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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL301

deactivated ARFF Publicly available Visibility: public Uploaded 15-07-2016 by Noureddin Sadawi
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This dataset contains QSAR data (from ChEMBL version 17) showing activity values (unit is pseudo-pCI50) of several compounds on drug target ChEMBL_ID: CHEMBL301 (TID: 11678), and it has 2577 rows and 280 features (not including molecule IDs and class feature: molecule_id and pXC50). The features represent Molecular Descriptors which were generated from SMILES strings. Missing value imputation was applied to this dataset (By choosing the Median). Feature selection was also applied.

282 features

pXC50 (target)	numeric	563 unique values 0 missing
molecule_id (row identifier)	nominal	2577 unique values 0 missing
SM07_EA.dm.	numeric	182 unique values 0 missing
SddssS	numeric	257 unique values 0 missing
ATSC8i	numeric	1323 unique values 0 missing
NddssS	numeric	3 unique values 0 missing
nAB	numeric	28 unique values 0 missing
S.110	numeric	3 unique values 0 missing
MATS2i	numeric	567 unique values 0 missing
P_VSA_s_1	numeric	8 unique values 0 missing
SM04_AEA.bo.	numeric	789 unique values 0 missing
nSO2N	numeric	3 unique values 0 missing
ATS8m	numeric	1311 unique values 0 missing
Eta_sh_x	numeric	75 unique values 0 missing
SpMax4_Bh.p.	numeric	784 unique values 0 missing
Eig01_AEA.ed.	numeric	694 unique values 0 missing
GATS3s	numeric	726 unique values 0 missing
SpMax_AEA.ed.	numeric	694 unique values 0 missing
SM05_AEA.bo.	numeric	819 unique values 0 missing
nR06	numeric	7 unique values 0 missing
ATSC8v	numeric	2306 unique values 0 missing
Eig01_EA.bo.	numeric	690 unique values 0 missing
Wap	numeric	1850 unique values 0 missing
SM11_AEA.ri.	numeric	690 unique values 0 missing
SM03_EA.ed.	numeric	468 unique values 0 missing
SpDiam_EA.bo.	numeric	692 unique values 0 missing
SM11_EA.bo.	numeric	1357 unique values 0 missing
SpMax_EA.bo.	numeric	690 unique values 0 missing
SM14_EA.bo.	numeric	1397 unique values 0 missing
NaaNH	numeric	4 unique values 0 missing
SM05_EA	numeric	125 unique values 0 missing
Eig01_AEA.bo.	numeric	570 unique values 0 missing
SM07_AEA.ed.	numeric	1061 unique values 0 missing
SpMax_AEA.bo.	numeric	570 unique values 0 missing
IVDM	numeric	450 unique values 0 missing
D.Dtr10	numeric	406 unique values 0 missing
CATS2D_04_DL	numeric	15 unique values 0 missing
D.Dtr05	numeric	1625 unique values 0 missing
Eig05_AEA.ri.	numeric	972 unique values 0 missing
Eig01_EA.ed.	numeric	1063 unique values 0 missing
SAacc	numeric	1286 unique values 0 missing
SM10_AEA.dm.	numeric	1063 unique values 0 missing
SM13_EA.dm.	numeric	157 unique values 0 missing
SpMax_EA.ed.	numeric	1063 unique values 0 missing
SM15_EA.dm.	numeric	152 unique values 0 missing
MATS1m	numeric	271 unique values 0 missing
SpMax4_Bh.e.	numeric	734 unique values 0 missing
C.018	numeric	3 unique values 0 missing
CID	numeric	697 unique values 0 missing
nCONN	numeric	3 unique values 0 missing
IDM	numeric	1283 unique values 0 missing
CATS2D_05_LL	numeric	26 unique values 0 missing
SM10_EA.bo.	numeric	1287 unique values 0 missing
Eig01_AEA.dm.	numeric	745 unique values 0 missing
SpMax_AEA.dm.	numeric	745 unique values 0 missing
C.	numeric	179 unique values 0 missing
SpMax1_Bh.m.	numeric	454 unique values 0 missing
C.041	numeric	5 unique values 0 missing
