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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2336

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: CHEMBL2336 (TID: 12536), and it has 202 rows and 64 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.

66 features

pXC50 (target)	numeric	145 unique values 0 missing
molecule_id (row identifier)	nominal	202 unique values 0 missing
Eig11_AEA.ed.	numeric	92 unique values 0 missing
Eig11_EA.ed.	numeric	101 unique values 0 missing
SM06_AEA.ri.	numeric	101 unique values 0 missing
MPC06	numeric	69 unique values 0 missing
Eig10_AEA.ri.	numeric	118 unique values 0 missing
Eig10_EA.ri.	numeric	110 unique values 0 missing
MPC10	numeric	98 unique values 0 missing
SpMaxA_AEA.dm.	numeric	62 unique values 0 missing
ATSC6i	numeric	188 unique values 0 missing
Eig11_EA	numeric	90 unique values 0 missing
SM05_AEA.dm.	numeric	90 unique values 0 missing
TPC	numeric	112 unique values 0 missing
Eig10_EA.bo.	numeric	88 unique values 0 missing
Eig10_EA	numeric	91 unique values 0 missing
SM04_AEA.dm.	numeric	91 unique values 0 missing
SM03_AEA.ed.	numeric	105 unique values 0 missing
Wap	numeric	118 unique values 0 missing
Eig13_AEA.bo.	numeric	96 unique values 0 missing
SpDiam_EA.ed.	numeric	94 unique values 0 missing
SM02_EA.ri.	numeric	149 unique values 0 missing
SRW08	numeric	109 unique values 0 missing
MWC04	numeric	101 unique values 0 missing
SRW06	numeric	98 unique values 0 missing
SpAD_EA.ri.	numeric	178 unique values 0 missing
ATSC5i	numeric	184 unique values 0 missing
MWC07	numeric	110 unique values 0 missing
MPC04	numeric	50 unique values 0 missing
X5	numeric	124 unique values 0 missing
SpAD_AEA.dm.	numeric	164 unique values 0 missing
RDSQ	numeric	124 unique values 0 missing
SpAD_AEA.ri.	numeric	178 unique values 0 missing
SpAD_EA	numeric	124 unique values 0 missing
SpAD_AEA.bo.	numeric	138 unique values 0 missing
ATS5m	numeric	179 unique values 0 missing
SpAD_EA.ed.	numeric	124 unique values 0 missing
MWC05	numeric	103 unique values 0 missing
Eig15_AEA.ri.	numeric	129 unique values 0 missing
Eig15_EA.ri.	numeric	137 unique values 0 missing
Chi0_EA.ed.	numeric	124 unique values 0 missing
Chi1_EA.ed.	numeric	122 unique values 0 missing
MPC07	numeric	81 unique values 0 missing
SM02_AEA.ed.	numeric	81 unique values 0 missing
Eig11_AEA.bo.	numeric	97 unique values 0 missing
SpMax5_Bh.e.	numeric	123 unique values 0 missing
MWC03	numeric	81 unique values 0 missing
ZM2	numeric	81 unique values 0 missing
Eig01_AEA.ed.	numeric	67 unique values 0 missing
Eig01_EA.ed.	numeric	80 unique values 0 missing
SM09_EA.ed.	numeric	118 unique values 0 missing
SM10_AEA.dm.	numeric	80 unique values 0 missing
SM10_EA.ed.	numeric	115 unique values 0 missing
SM11_EA.ed.	numeric	114 unique values 0 missing
SM12_EA.ed.	numeric	113 unique values 0 missing
SM13_EA.ed.	numeric	113 unique values 0 missing
SM14_EA.ed.	numeric	110 unique values 0 missing
SM15_EA.ed.	numeric	105 unique values 0 missing
SpMax_AEA.ed.	numeric	67 unique values 0 missing
SpMax_EA.ed.	numeric	80 unique values 0 missing
MWC02	numeric	49 unique values 0 missing
ZM1	numeric	49 unique values 0 missing
SM04_EA.ed.	numeric	116 unique values 0 missing
ATS6m	numeric	178 unique values 0 missing
MPC03	numeric	42 unique values 0 missing
Eig01_EA	numeric	75 unique values 0 missing

Show all 66 features

62 properties

NumberOfInstances

202

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

0.9

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

Dimensionality

0.33

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2MeansOfNumericAtts

7.08

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

-0.81

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

313.1

Mean standard deviation of attributes of the numeric type.

Quartile2SkewnessOfNumericAtts

-0.67

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

0.41

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-0.51

Minimum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

0.11

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxKurtosisOfNumericAtts

12.28

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

3.4

Third quartile of kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

39118.23

Maximum of means among attributes of the numeric type.

MinNominalAttDistinctValues

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

PercentageOfNumericFeatures

98.48

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

23.96

Third quartile of means among attributes of the numeric type.

MaxMutualInformation

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

MinSkewnessOfNumericAtts

-2.94

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

1.52

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

0.02

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

0.21

Third quartile of skewness among attributes of the numeric type.

MaxSkewnessOfNumericAtts

0.99

Maximum skewness among attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

0.2

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

0.99

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

MaxStdDevOfNumericAtts

20144.5

Maximum standard deviation of attributes of the numeric type.

MinorityClassSize

Number of instances belonging to the least frequent class.

Quartile1MeansOfNumericAtts

3.02

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

2.55

Mean kurtosis among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-1.44

First quartile of skewness among attributes of the numeric type.

MeanMeansOfNumericAtts

625.96

Mean of means among attributes of the numeric type.

Quartile1StdDevOfNumericAtts

0.23

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

AutoCorrelation

-0.21

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