Optimization Method of an Antibreast Cancer Drug Candidate Based on Machine Learning

Table 4

The predicted values for best-performance candidate’s operating variables.

Descriptor	Normalized	Real
ALogP	0.796372	22.52675
ALogp2	0.565526	301.9008
nC	0.911078	80.17483
ATSc1	0.49451	2.244443
ATSc2	0.939863	2.221841
ATSc3	0.15546	0.141572
ATSc4	0.452555	1.233483
ATSc5	0.454323	1.587603
BCUTc-1l	0.086871	0.020243
BCUTc-1h	0.197627	0.09002
BCUTp-1l	0.348526	1.416559
BCUTp-1h	0.30613	2.687486
C1SP2	0.842156	16.84312
C3SP2	0.44475	5.337003
SCH-7	0.570198	1.226224
VCH-5	0.136673	0.066583
VCH-7	0.284164	0.471843
SC-5	0.90026	2.358201
VC-4	0.678221	0.33911
VC-5	0.476908	0.706329
SPC-4	0.223485	4.435693
SPC-6	0.734395	25.70635
VPC-5	0.126582	1.515056
VPC-6	0.017549	0.319702
CrippenLogP	0.908239	23.01173
ECCEN	0.868879	13130.5
ndssC	0.095972	2.687217
SHBd	0.814323	14.78969
SHBint5	0.536753	51.89493
SHBint6	0.493409	88.24471
SHBint10	0.622465	71.61779
SHsOH	0.680758	1.868451
SHaaCH	0.943556	9.03814
SHCsats	0.361675	16.73021
SHCsatu	0.005772	0.112306
SaaCH	0.522805	20.98883
SdssC	0.131028	4.567775
SaasC	0.472381	10.71859
SsOH	0.945776	62.06689
minHBd	0.004693	0.004157
minHBa	0.381193	6.144505
minHBint5	0.414706	5.288915
minHBint6	0.647892	5.650089
minHBint7	0.123079	1.481101
minHBint10	0.785248	9.487377
minHsOH	0.825143	0.730969
minHCsats	0.59855	0.663469
minHCsatu	0.105526	0.118007
minssCH2	0.889895	2.358533
mindssC	0.268325	1.054303
minsssN	0.735504	2.011435
minsOH	0.967622	11.35247
mindO	0.231127	3.32619
minssO	0.222965	1.499747
maxHBd	0.573001	0.488639
maxHBint5	0.502949	5.811736
maxHBint7	0.117421	1.2678
maxHBint8	0.185541	1.72333
maxHsOH	0.609498	0.519763
maxHCsats	0.973025	1.252399
maxsssCH	0.255134	0.249398
maxdssC	0.322333	0.754448
maxdsN	0.148611	0.763495
maxsOH	0.982069	12.24723
maxssO	0.754777	5.077492
maxsF	0.375781	5.816332
hmin	0.202651	0.19802
gmin	0.196719	1.518661
LipoaffinityIndex	0.351299	9.693234
MAXDN	0.916639	5.952869
MAXDP	0.688238	4.738658
MAXDP2	0.41876	2.882345
ETA_Epsilon_1	0.744645	0.275913
ETA_dEpsilon_D	0.389612	0.062396
ETA_Shape_Y	0.912192	0.399887
ETA_BetaP_s	0.60827	0.118229
ETA_EtaP_F	0.156509	0.243636
nHBAcc	0.763162	50.36871
nAtomLAC	0.886048	15.94887
MDEC-14	0.861766	4.024826
MDEC-22	0.385049	13.60019
MDEC-23	0.253417	13.6896
MDEC-24	0.187219	2.285725
MDEC-33	0.722608	35.96141
MDEO-11	0.339665	1.592459
MDEO-12	0.690197	2.438236
MLFER_A	0.884812	7.618233
MLFER_BH	0.682306	15.75445
MLFER_S	0.983677	20.57753
TopoPSA	0.810281	968.5693
WTPT-3	0.939527	169.2643
WTPT-4	0.836226	42.47587
WTPT-5	0.580833	73.03263
XLogP	0.921274	16.46778
kappam3	0.591715	38.51945
phi	0.069879	4.911113
LDI	0.839175	0.266858
Mnc	0.401081	0.122731
QNss	0.717554	3.800167
QCss	0.401335	0.675045
QHss	0.816212	1.412047
Qmin	0.458487	0.197608
QOmin	0.902885	0.557983
QNmin	0.399317	0.186082
QOmax	0.2189	0.111201
QNmax	0.733215	0.462658
QCmax	0.219663	0.114005
