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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL248

deactivated ARFF Publicly available Visibility: public Uploaded 15-07-2016 by unknown
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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: CHEMBL248 (TID: 235), and it has 1560 rows and 212 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.

214 features

pXC50 (target)	numeric	706 unique values 0 missing
molecule_id (row identifier)	nominal	1560 unique values 0 missing
SpMax7_Bh.m.	numeric	769 unique values 0 missing
ZM2Per	numeric	1435 unique values 0 missing
Eig01_EA.dm.	numeric	189 unique values 0 missing
SpMax_EA.dm.	numeric	189 unique values 0 missing
Eig07_AEA.bo.	numeric	838 unique values 0 missing
SM14_EA.dm.	numeric	397 unique values 0 missing
SM12_EA.ed.	numeric	937 unique values 0 missing
Eig09_EA.bo.	numeric	855 unique values 0 missing
ZM2Kup	numeric	1401 unique values 0 missing
ZM2MulPer	numeric	1433 unique values 0 missing
Eig01_AEA.ed.	numeric	401 unique values 0 missing
SpMax_AEA.ed.	numeric	401 unique values 0 missing
SpMax8_Bh.v.	numeric	747 unique values 0 missing
SpMax4_Bh.m.	numeric	675 unique values 0 missing
Eig01_EA.ed.	numeric	555 unique values 0 missing
SM10_AEA.dm.	numeric	555 unique values 0 missing
SpMax_EA.ed.	numeric	555 unique values 0 missing
nSO2N	numeric	3 unique values 0 missing
C.003	numeric	7 unique values 0 missing
MATS3m	numeric	454 unique values 0 missing
C.007	numeric	3 unique values 0 missing
SpMax7_Bh.v.	numeric	725 unique values 0 missing
Eig14_EA.bo.	numeric	845 unique values 0 missing
Eig01_AEA.ri.	numeric	456 unique values 0 missing
SpMax_AEA.ri.	numeric	456 unique values 0 missing
Eig08_EA.bo.	numeric	840 unique values 0 missing
SM12_EA.dm.	numeric	428 unique values 0 missing
SpMax3_Bh.m.	numeric	571 unique values 0 missing
GATS3m	numeric	517 unique values 0 missing
Eig09_AEA.bo.	numeric	827 unique values 0 missing
SM06_AEA.bo.	numeric	842 unique values 0 missing
SM13_EA.ed.	numeric	924 unique values 0 missing
SpMax4_Bh.v.	numeric	665 unique values 0 missing
SM10_EA.dm.	numeric	465 unique values 0 missing
C.009	numeric	3 unique values 0 missing
Eig01_EA	numeric	395 unique values 0 missing
SM09_AEA.bo.	numeric	395 unique values 0 missing
SpMax_EA	numeric	395 unique values 0 missing
Eta_beta	numeric	229 unique values 0 missing
SM15_EA.ed.	numeric	910 unique values 0 missing
SpMax4_Bh.p.	numeric	645 unique values 0 missing
IC2	numeric	933 unique values 0 missing
Eig06_EA.bo.	numeric	818 unique values 0 missing
Eig06_EA.ri.	numeric	931 unique values 0 missing
Eig02_AEA.bo.	numeric	535 unique values 0 missing
NsssN	numeric	5 unique values 0 missing
SM05_EA.dm.	numeric	351 unique values 0 missing
SpMaxA_EA.ri.	numeric	188 unique values 0 missing
GGI2	numeric	90 unique values 0 missing
C.013	numeric	4 unique values 0 missing
F.083	numeric	4 unique values 0 missing
nCRX3	numeric	4 unique values 0 missing
SM07_AEA.bo.	numeric	871 unique values 0 missing
nR04	numeric	2 unique values 0 missing
SpMax4_Bh.e.	numeric	635 unique values 0 missing
P_VSA_e_6	numeric	11 unique values 0 missing
SpDiam_EA	numeric	398 unique values 0 missing
SpDiam_EA.dm.	numeric	241 unique values 0 missing
SpMax4_Bh.i.	numeric	625 unique values 0 missing
SM03_EA.dm.	numeric	225 unique values 0 missing
Eta_FL	numeric	1250 unique values 0 missing
SpMax6_Bh.v.	numeric	690 unique values 0 missing
