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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4054

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: CHEMBL4054 (TID: 13076), and it has 103 rows and 58 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.

60 features

pXC50 (target)	numeric	87 unique values 0 missing
molecule_id (row identifier)	nominal	103 unique values 0 missing
Eig02_EA.bo.	numeric	28 unique values 0 missing
SM12_AEA.ri.	numeric	28 unique values 0 missing
PW4	numeric	21 unique values 0 missing
Eig01_EA.bo.	numeric	30 unique values 0 missing
SM11_AEA.ri.	numeric	30 unique values 0 missing
SpMax_EA.bo.	numeric	30 unique values 0 missing
Eig03_AEA.ed.	numeric	18 unique values 0 missing
Eig03_EA.ed.	numeric	24 unique values 0 missing
PW3	numeric	26 unique values 0 missing
SM12_AEA.dm.	numeric	24 unique values 0 missing
SpDiam_AEA.ri.	numeric	62 unique values 0 missing
SpDiam_EA.ed.	numeric	26 unique values 0 missing
Eig01_AEA.bo.	numeric	31 unique values 0 missing
SM14_EA.bo.	numeric	39 unique values 0 missing
SM15_EA.bo.	numeric	39 unique values 0 missing
SpMax_AEA.bo.	numeric	31 unique values 0 missing
SpMax2_Bh.v.	numeric	32 unique values 0 missing
ZM2Kup	numeric	85 unique values 0 missing
SM05_EA.bo.	numeric	35 unique values 0 missing
SM07_EA.bo.	numeric	37 unique values 0 missing
SM09_EA.bo.	numeric	39 unique values 0 missing
X3A	numeric	17 unique values 0 missing
SM10_EA.bo.	numeric	41 unique values 0 missing
SM11_EA.bo.	numeric	39 unique values 0 missing
SM12_EA.bo.	numeric	40 unique values 0 missing
SM13_EA.bo.	numeric	38 unique values 0 missing
Eig01_AEA.ri.	numeric	55 unique values 0 missing
SpMax_AEA.ri.	numeric	55 unique values 0 missing
Eig01_EA.ri.	numeric	56 unique values 0 missing
SpDiam_EA.ri.	numeric	56 unique values 0 missing
SpMax_EA.ri.	numeric	56 unique values 0 missing
GGI10	numeric	24 unique values 0 missing
SpDiam_AEA.bo.	numeric	38 unique values 0 missing
Eig01_AEA.ed.	numeric	26 unique values 0 missing
Eig01_EA	numeric	27 unique values 0 missing
Eig01_EA.ed.	numeric	27 unique values 0 missing
SM04_EA.ed.	numeric	37 unique values 0 missing
SM05_EA.ed.	numeric	28 unique values 0 missing
SM06_EA.ed.	numeric	33 unique values 0 missing
SM07_AEA.ed.	numeric	34 unique values 0 missing
SM07_EA.ed.	numeric	28 unique values 0 missing
SM08_AEA.ed.	numeric	33 unique values 0 missing
SM08_EA	numeric	36 unique values 0 missing
SM08_EA.ed.	numeric	29 unique values 0 missing
SM09_AEA.bo.	numeric	27 unique values 0 missing
SM09_AEA.ed.	numeric	34 unique values 0 missing
SM09_EA	numeric	28 unique values 0 missing
SM09_EA.ed.	numeric	28 unique values 0 missing
SM10_AEA.dm.	numeric	27 unique values 0 missing
SM10_AEA.ed.	numeric	34 unique values 0 missing
SM10_EA	numeric	37 unique values 0 missing
SM10_EA.ed.	numeric	28 unique values 0 missing
SM11_AEA.ed.	numeric	31 unique values 0 missing
SM11_EA	numeric	28 unique values 0 missing
SM11_EA.ed.	numeric	28 unique values 0 missing
SM12_AEA.ed.	numeric	30 unique values 0 missing
SM12_EA	numeric	36 unique values 0 missing
SM12_EA.ed.	numeric	29 unique values 0 missing

Show all 60 features

62 properties

NumberOfInstances

103

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

21.96

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

Dimensionality

0.58

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2MeansOfNumericAtts

10.31

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

-3.54

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

1.8

Mean standard deviation of attributes of the numeric type.

Quartile2SkewnessOfNumericAtts

-3.78

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

0.51

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-0.71

Minimum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

0.16

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxKurtosisOfNumericAtts

53.93

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

30.91

Third quartile of kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

353.84

Maximum of means among attributes of the numeric type.

MinNominalAttDistinctValues

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

PercentageOfNumericFeatures

98.33

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

16.86

Third quartile of means among attributes of the numeric type.

MaxMutualInformation

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

MinSkewnessOfNumericAtts

-5.15

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

1.67

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

0.01

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

-2.9

Third quartile of skewness among attributes of the numeric type.

MaxSkewnessOfNumericAtts

6.6

Maximum skewness among attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

12.1

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

0.79

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

MaxStdDevOfNumericAtts

75.69

Maximum standard deviation of attributes of the numeric type.

MinorityClassSize

Number of instances belonging to the least frequent class.

Quartile1MeansOfNumericAtts

4.05

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

21.54

Mean kurtosis among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-4.66

First quartile of skewness among attributes of the numeric type.

MeanMeansOfNumericAtts

16.45

Mean of means among attributes of the numeric type.

Quartile1StdDevOfNumericAtts

0.15

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

AutoCorrelation

0.16

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