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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6154

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: CHEMBL6154 (TID: 102783), and it has 63 rows and 60 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.

62 features

pXC50 (target)	numeric	53 unique values 0 missing
molecule_id (row identifier)	nominal	63 unique values 0 missing
Eig02_AEA.ri.	numeric	38 unique values 0 missing
Eig02_AEA.dm.	numeric	42 unique values 0 missing
Eig04_AEA.bo.	numeric	44 unique values 0 missing
Eig13_AEA.dm.	numeric	37 unique values 0 missing
SpMax2_Bh.e.	numeric	41 unique values 0 missing
GATS4v	numeric	55 unique values 0 missing
Eig04_EA.ri.	numeric	52 unique values 0 missing
Eig03_AEA.ed.	numeric	37 unique values 0 missing
Eig03_EA.ed.	numeric	42 unique values 0 missing
SM12_AEA.dm.	numeric	42 unique values 0 missing
Eig02_EA.ed.	numeric	30 unique values 0 missing
SM11_AEA.dm.	numeric	30 unique values 0 missing
Eig02_AEA.bo.	numeric	35 unique values 0 missing
Eig02_AEA.ed.	numeric	26 unique values 0 missing
Eig02_EA	numeric	32 unique values 0 missing
SM10_AEA.bo.	numeric	32 unique values 0 missing
Eig02_EA.ri.	numeric	41 unique values 0 missing
SM03_EA.ed.	numeric	38 unique values 0 missing
SM04_EA.ed.	numeric	46 unique values 0 missing
SM05_AEA.ed.	numeric	44 unique values 0 missing
SM06_AEA.ed.	numeric	46 unique values 0 missing
SM06_EA	numeric	46 unique values 0 missing
SM07_AEA.ed.	numeric	45 unique values 0 missing
SM07_EA	numeric	45 unique values 0 missing
SM08_AEA.ed.	numeric	46 unique values 0 missing
SM08_EA	numeric	44 unique values 0 missing
Eig03_AEA.bo.	numeric	45 unique values 0 missing
Eig03_AEA.ri.	numeric	50 unique values 0 missing
Eig03_EA	numeric	44 unique values 0 missing
SM11_AEA.bo.	numeric	44 unique values 0 missing
AAC	numeric	52 unique values 0 missing
AECC	numeric	49 unique values 0 missing
ALOGP	numeric	55 unique values 0 missing
ALOGP2	numeric	55 unique values 0 missing
AMR	numeric	55 unique values 0 missing
AMW	numeric	53 unique values 0 missing
ARR	numeric	31 unique values 0 missing
ATS1e	numeric	52 unique values 0 missing
ATS1i	numeric	51 unique values 0 missing
ATS1m	numeric	52 unique values 0 missing
ATS1p	numeric	54 unique values 0 missing
ATS1s	numeric	54 unique values 0 missing
ATS1v	numeric	54 unique values 0 missing
ATS2e	numeric	53 unique values 0 missing
ATS2i	numeric	52 unique values 0 missing
ATS2m	numeric	54 unique values 0 missing
ATS2p	numeric	54 unique values 0 missing
ATS2s	numeric	57 unique values 0 missing
ATS2v	numeric	55 unique values 0 missing
ATS3e	numeric	58 unique values 0 missing
ATS3i	numeric	54 unique values 0 missing
ATS3m	numeric	55 unique values 0 missing
ATS3p	numeric	55 unique values 0 missing
ATS3s	numeric	55 unique values 0 missing
ATS3v	numeric	55 unique values 0 missing
ATS4e	numeric	56 unique values 0 missing
ATS4i	numeric	56 unique values 0 missing
ATS4m	numeric	56 unique values 0 missing
ATS4p	numeric	58 unique values 0 missing
ATS4s	numeric	59 unique values 0 missing

Show all 62 features

62 properties

NumberOfInstances

Number of instances (rows) of the dataset.

NumberOfFeatures

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

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal attributes.

Quartile2KurtosisOfNumericAtts

0.88

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

Dimensionality

0.98

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2MeansOfNumericAtts

4.33

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.

MeanSkewnessOfNumericAtts

0.31

Mean skewness among 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.

MeanStdDevOfNumericAtts

0.92

Mean standard deviation of attributes of the numeric type.

Quartile2SkewnessOfNumericAtts

0.16

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

MajorityClassSize

Number of instances belonging to the most frequent class.

MinAttributeEntropy

Minimal entropy among attributes.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.29

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-0.86

Minimum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

0.61

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxKurtosisOfNumericAtts

6.4

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

2.12

Third quartile of kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

112.36

Maximum of means among attributes of the numeric type.

MinNominalAttDistinctValues

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

PercentageOfNumericFeatures

98.39

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

8.17

Third quartile of means among attributes of the numeric type.

MaxMutualInformation

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

MinSkewnessOfNumericAtts

-1.54

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

1.61

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

0.05

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

1.07

Third quartile of skewness among attributes of the numeric type.

MaxSkewnessOfNumericAtts

2.33

Maximum skewness among 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.

Quartile3StdDevOfNumericAtts

0.42

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

MaxStdDevOfNumericAtts

23.62

Maximum standard deviation of attributes of the numeric type.

MinorityClassSize

Number of instances belonging to the least frequent class.

Quartile1MeansOfNumericAtts

3.75

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.

MeanAttributeEntropy

Average entropy of the attributes.

NumberOfBinaryFeatures

Number of binary attributes.

Quartile1MutualInformation

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

MeanKurtosisOfNumericAtts

1.34

Mean kurtosis among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.32

First quartile of skewness among attributes of the numeric type.

MeanMeansOfNumericAtts

7.49

Mean of means among attributes of the numeric type.

Quartile1StdDevOfNumericAtts

0.22

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

AutoCorrelation

-0.04

Average class difference between consecutive instances.

MeanMutualInformation

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

Quartile2AttributeEntropy

Second quartile (Median) of entropy among 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.

Show all 62 properties