54.70637:      0.2000:      0.2744:     -0.0744:  0/ 76: 32316-90-8
+:Nc2cccc3Nc1ccccc1c23                              :    46.79703:     -1.4200:     -1.1437:     -0.2763:  0/ 72: 18992-64-8
+:Nc4cc2c(ccc1ccccc12)c3ccccc34                     :    64.32646:      1.8300:      1.9994:     -0.1694:  0/100: 2642-98-0
+:Nc4ccc1ccc2cccc3ccc4c1c23                         :    62.06392:      1.4300:      1.5937:     -0.1637:  0/ 88: 1606-67-3
+:CC(C)c1cc(ccc1N)Cc2ccc(N)c(c2)C(C)C               :    43.92916:     -1.7700:     -1.6580:     -0.1120:  0/116: 19900-66-4
-:Brc1ccc2c3ccc(N)cc3Cc2c1                          :    66.80018:      2.6200:      2.4429:      0.1771:  1/ 80: 6638-60-4
-:Nc2cccc1ccccc12                                   :    40.54562:     -0.6000:     -2.2646:      1.6646:  0/ 56: 134-32-7
-:Nc1ccc2cc3ccccc3cc2c1                             :    66.36541:      2.6200:      2.3650:      0.2550:  0/ 76: 613-13-8
-:Nc1cccc2cccnc12                                   :    43.51377:     -1.1400:     -1.7324:      0.5924:  0/ 56: 578-66-5
-:Nc1ccc2ccccc2c1                                   :    44.64876:     -0.6700:     -1.5289:      0.8589:  0/ 56: 91-59-8
-:Cc1cc(C)c(N)cc1C                                  :    40.44086:     -1.3200:     -2.2834:      0.9634:  1/ 56: 137-17-7
-:Cc1ccc(N)c(C)c1                                   :    39.50985:     -2.2200:     -2.4504:      0.2304:  0/ 52: 95-68-1
-:Nc2ccccc2c1ccc(cc1)[N+]([O-])=O                   :    48.36454:     -0.6200:     -0.8627:      0.2427:  0/ 98: 6272-52-2
-:Nc2ccccc2c1ccccc1N                                :    43.43246:     -1.5200:     -1.7470:      0.2270:  0/ 68: 1454-80-4
-:Nc3cccc2c3ccc1ccccc12                             :    62.26227:      2.3800:      1.6293:      0.7507:  0/ 76: 4176-53-8
-:Cc1cc(N)c(C)cc1                                   :    39.50985:     -2.4000:     -2.4504:      0.0504:  0/ 52: 95-78-3
-:Cc1ccc(O)c(N)c1                                   :    37.93051:     -2.1000:     -2.7335:      0.6335:  0/ 52: 95-84-1
-:Nc1ccc(cc1)Sc2ccc(N)cc2                           :    49.41722:      0.3100:     -0.6739:      0.9839:  5/ 80: 139-65-1
-:Nc2ccccc2c1cc(ccc1)[N+]([O-])=O                   :    48.36454:     -0.8900:     -0.8627:     -0.0273:  0/ 98: 34862-87-8
-:Nc4ccc3cccc2c1ccccc1c4c23                         :    70.58583:      3.3500:      3.1217:      0.2283:  0/ 88: 13177-25-8
-:Nc2ccc(CCc1ccc(N)cc1)cc2                          :    46.45854:     -2.1500:     -1.2044:     -0.9456:  0/ 84: 621-95-4
-:Fc1ccc(N)cc1                                      :    30.28513:     -3.3200:     -4.1044:      0.7844:  0/ 44: 371-40-4
-:Nc1cc2ccc3cccc4ccc(c1)c2c34                       :    70.13831:      3.5000:      3.0415:      0.4585:  0/ 92: 1732-23-6
-:Clc1cc(N)cc(Cl)c1N                                :    50.72129:     -0.6900:     -0.4401:     -0.2499:  1/ 56: 609-20-1
-:Nc1ccc(OC)cc1C                                    :    39.16762:     -3.0000:     -2.5117:     -0.4883:  1/ 52: 102-50-1
-:Nc1cc(ccc1)c2ccccc2[N+]([O-])=O                   :    47.43249:     -1.3000:     -1.0298:     -0.2702:  1/ 98: 96187-18-7
-:Nc2ccc(SSc1ccc(N)cc1)cc2                          :    44.01652:     -1.0300:     -1.6423:      0.6123: 10/ 84: 722-27-0
