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


Optimization based on the traditional correlation coefficient (r2)


SMILES is used in the model
Data from SMILES-file (#TrainingSet.txt)
Threshold=1
The number of active SMILES attributes (ASA) =60



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

Defect of Split = 11.7385

Intercept (c0) and slope (c1) calculated for each set individually:
Training set   : c0=  -8.48177 c1=   1.08180
InvTraining set: c0=  -6.27318 c1=   0.80577
Calibration set: c0=  -6.68818 c1=   0.84686

Slope and intesept calculated with subtraining set give the model:

Endpoint =  -8.4817673 ( 0.1175347) +    1.0818003 ( 0.0153614) * DCW(1,10)

Statistical characteristics of the model:

N is the number of compounds in the set;
R is correlation coefficient;
Q is cross-validated correlation coefficient;
CCC is concordance correlation coefficient;
IIC is index of ideality of correlation;
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 
                                 :      24:      24:      23
                                 :  0.9113:  0.9073:  0.8378
                                1:  0.0022:  0.0556:  0.0003
                                2:  0.0112:  0.0211:  0.0075
                                3:  0.0112:  0.1948:  0.2203
                                4:  0.0365:  0.0122:  0.0077
                                5:  0.0003:  0.0001:  0.0170
                                6:  0.0017:  0.0000:  0.0010
                                7:  0.0265:  0.2013:  0.0498
                                8:  0.0213:  0.0459:  0.0006
                                9:  0.0343:  0.0073:  0.0011
                               10:  0.0512:  0.0598:  0.0221
Rr2, i.e. average randomized R   :  0.0196:  0.0598:  0.0327
   CRp2=R*sqrt(R2-Rr2) [1]       :  0.9014:  0.8768:  0.8213:

 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
[4] I-Kuei Lin, L. A concordance correlation coefficient to
    evaluate reproducibility (1989) Biometrics, 45 (1), 255-268.
[5] Toropova, A.P.,Toropov, A.A. The index of ideality of correlation:
    A criterion of predictability of QSAR models for skin permeability?
    (2016) Science of the Total Environment, . Article in Press.

The range of endpoint:
Min= -3.1 Max=  4.0 Middle=  0.4

n           =      23
r2          =    0.8378
r02         =    0.8370
rr02        =    0.8371
(r2-r02)/r2 =    0.0010 should be < 0.1 [1]
(r2-rr02)/r2=    0.0008 should be < 0.1 [1]
k           =    1.0701 should be 0.85 <  k < 1.15 [1]
kk          =    0.7822 should be 0.85 < kk < 1.15 [1]
Rm2(test)   =    0.8140 should be > 0.5 [2]

n           =      23
r2          =    0.8378
r02         =    0.8371
rr02        =    0.8370
(r2-r02)/r2 =    0.0008 should be < 0.1 [1]
(r2-rr02)/r2=    0.0010 should be < 0.1 [1]
k           =    0.7822 should be 0.85 <  k < 1.15 [1]
kk          =    1.0701 should be 0.85 < kk < 1.15 [1]
R*m2(test)  =    0.8157 should be > 0.5 [2]

Average Rm2 = 0.8149 should be larger 0.5 [3]
Delta Rm2 = 0.0017 should be lower 0.2 [3]

        :  n :  R2   :  CCC  :  IIC  :  Q2   :     s  :    MAE :  F     
Training:  24: 0.9113: 0.9536: 0.6819: 0.8949:   0.673:   0.524:      226
InvTrain:  24: 0.9073: 0.9241: 0.9388: 0.8881:   0.717:   0.575:      215
Calib   :  23: 0.8378: 0.9038: 0.8361: 0.8070:   0.896:   0.683:      108

