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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3240

deactivated ARFF Publicly available Visibility: public Uploaded 14-07-2016 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: CHEMBL3240 (TID: 11068), and it has 12 rows and 231 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.

233 features

pXC50 (target)	numeric	12 unique values 0 missing
molecule_id (row identifier)	nominal	12 unique values 0 missing
AAC	numeric	11 unique values 0 missing
ALOGP	numeric	11 unique values 0 missing
ALOGP2	numeric	11 unique values 0 missing
AMR	numeric	11 unique values 0 missing
ARR	numeric	5 unique values 0 missing
ATS1e	numeric	11 unique values 0 missing
ATS1i	numeric	11 unique values 0 missing
ATS1m	numeric	11 unique values 0 missing
ATS1p	numeric	11 unique values 0 missing
ATS1s	numeric	11 unique values 0 missing
ATS1v	numeric	11 unique values 0 missing
ATS2e	numeric	11 unique values 0 missing
ATS2i	numeric	11 unique values 0 missing
ATS2m	numeric	11 unique values 0 missing
ATS2p	numeric	11 unique values 0 missing
ATS2s	numeric	11 unique values 0 missing
ATS2v	numeric	11 unique values 0 missing
ATS3e	numeric	11 unique values 0 missing
ATS3i	numeric	11 unique values 0 missing
ATS3m	numeric	11 unique values 0 missing
ATS3p	numeric	11 unique values 0 missing
ATS3s	numeric	11 unique values 0 missing
ATS3v	numeric	11 unique values 0 missing
ATS4e	numeric	11 unique values 0 missing
ATS4i	numeric	11 unique values 0 missing
ATS4m	numeric	11 unique values 0 missing
ATS4p	numeric	11 unique values 0 missing
ATS4s	numeric	11 unique values 0 missing
ATS4v	numeric	11 unique values 0 missing
ATS5e	numeric	11 unique values 0 missing
ATS5i	numeric	11 unique values 0 missing
ATS5m	numeric	11 unique values 0 missing
ATS5p	numeric	11 unique values 0 missing
ATS5s	numeric	11 unique values 0 missing
ATS5v	numeric	11 unique values 0 missing
ATS6e	numeric	11 unique values 0 missing
ATS6i	numeric	11 unique values 0 missing
ATS6m	numeric	11 unique values 0 missing
ATS6p	numeric	11 unique values 0 missing
ATS6s	numeric	11 unique values 0 missing
ATS6v	numeric	11 unique values 0 missing
ATS7e	numeric	11 unique values 0 missing
ATS7i	numeric	11 unique values 0 missing
ATS7m	numeric	11 unique values 0 missing
ATS7p	numeric	11 unique values 0 missing
ATS7s	numeric	11 unique values 0 missing
ATS7v	numeric	11 unique values 0 missing
ATS8e	numeric	11 unique values 0 missing
ATS8i	numeric	11 unique values 0 missing
ATS8m	numeric	11 unique values 0 missing
ATS8p	numeric	11 unique values 0 missing
ATS8s	numeric	11 unique values 0 missing
ATS8v	numeric	11 unique values 0 missing
ATSC1i	numeric	11 unique values 0 missing
ATSC1m	numeric	11 unique values 0 missing
ATSC1p	numeric	11 unique values 0 missing
ATSC1v	numeric	11 unique values 0 missing
ATSC2i	numeric	11 unique values 0 missing
ATSC2m	numeric	11 unique values 0 missing
ATSC2p	numeric	11 unique values 0 missing
ATSC2v	numeric	11 unique values 0 missing
ATSC3i	numeric	11 unique values 0 missing
ATSC3m	numeric	11 unique values 0 missing
ATSC3p	numeric	11 unique values 0 missing
ATSC3v	numeric	11 unique values 0 missing
ATSC4i	numeric	11 unique values 0 missing
ATSC4m	numeric	11 unique values 0 missing
ATSC4p	numeric	11 unique values 0 missing
ATSC4v	numeric	11 unique values 0 missing
ATSC5i	numeric	11 unique values 0 missing
ATSC5m	numeric	11 unique values 0 missing
ATSC5p	numeric	11 unique values 0 missing
ATSC5v	numeric	11 unique values 0 missing
