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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3308

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: CHEMBL3308 (TID: 12013), and it has 200 rows and 65 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.

67 features

pXC50 (target)	numeric	139 unique values 0 missing
molecule_id (row identifier)	nominal	200 unique values 0 missing
Eig04_AEA.dm.	numeric	106 unique values 0 missing
CATS2D_03_AA	numeric	7 unique values 0 missing
SpMAD_EA.dm.	numeric	116 unique values 0 missing
SpMaxA_EA.dm.	numeric	58 unique values 0 missing
CATS2D_06_AA	numeric	11 unique values 0 missing
C.040	numeric	8 unique values 0 missing
SM02_EA.dm.	numeric	72 unique values 0 missing
NdssC	numeric	9 unique values 0 missing
Eig02_EA.dm.	numeric	26 unique values 0 missing
P_VSA_s_5	numeric	17 unique values 0 missing
SpAD_EA.dm.	numeric	72 unique values 0 missing
X1A	numeric	39 unique values 0 missing
SM04_EA.dm.	numeric	72 unique values 0 missing
Eig01_EA.dm.	numeric	23 unique values 0 missing
SM06_EA.dm.	numeric	66 unique values 0 missing
SM08_EA.dm.	numeric	57 unique values 0 missing
SpMax_EA.dm.	numeric	23 unique values 0 missing
SpDiam_EA.dm.	numeric	27 unique values 0 missing
Eig03_AEA.dm.	numeric	92 unique values 0 missing
SM10_EA.dm.	numeric	57 unique values 0 missing
SM12_EA.dm.	numeric	55 unique values 0 missing
SM14_EA.dm.	numeric	55 unique values 0 missing
LOC	numeric	99 unique values 0 missing
CATS2D_05_AA	numeric	8 unique values 0 missing
SpMax2_Bh.s.	numeric	30 unique values 0 missing
GNar	numeric	78 unique values 0 missing
C.039	numeric	2 unique values 0 missing
nArCO	numeric	2 unique values 0 missing
MATS5s	numeric	159 unique values 0 missing
MCD	numeric	90 unique values 0 missing
Yindex	numeric	122 unique values 0 missing
Eig01_AEA.ri.	numeric	78 unique values 0 missing
Eig01_EA	numeric	66 unique values 0 missing
SM09_AEA.bo.	numeric	66 unique values 0 missing
SpDiam_EA	numeric	67 unique values 0 missing
SpMax_AEA.ri.	numeric	78 unique values 0 missing
SpMax_EA	numeric	66 unique values 0 missing
X0A	numeric	47 unique values 0 missing
Eig01_EA.bo.	numeric	66 unique values 0 missing
SM11_AEA.ri.	numeric	66 unique values 0 missing
SpDiam_EA.bo.	numeric	66 unique values 0 missing
SpMax_EA.bo.	numeric	66 unique values 0 missing
Eig01_AEA.bo.	numeric	71 unique values 0 missing
SpMax_AEA.bo.	numeric	71 unique values 0 missing
GATS8s	numeric	170 unique values 0 missing
ARR	numeric	58 unique values 0 missing
Eig02_EA.bo.	numeric	77 unique values 0 missing
SM12_AEA.ri.	numeric	77 unique values 0 missing
Eig02_AEA.ed.	numeric	60 unique values 0 missing
Eig02_AEA.ri.	numeric	78 unique values 0 missing
Eig02_EA	numeric	83 unique values 0 missing
SM10_AEA.bo.	numeric	83 unique values 0 missing
Eig02_AEA.bo.	numeric	70 unique values 0 missing
SM15_AEA.ed.	numeric	112 unique values 0 missing
SsF	numeric	48 unique values 0 missing
Vindex	numeric	92 unique values 0 missing
Xindex	numeric	98 unique values 0 missing
Eig05_EA.dm.	numeric	31 unique values 0 missing
SM12_EA.ed.	numeric	102 unique values 0 missing
SM13_EA.ed.	numeric	98 unique values 0 missing
SM14_EA.ed.	numeric	100 unique values 0 missing
SM15_EA.ed.	numeric	95 unique values 0 missing
SM15_EA.bo.	numeric	125 unique values 0 missing
HNar	numeric	87 unique values 0 missing
SM08_EA.ed.	numeric	112 unique values 0 missing

Show all 67 features

62 properties

NumberOfInstances

200

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

-0.69

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

Dimensionality

0.34

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2MeansOfNumericAtts

3.77

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

0.14

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

1.46

Mean standard deviation of attributes of the numeric type.

Quartile2SkewnessOfNumericAtts

-0.36

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

0.42

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-1.85

Minimum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-0.03

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxKurtosisOfNumericAtts

40.64

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

1.36

Third quartile of kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

37.5

Maximum of means among attributes of the numeric type.

MinNominalAttDistinctValues

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

PercentageOfNumericFeatures

98.51

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

5.75

Third quartile of means among attributes of the numeric type.

MaxMutualInformation

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

MinSkewnessOfNumericAtts

-3.25

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

1.49

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

0.55

Third quartile of skewness among attributes of the numeric type.

MaxSkewnessOfNumericAtts

3.93

Maximum skewness among attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

-1.44

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

1.43

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

MaxStdDevOfNumericAtts

22.28

Maximum standard deviation of attributes of the numeric type.

MinorityClassSize

Number of instances belonging to the least frequent class.

Quartile1MeansOfNumericAtts

1.61

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

2.41

Mean kurtosis among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.44

First quartile of skewness among attributes of the numeric type.

MeanMeansOfNumericAtts

6.62

Mean of means among attributes of the numeric type.

Quartile1StdDevOfNumericAtts

0.23

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

AutoCorrelation

0.18

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