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

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(1,10):        Expr:        Calc:   Expr-Calc:Blk/All: ID 
+:Nc4cccc1c4c2cccc3cccc1c23                         :    10.83909:      2.8800:      3.2440:     -0.3640:  0/ 49: 13177-27-0
+:Nc1cccc2cccnc12                                   :     6.24245:     -1.1400:     -1.7287:      0.5887:  0/ 29: 578-66-5
+:Nc1ccc2ccccc2c1                                   :     6.02707:     -0.6700:     -1.9617:      1.2917:  0/ 29: 91-59-8
+:Cc1cc(C)c(N)cc1C                                  :     5.33105:     -1.3200:     -2.7146:      1.3946:  0/ 31: 137-17-7
+:Nc1ccc2c3ccccc3Nc2c1                              :     7.98855:      0.6000:      0.1602:      0.4398:  0/ 39: 4539-51-9
+:Cc1ccc(O)c(N)c1                                   :     5.46770:     -2.1000:     -2.5668:      0.4668:  0/ 29: 95-84-1
+:Nc1ccc(cc1)Sc2ccc(N)cc2                           :     8.36578:      0.3100:      0.5683:     -0.2583:  0/ 45: 139-65-1
+:CC(C)c1ccc(N)cc1N                                 :     5.31114:     -3.0000:     -2.7362:     -0.2638:  0/ 33: 00-00-01
+:Fc1ccc(N)c(F)c1                                   :     5.44927:     -2.7000:     -2.5867:     -0.1133:  0/ 29: 367-25-9
+:Nc4ccc3cccc2c1ccccc1c4c23                         :    10.83909:      3.3500:      3.2440:      0.1060:  0/ 49: 13177-25-8
+:Nc1ccc(Cl)cc1                                     :     5.84314:     -2.5200:     -2.1607:     -0.3593:  0/ 23: 106-47-8
+:Nc1cc(ccc1)c2cc(N)ccc2                            :     7.47321:     -1.3000:     -0.3972:     -0.9028:  0/ 43: 2050-89-7
+:Nc1ccc(OC)cc1C                                    :     6.00749:     -3.0000:     -1.9829:     -1.0171:  0/ 27: 102-50-1
+:Nc1cc(N)ccc1CCCC                                  :     4.89177:     -2.7000:     -3.1898:      0.4898:  0/ 31: 00-00-02
+:Nc3ccc4c2cccc1cccc(c12)c4c3                       :    11.24591:      3.8000:      3.6841:      0.1159:  0/ 53: 5869-25-0
+:Nc1ccc(Br)cc1                                     :     5.27687:     -2.7000:     -2.7732:      0.0732:  0/ 23: 106-40-1
+:Nc1cc(Cl)ccc1O                                    :     5.48821:     -3.0000:     -2.5446:     -0.4554:  0/ 25: 95-85-2
+:Nc1ccc(cc1OC)c2ccc(N)c(OC)c2                      :     8.08202:      0.1500:      0.2614:     -0.1114:  0/ 55: 119-90-4
+:[O-][N+](=O)c1ccc(N)c2ccccc12                     :     6.54132:     -1.7700:     -1.4054:     -0.3646:  0/ 57: 776-34-1
+:Nc2cccc1nc3ccccc3nc12                             :     8.35034:     -0.0100:      0.5516:     -0.5616:  0/ 41: 2876-22-4
+:Fc2cc(Cc1ccc(N)c(F)c1)ccc2N                       :     8.10039:      0.2300:      0.2812:     -0.0512:  0/ 53: 13824-23-2
+:Nc1cc2ccccc2nc1                                   :     5.69896:     -3.1400:     -2.3166:     -0.8234:  0/ 29: 580-17-6
+:Nc1cc2c3ccccc3Nc2cc1                              :     7.98855:     -0.4800:      0.1602:     -0.6402:  0/ 39: 6377-12-4