ATSC6i	numeric	11 unique values 0 missing
ATSC6m	numeric	11 unique values 0 missing
ATSC6p	numeric	11 unique values 0 missing
ATSC6v	numeric	11 unique values 0 missing
ATSC7i	numeric	11 unique values 0 missing
ATSC7m	numeric	11 unique values 0 missing
ATSC7p	numeric	11 unique values 0 missing
ATSC7v	numeric	11 unique values 0 missing
ATSC8i	numeric	11 unique values 0 missing
ATSC8m	numeric	11 unique values 0 missing
ATSC8p	numeric	11 unique values 0 missing
ATSC8v	numeric	11 unique values 0 missing
BAC	numeric	7 unique values 0 missing
BBI	numeric	11 unique values 0 missing
BIC0	numeric	11 unique values 0 missing
BID	numeric	11 unique values 0 missing
C.024	numeric	5 unique values 0 missing
C.040	numeric	4 unique values 0 missing
CATS2D_01_LL	numeric	9 unique values 0 missing
CATS2D_02_DA	numeric	5 unique values 0 missing
CATS2D_02_DL	numeric	6 unique values 0 missing
CATS2D_02_LL	numeric	10 unique values 0 missing
CATS2D_03_DA	numeric	5 unique values 0 missing
CATS2D_03_LL	numeric	9 unique values 0 missing
CATS2D_04_AL	numeric	7 unique values 0 missing
CATS2D_04_LL	numeric	7 unique values 0 missing
CATS2D_05_AL	numeric	7 unique values 0 missing
CATS2D_05_DD	numeric	3 unique values 0 missing
CATS2D_05_LL	numeric	7 unique values 0 missing
CATS2D_08_DA	numeric	5 unique values 0 missing
CATS2D_09_DA	numeric	3 unique values 0 missing
CENT	numeric	11 unique values 0 missing
Chi0_AEA.bo.	numeric	11 unique values 0 missing
Chi0_AEA.dm.	numeric	11 unique values 0 missing
Chi0_AEA.ed.	numeric	11 unique values 0 missing
Chi0_AEA.ri.	numeric	11 unique values 0 missing
Chi0_EA	numeric	11 unique values 0 missing
Chi0_EA.bo.	numeric	11 unique values 0 missing
Chi0_EA.dm.	numeric	8 unique values 0 missing
Chi0_EA.ed.	numeric	11 unique values 0 missing
Chi0_EA.ri.	numeric	11 unique values 0 missing
Chi1_AEA.bo.	numeric	11 unique values 0 missing
Chi1_AEA.dm.	numeric	11 unique values 0 missing
Chi1_AEA.ed.	numeric	11 unique values 0 missing
Chi1_AEA.ri.	numeric	11 unique values 0 missing
Chi1_EA	numeric	11 unique values 0 missing
Chi1_EA.bo.	numeric	11 unique values 0 missing
Chi1_EA.dm.	numeric	8 unique values 0 missing
Chi1_EA.ed.	numeric	11 unique values 0 missing
Chi1_EA.ri.	numeric	11 unique values 0 missing
CIC0	numeric	11 unique values 0 missing
CID	numeric	11 unique values 0 missing
CSI	numeric	11 unique values 0 missing
DBI	numeric	11 unique values 0 missing
D.Dtr06	numeric	11 unique values 0 missing
DELS	numeric	11 unique values 0 missing
DLS_04	numeric	3 unique values 0 missing
Dz	numeric	11 unique values 0 missing
ECC	numeric	11 unique values 0 missing
Eig01_AEA.ri.	numeric	6 unique values 0 missing
Eig01_EA.ri.	numeric	6 unique values 0 missing
Eig02_EA.ri.	numeric	6 unique values 0 missing
Eig06_AEA.dm.	numeric	8 unique values 0 missing
Eig07_AEA.dm.	numeric	7 unique values 0 missing
Eig08_AEA.dm.	numeric	6 unique values 0 missing
Eig09_EA.dm.	numeric	4 unique values 0 missing
Eig10_AEA.bo.	numeric	11 unique values 0 missing
Eig10_EA.bo.	numeric	11 unique values 0 missing
Eig11_AEA.bo.	numeric	10 unique values 0 missing
Eig11_AEA.dm.	numeric	10 unique values 0 missing
Eig11_EA.bo.	numeric	11 unique values 0 missing
Eig12_AEA.bo.	numeric	10 unique values 0 missing
Eig12_AEA.dm.	numeric	9 unique values 0 missing
Eig12_EA.bo.	numeric	11 unique values 0 missing
Eig12_EA.ri.	numeric	11 unique values 0 missing
Eig13_AEA.bo.	numeric	10 unique values 0 missing
Eig13_AEA.dm.	numeric	10 unique values 0 missing