nBeta.Lactams	numeric	2 unique values 0 missing
O.058	numeric	15 unique values 0 missing
ATS4s	numeric	1021 unique values 0 missing
CATS2D_04_AL	numeric	37 unique values 0 missing
MAXDN	numeric	987 unique values 0 missing
Eig06_AEA.ed.	numeric	853 unique values 0 missing
SpMin5_Bh.m.	numeric	614 unique values 0 missing
Eig04_EA.bo.	numeric	742 unique values 0 missing
SM14_AEA.ri.	numeric	742 unique values 0 missing
SpMin1_Bh.s.	numeric	334 unique values 0 missing
NdO	numeric	15 unique values 0 missing
SM11_EA.ed.	numeric	946 unique values 0 missing
Eig01_EA.ri.	numeric	438 unique values 0 missing
SpMax_EA.ri.	numeric	438 unique values 0 missing
P_VSA_p_1	numeric	211 unique values 0 missing
Eig01_AEA.dm.	numeric	415 unique values 0 missing
SpMax_AEA.dm.	numeric	415 unique values 0 missing
SpMax5_Bh.m.	numeric	720 unique values 0 missing
SpDiam_AEA.dm.	numeric	484 unique values 0 missing
Pol	numeric	127 unique values 0 missing
Eig05_AEA.ri.	numeric	846 unique values 0 missing
nX	numeric	10 unique values 0 missing
C.038	numeric	3 unique values 0 missing
ATS8m	numeric	1153 unique values 0 missing
nRCO	numeric	3 unique values 0 missing
ECC	numeric	644 unique values 0 missing
SM08_EA.dm.	numeric	524 unique values 0 missing
CATS2D_06_AL	numeric	39 unique values 0 missing
CSI	numeric	852 unique values 0 missing
GGI8	numeric	640 unique values 0 missing
SM06_AEA.ed.	numeric	857 unique values 0 missing
GATS2m	numeric	465 unique values 0 missing
SM06_EA.bo.	numeric	900 unique values 0 missing
ATSC4e	numeric	1071 unique values 0 missing
X3	numeric	1163 unique values 0 missing
ATSC6s	numeric	1483 unique values 0 missing
GATS2s	numeric	298 unique values 0 missing
Eta_F_A	numeric	662 unique values 0 missing
SpMax6_Bh.p.	numeric	705 unique values 0 missing
SM03_EA.bo.	numeric	176 unique values 0 missing
ATS6s	numeric	1083 unique values 0 missing
SpDiam_EA.ed.	numeric	674 unique values 0 missing
Eig02_EA.ri.	numeric	593 unique values 0 missing
Eig07_EA	numeric	825 unique values 0 missing
SM15_AEA.bo.	numeric	825 unique values 0 missing
ATSC6p	numeric	1440 unique values 0 missing
ZM1Per	numeric	1427 unique values 0 missing
Wap	numeric	1154 unique values 0 missing
SpMax5_Bh.v.	numeric	709 unique values 0 missing
SRW09	numeric	100 unique values 0 missing
SM08_AEA.bo.	numeric	883 unique values 0 missing
Eig01_EA.bo.	numeric	496 unique values 0 missing
SM11_AEA.ri.	numeric	496 unique values 0 missing
SpMax_EA.bo.	numeric	496 unique values 0 missing
SpMin4_Bh.m.	numeric	600 unique values 0 missing
NssNH	numeric	14 unique values 0 missing
ATS3s	numeric	1047 unique values 0 missing
ATSC1i	numeric	831 unique values 0 missing
ATSC4s	numeric	1484 unique values 0 missing
SM04_EA.bo.	numeric	805 unique values 0 missing
X3sol	numeric	1183 unique values 0 missing
CATS2D_04_AA	numeric	12 unique values 0 missing
MATS1v	numeric	173 unique values 0 missing
ZM1MulPer	numeric	1436 unique values 0 missing
GATS8m	numeric	713 unique values 0 missing
Eig02_AEA.ri.	numeric	619 unique values 0 missing
Eig10_AEA.ed.	numeric	828 unique values 0 missing
nPyrrolidines	numeric	4 unique values 0 missing
ATSC7s	numeric	1482 unique values 0 missing
ZM1V	numeric	391 unique values 0 missing
IAC	numeric	1156 unique values 0 missing
TIC0	numeric	1156 unique values 0 missing
Mi	numeric	90 unique values 0 missing
SpMax8_Bh.m.	numeric	763 unique values 0 missing
SM08_AEA.ed.	numeric	920 unique values 0 missing
MPC03	numeric	129 unique values 0 missing
