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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3739

deactivated ARFF Publicly available Visibility: public Uploaded 16-07-2016 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: CHEMBL3739 (TID: 11892), and it has 12 rows and 161 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.

163 features

pXC50 (target)	numeric	10 unique values 0 missing
molecule_id (row identifier)	nominal	12 unique values 0 missing
AECC	numeric	9 unique values 0 missing
AMR	numeric	11 unique values 0 missing
AMW	numeric	11 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
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
ATS2v	numeric	11 unique values 0 missing
ATS3e	numeric	11 unique values 0 missing
ATS3i	numeric	11 unique values 0 missing
ATS3m	numeric	10 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
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
ATS5v	numeric	11 unique values 0 missing
ATS6e	numeric	10 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	10 unique values 0 missing
ATS8p	numeric	11 unique values 0 missing
ATS8s	numeric	12 unique values 0 missing
ATS8v	numeric	11 unique values 0 missing
ATSC1i	numeric	11 unique values 0 missing
ATSC1p	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
ATSC3i	numeric	11 unique values 0 missing
ATSC3p	numeric	11 unique values 0 missing
ATSC4i	numeric	11 unique values 0 missing
ATSC4p	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	12 unique values 0 missing
ATSC8m	numeric	12 unique values 0 missing
ATSC8p	numeric	12 unique values 0 missing
ATSC8v	numeric	12 unique values 0 missing
BAC	numeric	9 unique values 0 missing
BBI	numeric	9 unique values 0 missing
BID	numeric	9 unique values 0 missing
BLI	numeric	11 unique values 0 missing
C.001	numeric	6 unique values 0 missing
CATS2D_04_DA	numeric	4 unique values 0 missing
CATS2D_04_DD	numeric	4 unique values 0 missing
CATS2D_05_LL	numeric	3 unique values 0 missing
CATS2D_07_DD	numeric	3 unique values 0 missing
CATS2D_07_DL	numeric	8 unique values 0 missing
CATS2D_08_AL	numeric	6 unique values 0 missing
CENT	numeric	9 unique values 0 missing
Chi0_AEA.bo.	numeric	9 unique values 0 missing
Chi0_AEA.dm.	numeric	9 unique values 0 missing
Chi0_AEA.ed.	numeric	9 unique values 0 missing
Chi0_AEA.ri.	numeric	9 unique values 0 missing
Chi0_EA	numeric	9 unique values 0 missing
Chi0_EA.bo.	numeric	10 unique values 0 missing
Chi0_EA.ed.	numeric	9 unique values 0 missing
Chi0_EA.ri.	numeric	11 unique values 0 missing
Chi1_AEA.bo.	numeric	9 unique values 0 missing
Chi1_AEA.dm.	numeric	9 unique values 0 missing
Chi1_AEA.ed.	numeric	9 unique values 0 missing
Chi1_AEA.ri.	numeric	9 unique values 0 missing
Chi1_EA	numeric	9 unique values 0 missing
Chi1_EA.bo.	numeric	10 unique values 0 missing
Chi1_EA.ed.	numeric	9 unique values 0 missing
Chi1_EA.ri.	numeric	11 unique values 0 missing
CIC0	numeric	10 unique values 0 missing
CID	numeric	9 unique values 0 missing
CSI	numeric	9 unique values 0 missing
D.Dtr06	numeric	9 unique values 0 missing
ECC	numeric	9 unique values 0 missing
Eig01_AEA.dm.	numeric	10 unique values 0 missing
Eig02_AEA.bo.	numeric	9 unique values 0 missing
Eig02_AEA.dm.	numeric	10 unique values 0 missing
Eig02_AEA.ed.	numeric	7 unique values 0 missing
Eig02_AEA.ri.	numeric	8 unique values 0 missing
Eig02_EA	numeric	8 unique values 0 missing
Eig02_EA.ed.	numeric	9 unique values 0 missing
Eig02_EA.ri.	numeric	10 unique values 0 missing
Eig03_AEA.bo.	numeric	10 unique values 0 missing
Eig03_AEA.dm.	numeric	10 unique values 0 missing
Eig03_AEA.ed.	numeric	8 unique values 0 missing
Eig03_AEA.ri.	numeric	8 unique values 0 missing
Eig03_EA	numeric	7 unique values 0 missing
Eig03_EA.bo.	numeric	8 unique values 0 missing
Eig03_EA.ed.	numeric	9 unique values 0 missing
Eig03_EA.ri.	numeric	10 unique values 0 missing
Eig04_AEA.bo.	numeric	9 unique values 0 missing
Eig04_AEA.ed.	numeric	9 unique values 0 missing
Eig04_EA.bo.	numeric	9 unique values 0 missing
Eig04_EA.ed.	numeric	9 unique values 0 missing
Eig05_AEA.bo.	numeric	9 unique values 0 missing
Eig05_AEA.ed.	numeric	9 unique values 0 missing
Eig05_AEA.ri.	numeric	10 unique values 0 missing
Eig05_EA	numeric	9 unique values 0 missing
Eig05_EA.bo.	numeric	10 unique values 0 missing
Eig05_EA.ed.	numeric	9 unique values 0 missing
Eig05_EA.ri.	numeric	10 unique values 0 missing
Eig06_AEA.bo.	numeric	9 unique values 0 missing
Eig06_AEA.dm.	numeric	11 unique values 0 missing
Eig06_AEA.ed.	numeric	9 unique values 0 missing
Eig06_AEA.ri.	numeric	9 unique values 0 missing
Eig06_EA	numeric	9 unique values 0 missing
Eig06_EA.ed.	numeric	9 unique values 0 missing
Eig06_EA.ri.	numeric	11 unique values 0 missing
Eig07_AEA.ed.	numeric	9 unique values 0 missing
Eig07_AEA.ri.	numeric	11 unique values 0 missing
Eig07_EA	numeric	9 unique values 0 missing
Eig07_EA.bo.	numeric	9 unique values 0 missing
Eig07_EA.ed.	numeric	9 unique values 0 missing
Eig07_EA.ri.	numeric	11 unique values 0 missing
Eig08_EA.bo.	numeric	10 unique values 0 missing
Eig10_EA	numeric	7 unique values 0 missing
Eig10_EA.ed.	numeric	9 unique values 0 missing
Eig11_AEA.dm.	numeric	8 unique values 0 missing
Eig11_AEA.ed.	numeric	8 unique values 0 missing
Eig11_AEA.ri.	numeric	8 unique values 0 missing
Eig12_EA	numeric	8 unique values 0 missing
Eig13_AEA.ed.	numeric	8 unique values 0 missing
Eig13_EA	numeric	9 unique values 0 missing
Eig13_EA.ri.	numeric	10 unique values 0 missing
Eig14_AEA.bo.	numeric	9 unique values 0 missing
Eig14_AEA.dm.	numeric	10 unique values 0 missing
Eig14_AEA.ed.	numeric	9 unique values 0 missing
Eig14_AEA.ri.	numeric	9 unique values 0 missing
Eig14_EA	numeric	8 unique values 0 missing
Eig14_EA.bo.	numeric	9 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