+:Nc1ccc2nc3cc(N)ccc3nc2c1                          :    10.29018:      3.9700:      2.6502:      1.3198:  0/ 47: 120209-97-4
-:Nc1cccc2ncccc12                                   :     5.06175:     -2.0000:     -3.0060:      1.0060:  0/ 29: 611-34-7
-:Nc1ccc2cc3ccccc3cc2c1                             :    10.59359:      2.6200:      2.9784:     -0.3584:  0/ 41: 613-13-8
-:Nc1ccc(cc1Cl)c2ccc(N)c(Cl)c2                      :     8.64920:      0.8100:      0.8749:     -0.0649:  1/ 51: 91-94-1
-:Cc1ccc(N)c(C)c1                                   :     4.81775:     -2.2200:     -3.2699:      1.0499:  0/ 29: 95-68-1
-:Nc1ccc(cc1)c2ccccc2                               :     7.54070:     -0.1400:     -0.3242:      0.1842:  0/ 37: 92-67-1
-:Oc1ccc2c3ccc(N)cc3Cc2c1                           :     9.00389:      0.4100:      1.2586:     -0.8486:  2/ 45: 1953-38-4
-:Cc1cc(N)c(C)cc1                                   :     4.81775:     -2.4000:     -3.2699:      0.8699:  0/ 29: 95-78-3
-:Cc1cc(ccc1N)c2ccc(N)c(C)c2                        :     7.57764:      0.0100:     -0.2843:      0.2943:  0/ 51: 119-93-7
-:Nc2ccccc2c1cc(ccc1)[N+]([O-])=O                   :     7.49151:     -0.8900:     -0.3774:     -0.5126:  0/ 61: 34862-87-8
-:Nc2cc3ccccc3c1ccccc12                             :     9.95638:      2.9800:      2.2890:      0.6910:  0/ 41: 947-73-9
-:Clc1cc(N)cc(Cl)c1N                                :     7.17090:     -0.6900:     -0.7243:      0.0343:  1/ 31: 609-20-1
-:Nc2ccccc2c1ccc(N)cc1                              :     6.00728:     -0.9200:     -1.9831:      1.0631:  0/ 39: 492-17-1
-:Nc1ccc(cc1)Oc2ccc(N)cc2                           :     6.99977:     -1.1400:     -0.9094:     -0.2306:  1/ 45: 101-80-4
-:Nc2cccc1c3ccccc3Cc12                              :     8.40792:      0.4300:      0.6139:     -0.1839:  1/ 39: 6344-63-4
-:FC(F)(F)c1cc(N)ccc1                               :     6.70135:     -0.8000:     -1.2322:      0.4322:  2/ 37: 98-16-8
-:Nc1cc(ccc1)c2ccc(cc2)[N+]([O-])=O                 :     8.20524:      0.6900:      0.3947:      0.2953:  0/ 65: 53059-29-3
-:CCc1cc(ccc1N)Cc2ccc(N)c(CC)c2                     :     6.63068:     -0.9900:     -1.3087:      0.3187:  0/ 57: 19900-65-3
-:Nc1ccc(cc1)c2ccc(N)cc2                            :     7.47321:     -0.3900:     -0.3972:      0.0072:  0/ 43: 92-87-5
-:Nc1cc(Cl)ccc1N                                    :     6.30132:     -0.4900:     -1.6650:      1.1750:  0/ 25: 95-83-0
-:Nc2ccc3ccc1ccccc1c3c2                             :    11.86419:      3.7700:      4.3529:     -0.5829:  0/ 41: 1892-54-2
-:Nc2cccc1cc3ccccc3cc12                             :     9.95638:      1.1800:      2.2890:     -1.1090:  0/ 41: 610-49-1
-:Nc2c3ccccc3cc1ccccc12                             :     9.95638:      0.8700:      2.2890:     -1.4190:  0/ 41: 779-03-3
-:Nc2cccc3Nc1ccccc1c23                              :     6.80911:     -1.4200:     -1.1157:     -0.3043:  0/ 39: 18992-64-8