SM05_AEA.ed.	numeric	869 unique values 0 missing
Eig05_EA.ri.	numeric	867 unique values 0 missing
Eig14_AEA.ed.	numeric	794 unique values 0 missing
H.046	numeric	45 unique values 0 missing
Eig07_EA.bo.	numeric	886 unique values 0 missing
MSD	numeric	1144 unique values 0 missing
RDSQ	numeric	1232 unique values 0 missing
SM06_EA	numeric	854 unique values 0 missing
ATSC8s	numeric	1472 unique values 0 missing
MATS1i	numeric	410 unique values 0 missing
Eig08_EA.ri.	numeric	932 unique values 0 missing
SM05_EA	numeric	207 unique values 0 missing
ON0	numeric	326 unique values 0 missing
SpMax1_Bh.s.	numeric	94 unique values 0 missing
SM03_EA.ed.	numeric	616 unique values 0 missing
MWC05	numeric	755 unique values 0 missing
SM07_EA	numeric	790 unique values 0 missing
piPC03	numeric	597 unique values 0 missing
X4	numeric	1162 unique values 0 missing
Eig01_AEA.bo.	numeric	437 unique values 0 missing
SpMax_AEA.bo.	numeric	437 unique values 0 missing
Eig05_EA.ed.	numeric	1004 unique values 0 missing
SM14_AEA.dm.	numeric	1004 unique values 0 missing
SpDiam_EA.ri.	numeric	458 unique values 0 missing
Eig08_AEA.bo.	numeric	843 unique values 0 missing
SM10_EA.ed.	numeric	963 unique values 0 missing
TPC	numeric	848 unique values 0 missing
MWC04	numeric	549 unique values 0 missing
Eig02_EA.ed.	numeric	777 unique values 0 missing
SM11_AEA.dm.	numeric	777 unique values 0 missing
Eta_betaP	numeric	69 unique values 0 missing
nRCOOR	numeric	6 unique values 0 missing
Eig08_EA	numeric	826 unique values 0 missing
SM02_AEA.dm.	numeric	826 unique values 0 missing
Eig10_AEA.bo.	numeric	821 unique values 0 missing
MWC03	numeric	306 unique values 0 missing
ZM2	numeric	306 unique values 0 missing
GATS2p	numeric	523 unique values 0 missing
Eig15_AEA.ed.	numeric	775 unique values 0 missing
SpDiam_AEA.bo.	numeric	533 unique values 0 missing
SpMax5_Bh.i.	numeric	663 unique values 0 missing
ATSC5p	numeric	1432 unique values 0 missing
ATSC6m	numeric	1472 unique values 0 missing
Psi_e_0	numeric	1366 unique values 0 missing
TIC2	numeric	1334 unique values 0 missing
Eig13_EA.ri.	numeric	934 unique values 0 missing
Eig14_EA.ri.	numeric	919 unique values 0 missing
Psi_i_s	numeric	954 unique values 0 missing
SpMax2_Bh.v.	numeric	450 unique values 0 missing
Eig13_AEA.ri.	numeric	937 unique values 0 missing
ZM2Mad	numeric	1416 unique values 0 missing
AECC	numeric	940 unique values 0 missing
Eig14_AEA.ri.	numeric	922 unique values 0 missing
IDE	numeric	903 unique values 0 missing
MATS8m	numeric	619 unique values 0 missing
Eig13_EA	numeric	783 unique values 0 missing
SM07_AEA.dm.	numeric	783 unique values 0 missing
SdO	numeric	1426 unique values 0 missing
SpAD_AEA.bo.	numeric	1276 unique values 0 missing
SM09_AEA.ed.	numeric	927 unique values 0 missing
SpAD_AEA.ri.	numeric	1441 unique values 0 missing
SPI	numeric	1215 unique values 0 missing
nR05	numeric	5 unique values 0 missing
ATS4p	numeric	1023 unique values 0 missing
SpAD_EA.ri.	numeric	1440 unique values 0 missing
Eig14_EA	numeric	798 unique values 0 missing
SM08_AEA.dm.	numeric	798 unique values 0 missing
P_VSA_i_4	numeric	237 unique values 0 missing
Eta_F	numeric	1463 unique values 0 missing
SpAD_AEA.ed.	numeric	1223 unique values 0 missing
Chi0_EA.ri.	numeric	1375 unique values 0 missing
ATS1s	numeric	920 unique values 0 missing
HVcpx	numeric	860 unique values 0 missing
P_VSA_m_2	numeric	1277 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