Eig13_EA.bo.	numeric	11 unique values 0 missing
Eig13_EA.dm.	numeric	3 unique values 0 missing
Eig13_EA.ri.	numeric	10 unique values 0 missing
Eig14_AEA.bo.	numeric	11 unique values 0 missing
Eig14_AEA.dm.	numeric	10 unique values 0 missing
Eig14_AEA.ri.	numeric	11 unique values 0 missing
Eig14_EA	numeric	11 unique values 0 missing
Eig14_EA.bo.	numeric	11 unique values 0 missing
Eig14_EA.dm.	numeric	3 unique values 0 missing
Eig14_EA.ri.	numeric	10 unique values 0 missing
Eig15_AEA.bo.	numeric	11 unique values 0 missing
Eig15_AEA.dm.	numeric	10 unique values 0 missing
Eig15_AEA.ri.	numeric	10 unique values 0 missing
Eig15_EA	numeric	10 unique values 0 missing
Eig15_EA.bo.	numeric	11 unique values 0 missing
Eig15_EA.dm.	numeric	3 unique values 0 missing
Eig15_EA.ri.	numeric	11 unique values 0 missing
Eta_alpha	numeric	11 unique values 0 missing
Eta_alpha_A	numeric	10 unique values 0 missing
Eta_B	numeric	8 unique values 0 missing
Eta_B_A	numeric	8 unique values 0 missing
Eta_beta	numeric	11 unique values 0 missing
Eta_betaS	numeric	11 unique values 0 missing
Eta_betaS_A	numeric	10 unique values 0 missing
Eta_C	numeric	11 unique values 0 missing
Eta_epsi	numeric	11 unique values 0 missing
Eta_epsi_A	numeric	10 unique values 0 missing
Eta_F	numeric	11 unique values 0 missing
Eta_F_A	numeric	11 unique values 0 missing
Eta_FL	numeric	8 unique values 0 missing
Eta_L	numeric	11 unique values 0 missing
Eta_sh_p	numeric	11 unique values 0 missing
Eta_sh_y	numeric	11 unique values 0 missing
GATS2i	numeric	11 unique values 0 missing
GATS2s	numeric	11 unique values 0 missing
GATS3e	numeric	11 unique values 0 missing
GATS3m	numeric	10 unique values 0 missing
GATS3s	numeric	11 unique values 0 missing
GATS4i	numeric	9 unique values 0 missing
GATS6e	numeric	11 unique values 0 missing
GATS6i	numeric	11 unique values 0 missing
GATS7i	numeric	11 unique values 0 missing
GATS7p	numeric	11 unique values 0 missing
GATS7v	numeric	11 unique values 0 missing
GATS8e	numeric	11 unique values 0 missing
GATS8p	numeric	11 unique values 0 missing
GATS8s	numeric	11 unique values 0 missing
GATS8v	numeric	11 unique values 0 missing
GGI1	numeric	8 unique values 0 missing
GGI10	numeric	9 unique values 0 missing
GGI2	numeric	7 unique values 0 missing
GGI3	numeric	8 unique values 0 missing
GGI4	numeric	8 unique values 0 missing
GGI5	numeric	7 unique values 0 missing
GGI7	numeric	8 unique values 0 missing
GGI8	numeric	8 unique values 0 missing
GGI9	numeric	9 unique values 0 missing
GMTI	numeric	11 unique values 0 missing
GMTIV	numeric	11 unique values 0 missing
HDcpx	numeric	11 unique values 0 missing
HNar	numeric	10 unique values 0 missing
IAC	numeric	11 unique values 0 missing
IC0	numeric	11 unique values 0 missing
IC3	numeric	11 unique values 0 missing
IC4	numeric	11 unique values 0 missing
IC5	numeric	11 unique values 0 missing
IDDE	numeric	11 unique values 0 missing
IDDM	numeric	11 unique values 0 missing
IDET	numeric	11 unique values 0 missing
IDM	numeric	11 unique values 0 missing
IDMT	numeric	11 unique values 0 missing
ISIZ	numeric	11 unique values 0 missing
IVDM	numeric	11 unique values 0 missing
JGI1	numeric	11 unique values 0 missing
JGI2	numeric	10 unique values 0 missing
JGI3	numeric	10 unique values 0 missing
JGI6	numeric	7 unique values 0 missing
JGI7	numeric	5 unique values 0 missing
JGT	numeric	11 unique values 0 missing
LPRS	numeric	11 unique values 0 missing
MATS1i	numeric	10 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