-:Nc1c(cc(cc1Br)[N+]([O-])=O)[N+]([O-])=O           :    47.45145:     -0.5400:     -1.0264:      0.4864:  1/108: 1817-73-8
-:Nc1cc(N)ccc1CCCC                                  :    32.85327:     -2.7000:     -3.6439:      0.9439:  1/ 60: 00-00-02
-:Nc2cccc1nc3cccc(N)c3nc12                          :    51.70439:      0.0400:     -0.2638:      0.3038:  0/ 84: 102877-14-5
-:Nc1ccccc1Cl                                       :    33.49588:     -3.0000:     -3.5287:      0.5287:  1/ 40: 95-51-2
-:[O-][N+](=O)c1c2ccccc2ccc1N                       :    44.65680:     -1.1700:     -1.5275:      0.3575:  1/ 86: 606-57-5
-:Nc2ccc(Oc1ccccc1)cc2                              :    51.88379:      0.3800:     -0.2317:      0.6117:  0/ 72: 139-59-3
-:[O-][N+](=O)c1ccc2c(c1)Cc3cc(N)ccc23              :    65.78941:      3.0000:      2.2617:      0.7383:  1/110: 1214-32-0
-:[O-][N+](=O)c1ccc(N)c2ccccc12                     :    43.26400:     -1.7700:     -1.7772:      0.0072:  1/ 90: 776-34-1
-:Nc1cc2c3ccccc3Nc2cc1                              :    47.98033:     -0.4800:     -0.9316:      0.4516:  0/ 72: 6377-12-4
-:Nc1cc(Cl)ccc1N                                    :    43.74067:     -0.4900:     -1.6917:      1.2017:  0/ 48: 95-83-0
-:Nc2cccc1cc3ccccc3cc12                             :    62.26227:      1.1800:      1.6293:     -0.4493:  0/ 76: 610-49-1
-:Nc2c3ccccc3cc1ccccc12                             :    62.26227:      0.8700:      1.6293:     -0.7593:  0/ 76: 779-03-3
#:CCOc1ccc(N)cc1                                    :    37.91931:     -2.3000:     -2.7355:      0.4355:  0/ 52: 156-43-4
#:Nc4cc2cccc1ccc3cccc4c3c12                         :    59.14408:      3.1600:      1.0701:      2.0899:  0/ 88: 17075-03-5
#:Nc1cc2c3ccccc3Cc2cc1                              :    60.95979:      0.8900:      1.3957:     -0.5057:  0/ 72: 6344-66-7
#:Nc1ccc(cc1Cl)c2ccc(N)c(Cl)c2                      :    67.29611:      0.8100:      2.5318:     -1.7218:  1/ 88: 91-94-1
#:Nc1ccc2c3ccccc3Cc2c1                              :    60.95979:      1.9300:      1.3957:      0.5343:  0/ 72: 153-78-6
#:Nc1ccc2c3ccccc3Nc2c1                              :    47.98033:      0.6000:     -0.9316:      1.5316:  0/ 72: 4539-51-9
#:CC(C)c1ccc(N)cc1N                                 :    35.32301:     -3.0000:     -3.2011:      0.2011:  0/ 60: 00-00-01
#:Nc2ccc(Cc1ccc(N)cc1)cc2                           :    47.85878:     -1.6000:     -0.9534:     -0.6466:  0/ 80: 101-77-9
#:Nc1cc(ccc1)c2cc(N)ccc2                            :    54.70637:     -1.3000:      0.2744:     -1.5744:  0/ 76: 2050-89-7
#:Nc2ccccc2c1ccc(N)cc1                              :    46.14281:     -0.9200:     -1.2610:      0.3410:  0/ 72: 492-17-1
#:Nc1ccc(cc1)Oc2ccc(N)cc2                           :    55.00905:     -1.1400:      0.3287:     -1.4687:  0/ 80: 101-80-4
#:Nc1ccc(cc1)c2ccc(N)cc2                            :    54.70637:     -0.3900:      0.2744:     -0.6644:  0/ 76: 92-87-5
#:Nc1ccc(Cl)cc1[N+]([O-])=O                         :    39.17714:     -2.2200:     -2.5100:      0.2900:  1/ 74: 89-63-4
#:Nc1ccc2nc3cc(N)ccc3nc2c1                          :    59.10323:      3.9700:      1.0628:      2.9072:  0/ 84: 120209-97-4