SAdon	numeric	144 unique values 0 missing
SpMax1_Bh.s.	numeric	280 unique values 0 missing
TPSA.NO.	numeric	1105 unique values 0 missing
SM09_EA.bo.	numeric	1284 unique values 0 missing
nN.CO.2	numeric	2 unique values 0 missing
SRW09	numeric	160 unique values 0 missing
Eig01_EA.ri.	numeric	601 unique values 0 missing
SpMax_EA.ri.	numeric	601 unique values 0 missing
Eig05_EA.dm.	numeric	55 unique values 0 missing
C.035	numeric	3 unique values 0 missing
SRW07	numeric	36 unique values 0 missing
SM05_EA.bo.	numeric	967 unique values 0 missing
SpMax2_Bh.s.	numeric	493 unique values 0 missing
SM07_EA.bo.	numeric	1160 unique values 0 missing
N.073	numeric	4 unique values 0 missing
ATSC2s	numeric	2450 unique values 0 missing
CATS2D_04_LL	numeric	24 unique values 0 missing
JGI1	numeric	165 unique values 0 missing
P_VSA_p_3	numeric	2215 unique values 0 missing
P_VSA_v_3	numeric	2215 unique values 0 missing
MPC05	numeric	161 unique values 0 missing
Eig02_AEA.ri.	numeric	698 unique values 0 missing
P_VSA_e_2	numeric	2212 unique values 0 missing
IVDE	numeric	390 unique values 0 missing
MAXDN	numeric	1526 unique values 0 missing
SaaNH	numeric	497 unique values 0 missing
SM15_EA.bo.	numeric	1418 unique values 0 missing
SpMax2_Bh.i.	numeric	355 unique values 0 missing
JGT	numeric	316 unique values 0 missing
nArNHR	numeric	4 unique values 0 missing
nS	numeric	5 unique values 0 missing
C.032	numeric	3 unique values 0 missing
piPC09	numeric	1376 unique values 0 missing
SM03_EA.bo.	numeric	137 unique values 0 missing
P_VSA_i_2	numeric	2200 unique values 0 missing
P_VSA_e_3	numeric	556 unique values 0 missing
SpDiam_AEA.dm.	numeric	757 unique values 0 missing
CATS2D_06_AL	numeric	19 unique values 0 missing
P_VSA_i_1	numeric	32 unique values 0 missing
P_VSA_MR_7	numeric	277 unique values 0 missing
P_VSA_LogP_4	numeric	783 unique values 0 missing
SpMin4_Bh.p.	numeric	619 unique values 0 missing
piPC08	numeric	1318 unique values 0 missing
SpMin4_Bh.e.	numeric	702 unique values 0 missing
SpMax4_Bh.i.	numeric	698 unique values 0 missing
nN.N.1	numeric	2 unique values 0 missing
Eta_B_A	numeric	36 unique values 0 missing
SpMin4_Bh.i.	numeric	701 unique values 0 missing
nR05	numeric	5 unique values 0 missing
SpMin1_Bh.m.	numeric	265 unique values 0 missing
Rperim	numeric	35 unique values 0 missing
CATS2D_03_PL	numeric	5 unique values 0 missing
SM14_AEA.ed.	numeric	1370 unique values 0 missing
MATS3e	numeric	471 unique values 0 missing
nHet	numeric	18 unique values 0 missing
SM12_EA	numeric	1262 unique values 0 missing
SM13_EA	numeric	1298 unique values 0 missing
SM11_EA	numeric	1231 unique values 0 missing
MPC07	numeric	242 unique values 0 missing
N.078	numeric	3 unique values 0 missing
GGI4	numeric	1041 unique values 0 missing
nR10	numeric	5 unique values 0 missing
SM14_EA	numeric	1350 unique values 0 missing
SM13_AEA.ed.	numeric	1342 unique values 0 missing
CATS2D_02_LL	numeric	30 unique values 0 missing
SM12_AEA.ed.	numeric	1312 unique values 0 missing
SM10_EA.dm.	numeric	433 unique values 0 missing
SM08_AEA.bo.	numeric	955 unique values 0 missing
RBF	numeric	156 unique values 0 missing
RFD	numeric	78 unique values 0 missing
SRW05	numeric	10 unique values 0 missing
SsNH2	numeric	584 unique values 0 missing
SM02_EA.dm.	numeric	565 unique values 0 missing
P_VSA_v_2	numeric	1339 unique values 0 missing
SM11_AEA.ed.	numeric	1247 unique values 0 missing
SpMin4_Bh.v.	numeric	617 unique values 0 missing