QHmax	0.309301	0.08877
mChi1	0.70787	0.059461
knotp	0.463493	3.682452
Chiv3	0.504351	12.68139
dchi0	0.531787	14.54385
Chiv5ch	0.373625	0.159538
Chiv6ch	0.813352	0.252139
knotpv	0.332321	1.601785
naccr	0.252895	8.092637
PC6	0.68057	207.574
S17	0.617016	13.29916
S25	0.41233	3.873014
S34	0.471534	30.94445
Smax11	0.012002	0.028529
Smax16	0.270107	0.819234
Smax24	0.166683	0.618393
Smax35	0.118755	0.798862
Smin8	0.95032	2.519298
Smin12	0.345704	1.386271
Smin15	0.094406	0.351002
Smin24	0.795928	2.952893
Smin33	0.561019	6.58187
Smin34	0.555043	7.947103
Smin35	0.727286	4.891723
Scar	0.881448	89.12223
Smax	0.089706	1.067416
Smin	0.953752	6.591381
GATSm1	0.812402	1.001692
GATSm2	0.634299	0.793508
GATSm3	0.120694	0.223285
GATSm4	0.510951	0.973362
GATSm5	0.049626	0.135925
GATSm8	0.100571	0.559475
GATSv1	0.961747	0.951168
GATSv3	0.282006	0.472642
GATSe1	0.927808	0.905541
GATSe5	0.599223	1.181668
GATSe7	0.23859	1.199867
GATSe8	0.078374	0.43999
GATSp3	0.437899	0.708521
GATSp4	0.924518	1.591095
GATSp7	0.980757	4.932225
TPSA1	0.606654	694.4674
slogPVSA0	0.062831	13.0085
slogPVSA1	0.216952	76.48269
slogPVSA2	0.700064	67.12981
MRVSA5	0.64033	57.65721
MRVSA6	0.374169	51.50251
PEOEVSA1	0.302775	42.13574
PEOEVSA5	0.643223	105.9755
PEOEVSA6	0.965518	159.7043
PEOEVSA7	0.010657	0.809047
PEOEVSA8	0.929568	51.26194
EstateVSA1	0.420173	90.7544
EstateVSA4	0.150524	17.979
EstateVSA7	0.617028	85.38316
VSAEstate1	0.916056	260.2258
VSAEstate2	0.469295	61.3763
VSAEstate4	0.182115	5.816037
VSAEstate7	0.434015	9.820449
MATSm1	0.259205	0.199588
MATSm3	0.55142	0.600496
MATSm5	0.41914	0.43381
MATSm6	0.11384	0.224834
MATSm7	0.309463	0.536608
MATSm8	0.835615	8.049475
MATSv1	0.691362	0.486719
MATSv3	0.421519	0.464936
MATSv5	0.803173	1.224839
MATSv8	0.974739	10.77086
MATSe1	0.044383	0.029914
MATSe3	0.858027	0.967855
MATSe5	0.820808	0.897964
MATSe8	0.84285	8.119175
MATSp1	0.618676	0.638474
MATSp3	0.031658	0.035141
MATSp4	0.995234	1.393328
MATSp5	0.310054	0.464771
MATSp6	0.950285	1.76563
MATSp7	0.401141	0.920218
ATSv5	0.422807	1.369895
ATSe5	0.526873	1.836152
ATSp4.1	0.970895	2.954435
ATSp5.1	0.441556	1.408123
J	0.517201	2.905116
BertzCT	0.331505	0.429631
IDE	0.017944	0.054297
LogP	0.809566	20.63664
LogP2	0.935064	170.3864
Hy	0.258499	0.832883
CIC1	0.531694	2.274054
CIC3	0.195279	0.597359
CIC4	0.947302	2.624027
CIC6	0.315254	0.833533
SIC1	0.534191	0.238783
SIC2	0.548336	0.223173
SIC3	0.93592	0.379048
IC1	0.62343	1.283018
IC2	0.961285	2.260943
IC3	0.605757	1.788194
bcutm13	0.686797	0.80836
bcutm12	0.096662	0.106618
bcutm9	0.662882	0.380495
bcutm3	0.045307	0.169084
bcutm2	0.449717	3.285183
bcutv4	0.772798	0.863988
bcutv1	0.57612	0.338759
bcute12	0.330634	0.366674
bcute10	0.721806	0.510317
bcute9	0.529904	0.349736
bcute4	0.370874	0.411299
bcute2	0.741989	0.470421
bcute1	0.128208	0.061027
bcutp12	0.873497	0.828075
bcutp9	0.541204	0.357195
bcutp5	0.669777	0.953092
bcutp1	0.884249	0.579183