Number of instances (rows) of the dataset.

NumberOfFeatures

163

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

162

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal attributes.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxKurtosisOfNumericAtts

11.07

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

0.93

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3KurtosisOfNumericAtts

1.9

Third quartile of kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

14425.17

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.

Quartile3MeansOfNumericAtts

13.85

Third quartile of means 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

99.39

Percentage of numeric 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.

MinSkewnessOfNumericAtts

-1.98

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.61

Percentage of nominal attributes.

Quartile3SkewnessOfNumericAtts

1.46

Third quartile of skewness among attributes of the numeric type.

MaxSkewnessOfNumericAtts

3.29

Maximum skewness among attributes of the numeric type.

MinStdDevOfNumericAtts

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3StdDevOfNumericAtts

1.53

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

MaxStdDevOfNumericAtts

4914.95

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

0.32

First quartile of kurtosis among attributes of the numeric type.

StdvNominalAttDistinctValues

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

MeanAttributeEntropy

Average entropy of the attributes.

MinorityClassSize

Number of instances belonging to the least frequent class.

Quartile1MeansOfNumericAtts

3.85

First quartile of means among attributes of the numeric type.

MeanKurtosisOfNumericAtts

1.24

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

137.56

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

0.86

First quartile of skewness among attributes of the numeric type.

AutoCorrelation

0.83

Average class difference between consecutive instances.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.09

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

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

13.58

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2KurtosisOfNumericAtts

1.17

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

1.04

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

5.11

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

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MeanStdDevOfNumericAtts

38.75

Mean standard deviation of attributes of the numeric type.

Quartile2MutualInformation