SpMax2_Bh.p.	numeric	442 unique values 0 missing
D.Dtr06	numeric	2015 unique values 0 missing
SM15_EA	numeric	1380 unique values 0 missing
N.072	numeric	5 unique values 0 missing
SdsN	numeric	181 unique values 0 missing
SM10_EA	numeric	1178 unique values 0 missing
piPC06	numeric	1149 unique values 0 missing
SM05_EA.ed.	numeric	1198 unique values 0 missing
MATS2s	numeric	547 unique values 0 missing
CATS2D_02_PL	numeric	5 unique values 0 missing
SM09_EA	numeric	1162 unique values 0 missing
BLI	numeric	361 unique values 0 missing
X1Av	numeric	142 unique values 0 missing
SpDiam_EA.dm.	numeric	170 unique values 0 missing
Eig01_EA	numeric	556 unique values 0 missing
SM09_AEA.bo.	numeric	556 unique values 0 missing
SpDiam_EA	numeric	556 unique values 0 missing
SpMax_EA	numeric	556 unique values 0 missing
P_VSA_m_4	numeric	50 unique values 0 missing
GATS1p	numeric	688 unique values 0 missing
Eig06_EA.ed.	numeric	1534 unique values 0 missing
SM15_AEA.dm.	numeric	1534 unique values 0 missing
Eig02_EA.bo.	numeric	782 unique values 0 missing
SM12_AEA.ri.	numeric	782 unique values 0 missing
Eig02_AEA.bo.	numeric	672 unique values 0 missing
Eig04_EA.dm.	numeric	83 unique values 0 missing
CATS2D_06_DD	numeric	3 unique values 0 missing
CATS2D_02_AA	numeric	8 unique values 0 missing
SM09_AEA.ed.	numeric	1158 unique values 0 missing
TRS	numeric	41 unique values 0 missing
TPSA.Tot.	numeric	1180 unique values 0 missing
nThiophenes	numeric	3 unique values 0 missing
CATS2D_02_DD	numeric	5 unique values 0 missing
Eig02_EA.ri.	numeric	675 unique values 0 missing
CATS2D_01_LL	numeric	24 unique values 0 missing
Eig01_EA.dm.	numeric	145 unique values 0 missing
SpMax_EA.dm.	numeric	145 unique values 0 missing
P_VSA_MR_2	numeric	365 unique values 0 missing
MATS2e	numeric	592 unique values 0 missing
CATS2D_06_DA	numeric	9 unique values 0 missing
CATS2D_05_PL	numeric	7 unique values 0 missing
N.	numeric	166 unique values 0 missing
Eig06_EA	numeric	931 unique values 0 missing
SM14_AEA.bo.	numeric	931 unique values 0 missing
Eig06_EA.bo.	numeric	1003 unique values 0 missing
nCar	numeric	30 unique values 0 missing
SpDiam_EA.ri.	numeric	616 unique values 0 missing
GGI1	numeric	24 unique values 0 missing
CATS2D_07_DA	numeric	7 unique values 0 missing
CATS2D_02_DL	numeric	11 unique values 0 missing
BIC1	numeric	267 unique values 0 missing
SpMax3_Bh.s.	numeric	664 unique values 0 missing
SpMin3_Bh.e.	numeric	584 unique values 0 missing
MATS1e	numeric	394 unique values 0 missing
Eig06_AEA.ri.	numeric	1006 unique values 0 missing
SM12_EA.dm.	numeric	402 unique values 0 missing
CATS2D_03_LL	numeric	29 unique values 0 missing
CATS2D_02_AP	numeric	6 unique values 0 missing
IC1	numeric	916 unique values 0 missing
SpMax2_Bh.e.	numeric	359 unique values 0 missing
ATS7v	numeric	1273 unique values 0 missing
Eig04_EA.ed.	numeric	1476 unique values 0 missing
SM13_AEA.dm.	numeric	1476 unique values 0 missing
O.060	numeric	6 unique values 0 missing
PW2	numeric	77 unique values 0 missing
Eig06_EA.ri.	numeric	1002 unique values 0 missing
Eta_B	numeric	546 unique values 0 missing
SM06_EA.dm.	numeric	615 unique values 0 missing
MCD	numeric	242 unique values 0 missing
SpMax4_Bh.v.	numeric	798 unique values 0 missing
SpMin3_Bh.i.	numeric	587 unique values 0 missing
MPC10	numeric	371 unique values 0 missing
DBI	numeric	55 unique values 0 missing
TPC	numeric	1260 unique values 0 missing