Number of instances (rows) of the dataset.

NumberOfFeatures

233

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

232

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal attributes.

MeanStdDevOfNumericAtts

2491.86

Mean standard deviation of attributes of the numeric type.

Quartile2MutualInformation

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

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MinAttributeEntropy

Minimal entropy among attributes.

Quartile2SkewnessOfNumericAtts

0.4

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

MajorityClassSize

Number of instances belonging to the most frequent class.

MinKurtosisOfNumericAtts

-1.8

Minimum kurtosis among attributes of the numeric type.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

1.37

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinMeansOfNumericAtts

-3.54

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxKurtosisOfNumericAtts

8.53

Maximum kurtosis among attributes of the numeric type.

MinMutualInformation

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

PercentageOfMissingValues

Percentage of missing values.

Quartile3KurtosisOfNumericAtts

-0.42

Third quartile of kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

216839.17

Maximum of means among attributes of the numeric type.

MinNominalAttDistinctValues

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

PercentageOfNumericFeatures

99.57

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

15.6

Third quartile of means among attributes of the numeric type.

MaxMutualInformation

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

MinSkewnessOfNumericAtts

-1.36

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.43

Percentage of nominal attributes.

Quartile3MutualInformation

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

MaxNominalAttDistinctValues

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

MinStdDevOfNumericAtts

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

0.82

Third quartile of skewness among attributes of the numeric type.

MaxSkewnessOfNumericAtts

2.75

Maximum skewness among attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

-1.4

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

10.79

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

MaxStdDevOfNumericAtts

281133.98

Maximum 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

1.1

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

-0.73

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

1885.91

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.04

First quartile of skewness among attributes of the numeric type.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.71

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

AutoCorrelation

0.22

Average class difference between consecutive instances.

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.

ClassEntropy

Entropy of the target attribute values.

MeanNominalAttDistinctValues

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

Quartile2KurtosisOfNumericAtts

-0.97

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

Dimensionality

19.42

Number of attributes divided by the number of instances.

MeanSkewnessOfNumericAtts

0.41

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

4.24

Second quartile (Median) of means 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.

Show all 62 properties