-:Nc4cc2c(ccc1ccccc12)c3ccccc34                     :    10.23149:      1.8300:      2.5867:     -0.7567:  1/ 57: 2642-98-0
#:Brc1ccc2c3ccc(N)cc3Cc2c1                          :    10.39483:      2.6200:      2.7634:     -0.1434:  2/ 45: 6638-60-4
#:Nc1cc(C)ccc1OC                                    :     5.13813:     -2.0500:     -2.9233:      0.8733:  0/ 27: 120-71-8
#:Nc2cccc3Cc1ccccc1c23                              :     7.86569:      1.1300:      0.0273:      1.1027:  1/ 39: 7083-63-8
#:Nc1cc(ccc1)c2cc(ccc2)[N+]([O-])=O                 :     8.20524:     -0.5500:      0.3947:     -0.9447:  0/ 65: 31835-64-0
#:Nc2ccccc2c1ccc(cc1)[N+]([O-])=O                   :     7.49151:     -0.6200:     -0.3774:     -0.2426:  0/ 61: 6272-52-2
#:Nc2ccccc2c1ccccc1N                                :     6.53295:     -1.5200:     -1.4144:     -0.1056:  0/ 35: 1454-80-4
#:Nc3cccc2c3ccc1ccccc12                             :     9.95638:      2.3800:      2.2890:      0.0910:  0/ 41: 4176-53-8
#:Nc1ccc2nc3ccccc3nc2c1                             :    10.35767:      0.5500:      2.7232:     -2.1732:  0/ 41: 2876-23-5
#:O=[N+]([O-])c1cc(ccc1N)[N+]([O-])=O               :     6.13700:     -2.0000:     -1.8428:     -0.1572:  1/ 69: 97-02-9
#:Nc2ccc(Cc1ccc(N)cc1)cc2                           :     6.52617:     -1.6000:     -1.4218:     -0.1782:  0/ 45: 101-77-9
#:Nc2cc4cccc3c1ccccc1c(c2)c34                       :    12.09159:      3.2300:      4.5989:     -1.3689:  1/ 53: 13177-26-9
#:Nc2ccc(CCc1ccc(N)cc1)cc2                          :     6.52621:     -2.1500:     -1.4217:     -0.7283:  0/ 47: 621-95-4
#:Nc1cc2ccc3ccccc3c2cc1                             :    10.59359:      2.4600:      2.9784:     -0.5184:  0/ 41: 3366-65-2
#:Nc1c(cc(cc1Br)[N+]([O-])=O)[N+]([O-])=O           :     6.76986:     -0.5400:     -1.1581:      0.6181:  1/ 75: 1817-73-8
#:Nc2ccccc2c1ccccc1                                 :     6.07477:     -1.4900:     -1.9101:      0.4201:  0/ 33: 90-41-5
#:Nc1ccccc1Cl                                       :     4.67032:     -3.0000:     -3.4294:      0.4294:  1/ 19: 95-51-2
#:Nc1ccc(cc1)C2CCCCC2                               :     6.46027:     -1.2400:     -1.4930:      0.2530:  3/ 37: 6373-50-8
#:Nc2ccc(Oc1ccccc1)cc2                              :     7.06726:      0.3800:     -0.8364:      1.2164:  1/ 39: 139-59-3
#:[O-][N+](=O)c1ccc2c(c1)Cc3cc(N)ccc23              :     9.76621:      3.0000:      2.0833:      0.9167:  0/ 71: 1214-32-0
#:Nc1ccc(cc1)c2ccc(cc2)[N+]([O-])=O                 :     8.20524:      1.0400:      0.3947:      0.6453:  0/ 65: 1211-40-1
#:Nc1cc(ccc1)c2ccc(N)cc2                            :     7.47321:      0.2000:     -0.3972:      0.5972:  0/ 43: 32316-90-8
#:Nc4ccc1ccc2cccc3ccc4c1c23                         :    10.83909:      1.4300:      3.2440:     -1.8140:  0/ 49: 1606-67-3
#:CC(C)c1cc(ccc1N)Cc2ccc(N)c(c2)C(C)C               :     6.37150:     -1.7700:     -1.5891:     -0.1809:  0/ 69: 19900-66-4