SM06_EA.ed.	numeric	1269 unique values 0 missing
GATS1m	numeric	451 unique values 0 missing
Eig05_EA.ed.	numeric	1508 unique values 0 missing
SM14_AEA.dm.	numeric	1508 unique values 0 missing
SM08_EA.dm.	numeric	529 unique values 0 missing
SIC1	numeric	298 unique values 0 missing
MPC09	numeric	339 unique values 0 missing
SM04_EA.dm.	numeric	679 unique values 0 missing
CATS2D_04_PL	numeric	6 unique values 0 missing
SpMaxA_EA.ed.	numeric	386 unique values 0 missing
SM07_AEA.bo.	numeric	906 unique values 0 missing
SsCH3	numeric	1224 unique values 0 missing
Eig03_EA.dm.	numeric	110 unique values 0 missing
CATS2D_06_LL	numeric	26 unique values 0 missing
NdO	numeric	6 unique values 0 missing
SNar	numeric	239 unique values 0 missing
ATSC1s	numeric	2243 unique values 0 missing
C.034	numeric	6 unique values 0 missing
ATS8v	numeric	1315 unique values 0 missing
nCsp2	numeric	32 unique values 0 missing
CATS2D_00_DD	numeric	5 unique values 0 missing
CATS2D_00_DP	numeric	5 unique values 0 missing
CATS2D_00_PP	numeric	5 unique values 0 missing
NsNH2	numeric	5 unique values 0 missing
SM08_AEA.ed.	numeric	1094 unique values 0 missing
SM03_EA.ri.	numeric	874 unique values 0 missing
Chi1_AEA.bo.	numeric	1571 unique values 0 missing
Chi1_AEA.dm.	numeric	1571 unique values 0 missing
Chi1_AEA.ed.	numeric	1571 unique values 0 missing
Chi1_AEA.ri.	numeric	1571 unique values 0 missing
Chi1_EA	numeric	1571 unique values 0 missing
SM03_EA.dm.	numeric	89 unique values 0 missing
SpMax3_Bh.v.	numeric	614 unique values 0 missing
SpMin3_Bh.v.	numeric	489 unique values 0 missing
GATS8p	numeric	689 unique values 0 missing
H.047	numeric	32 unique values 0 missing
ATSC1e	numeric	328 unique values 0 missing
Ui	numeric	34 unique values 0 missing
Eig06_AEA.ed.	numeric	1111 unique values 0 missing
SM04_EA.bo.	numeric	855 unique values 0 missing
GATS6p	numeric	632 unique values 0 missing
SpDiam_AEA.ed.	numeric	939 unique values 0 missing
Eig07_AEA.ri.	numeric	1003 unique values 0 missing
CIC1	numeric	1151 unique values 0 missing
Eig07_EA.ed.	numeric	1505 unique values 0 missing
SM02_AEA.ri.	numeric	1505 unique values 0 missing
CATS2D_04_AL	numeric	23 unique values 0 missing
C.030	numeric	3 unique values 0 missing
SM06_EA.bo.	numeric	1008 unique values 0 missing
O.058	numeric	6 unique values 0 missing
Eig08_AEA.ed.	numeric	1132 unique values 0 missing
MATS1s	numeric	369 unique values 0 missing
Eig02_EA.ed.	numeric	1334 unique values 0 missing
SM11_AEA.dm.	numeric	1334 unique values 0 missing
Eig05_EA	numeric	888 unique values 0 missing
SM13_AEA.bo.	numeric	888 unique values 0 missing
PW5	numeric	81 unique values 0 missing
SM08_EA	numeric	1072 unique values 0 missing
X2Av	numeric	121 unique values 0 missing
SM05_EA.dm.	numeric	176 unique values 0 missing
piPC10	numeric	1425 unique values 0 missing
MATS8i	numeric	584 unique values 0 missing
Xt	numeric	139 unique values 0 missing
Eig07_EA	numeric	914 unique values 0 missing
SM15_AEA.bo.	numeric	914 unique values 0 missing
SM08_EA.bo.	numeric	1177 unique values 0 missing
Eig07_EA.ri.	numeric	980 unique values 0 missing
Eig13_AEA.bo.	numeric	1142 unique values 0 missing
ATS8p	numeric	1329 unique values 0 missing
SpMax2_Bh.m.	numeric	488 unique values 0 missing
SM14_EA.dm.	numeric	372 unique values 0 missing
ATS7p	numeric	1270 unique values 0 missing
Hypertens.80	numeric	2 unique values 0 missing
X1	numeric	1208 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