1560

Number of instances (rows) of the dataset.

NumberOfFeatures

214

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

213

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal attributes.

Quartile1MutualInformation

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

PercentageOfBinaryFeatures

Percentage of binary attributes.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

PercentageOfMissingValues

Percentage of missing values.

PercentageOfNumericFeatures

99.53

Percentage of numeric attributes.

PercentageOfSymbolicFeatures

0.47

Percentage of nominal attributes.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile1KurtosisOfNumericAtts

-0.22

First quartile of kurtosis among attributes of the numeric type.

Quartile1MeansOfNumericAtts

1.99

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.

Quartile1SkewnessOfNumericAtts

-0.34

First quartile of skewness among attributes of the numeric type.

Quartile1StdDevOfNumericAtts

0.4

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

Quartile2AttributeEntropy

Second quartile (Median) of entropy among attributes.

Quartile2KurtosisOfNumericAtts

0.81

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

Quartile2MeansOfNumericAtts

4.35

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

Quartile2MutualInformation

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

Quartile2SkewnessOfNumericAtts

0.34

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

Quartile2StdDevOfNumericAtts

0.74

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

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

Quartile3KurtosisOfNumericAtts

15.52

Third quartile of kurtosis among attributes of the numeric type.

Quartile3MeansOfNumericAtts

12.35

Third quartile of means among attributes of the numeric type.

Quartile3MutualInformation

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

Quartile3SkewnessOfNumericAtts

2.63

Third quartile of skewness among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

2.89

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

AutoCorrelation

-0.5

Average class difference between consecutive instances.

MeanMeansOfNumericAtts

1238.66

Mean of means among attributes of the numeric type.

ClassEntropy

Entropy of the target attribute values.

Dimensionality

0.14

Number of attributes divided by the number of instances.

EquivalentNumberOfAtts

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

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MajorityClassSize

Number of instances belonging to the most frequent class.

MaxAttributeEntropy

Maximum entropy among attributes.

MaxKurtosisOfNumericAtts

347.59

Maximum kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

254696.33

Maximum of means among attributes of the numeric type.

MaxMutualInformation

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

MaxNominalAttDistinctValues

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

MaxSkewnessOfNumericAtts

17.94

Maximum skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

3624912.39

Maximum standard deviation of attributes of the numeric type.

MeanAttributeEntropy

Average entropy of the attributes.

MeanKurtosisOfNumericAtts

16.27

Mean kurtosis among attributes of the numeric type.

NumberOfBinaryFeatures

Number of binary attributes.

MeanMutualInformation

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

MeanNoiseToSignalRatio

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

MeanNominalAttDistinctValues

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

MeanSkewnessOfNumericAtts

1.49

Mean skewness among attributes of the numeric type.

MeanStdDevOfNumericAtts

17046.71

Mean standard deviation of attributes of the numeric type.

MinAttributeEntropy

Minimal entropy among attributes.

MinKurtosisOfNumericAtts

-1.92