2577

Number of instances (rows) of the dataset.

NumberOfFeatures

282

Number of attributes (columns) of the dataset.

NumberOfClasses

Number of distinct values of the target attribute (if it is nominal).

NumberOfMissingValues

Number of missing values in the dataset.

NumberOfInstancesWithMissingValues

Number of instances with at least one value missing.

NumberOfNumericFeatures

281

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal attributes.

ClassEntropy

Entropy of the target attribute values.

MeanNoiseToSignalRatio

An estimate of the amount of irrelevant information in the attributes regarding the class. Equals (MeanAttributeEntropy - MeanMutualInformation) divided by MeanMutualInformation.

Quartile2AttributeEntropy

Second quartile (Median) of entropy among attributes.

Dimensionality

0.11

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

Average number of distinct values among the attributes of the nominal type.

Quartile2KurtosisOfNumericAtts

0.99

Second quartile (Median) of kurtosis among attributes of the numeric type.

EquivalentNumberOfAtts

Number of attributes needed to optimally describe the class (under the assumption of independence among attributes). Equals ClassEntropy divided by MeanMutualInformation.

MeanSkewnessOfNumericAtts

0.52

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

3.83

Second quartile (Median) of means among attributes of the numeric type.

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MeanStdDevOfNumericAtts

199.96

Mean standard deviation of attributes of the numeric type.

Quartile2MutualInformation

Second quartile (Median) of mutual information between the nominal attributes and the target attribute.

MajorityClassSize

Number of instances belonging to the most frequent class.

MinAttributeEntropy

Minimal entropy among attributes.

Quartile2SkewnessOfNumericAtts

0.22

Second quartile (Median) of skewness among attributes of the numeric type.

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-1.66

Minimum kurtosis among attributes of the numeric type.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.53

Second quartile (Median) of standard deviation of attributes of the numeric type.

MaxKurtosisOfNumericAtts

235.47

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-0.49

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxMeansOfNumericAtts

32464.03

Maximum of means among attributes of the numeric type.

MinMutualInformation

Minimal mutual information between the nominal attributes and the target attribute.

PercentageOfMissingValues

Percentage of missing values.

Quartile3KurtosisOfNumericAtts

3.33

Third quartile of kurtosis among attributes of the numeric type.

MaxMutualInformation

Maximum mutual information between the nominal attributes and the target attribute.

MinNominalAttDistinctValues

The minimal number of distinct values among attributes of the nominal type.

PercentageOfNumericFeatures

99.65

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

8.74

Third quartile of means among attributes of the numeric type.

MaxNominalAttDistinctValues

The maximum number of distinct values among attributes of the nominal type.

MinSkewnessOfNumericAtts

-2.34

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.35

Percentage of nominal attributes.

Quartile3MutualInformation

Third quartile of mutual information between the nominal attributes and the target attribute.

MaxSkewnessOfNumericAtts

12.18

Maximum skewness among attributes of the numeric type.

MinStdDevOfNumericAtts

0.01

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

1.03

Third quartile of skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

55156.17

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

0.46

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

1.25

Third quartile of standard deviation of attributes of the numeric type.

MeanAttributeEntropy

Average entropy of the attributes.

MinorityClassSize

Number of instances belonging to the least frequent class.

Quartile1MeansOfNumericAtts

0.99

First quartile of means among attributes of the numeric type.

StdvNominalAttDistinctValues

Standard deviation of the number of distinct values among attributes of the nominal type.

MeanKurtosisOfNumericAtts

4.99

Mean kurtosis among attributes of the numeric type.

NumberOfBinaryFeatures

Number of binary attributes.

Quartile1MutualInformation

First quartile of mutual information between the nominal attributes and the target attribute.

MeanMeansOfNumericAtts

126.26

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.46

First quartile of skewness among attributes of the numeric type.

AutoCorrelation

-0.06

Average class difference between consecutive instances.

MeanMutualInformation

Average mutual information between the nominal attributes and the target attribute.

Quartile1StdDevOfNumericAtts

0.26

First quartile of standard deviation of attributes of the numeric type.

Show all 62 properties