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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4167

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: CHEMBL4167 (TID: 100599), and it has 28 rows and 113 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.

115 features

pXC50 (target)	numeric	11 unique values 0 missing
molecule_id (row identifier)	nominal	28 unique values 0 missing
ATSC3s	numeric	28 unique values 0 missing
Eig04_AEA.ri.	numeric	27 unique values 0 missing
Eig04_EA	numeric	24 unique values 0 missing
MPC10	numeric	26 unique values 0 missing
MWC05	numeric	27 unique values 0 missing
piID	numeric	27 unique values 0 missing
P_VSA_m_2	numeric	27 unique values 0 missing
SM02_AEA.ed.	numeric	26 unique values 0 missing
SM03_AEA.ed.	numeric	26 unique values 0 missing
SM04_EA	numeric	25 unique values 0 missing
SM12_AEA.bo.	numeric	24 unique values 0 missing
ATS4s	numeric	28 unique values 0 missing
BIC1	numeric	25 unique values 0 missing
BIC2	numeric	28 unique values 0 missing
CIC1	numeric	27 unique values 0 missing
CIC2	numeric	28 unique values 0 missing
SIC1	numeric	26 unique values 0 missing
SIC2	numeric	27 unique values 0 missing
ATSC5p	numeric	28 unique values 0 missing
Vindex	numeric	27 unique values 0 missing
Xindex	numeric	27 unique values 0 missing
Eig06_AEA.dm.	numeric	21 unique values 0 missing
SsCH3	numeric	28 unique values 0 missing
Eig03_AEA.bo.	numeric	26 unique values 0 missing
Eig03_AEA.ri.	numeric	24 unique values 0 missing
Eig03_EA	numeric	25 unique values 0 missing
Eig04_AEA.bo.	numeric	27 unique values 0 missing
Eig04_AEA.ed.	numeric	25 unique values 0 missing
Eig04_EA.ed.	numeric	26 unique values 0 missing
Eig04_EA.ri.	numeric	27 unique values 0 missing
Eig06_AEA.ed.	numeric	25 unique values 0 missing
Eig06_EA.ed.	numeric	25 unique values 0 missing
Eig07_AEA.ed.	numeric	25 unique values 0 missing
MPC03	numeric	23 unique values 0 missing
SM02_EA.ed.	numeric	27 unique values 0 missing
SM03_EA.ed.	numeric	26 unique values 0 missing
SM04_AEA.ed.	numeric	26 unique values 0 missing
SM04_EA.ed.	numeric	27 unique values 0 missing
SM05_AEA.ed.	numeric	27 unique values 0 missing
SM05_EA	numeric	21 unique values 0 missing
SM05_EA.ed.	numeric	27 unique values 0 missing
SM05_EA.ri.	numeric	28 unique values 0 missing
SM06_AEA.ed.	numeric	27 unique values 0 missing
SM06_EA	numeric	27 unique values 0 missing
SM06_EA.ed.	numeric	27 unique values 0 missing
SM06_EA.ri.	numeric	28 unique values 0 missing
SM07_AEA.ed.	numeric	27 unique values 0 missing
SM07_EA	numeric	27 unique values 0 missing
SM07_EA.ed.	numeric	27 unique values 0 missing
SM07_EA.ri.	numeric	26 unique values 0 missing
SM08_AEA.ed.	numeric	27 unique values 0 missing
SM08_EA	numeric	27 unique values 0 missing
SM09_AEA.ed.	numeric	27 unique values 0 missing
SM09_EA	numeric	27 unique values 0 missing
SM10_AEA.ed.	numeric	27 unique values 0 missing
SM10_EA	numeric	27 unique values 0 missing
SM11_AEA.bo.	numeric	25 unique values 0 missing
SM11_AEA.ed.	numeric	27 unique values 0 missing
SM11_EA	numeric	27 unique values 0 missing
SM12_AEA.ed.	numeric	27 unique values 0 missing
SM12_EA	numeric	27 unique values 0 missing
SM13_AEA.dm.	numeric	26 unique values 0 missing
SM13_AEA.ed.	numeric	27 unique values 0 missing
SM14_AEA.ed.	numeric	27 unique values 0 missing
SM15_AEA.dm.	numeric	25 unique values 0 missing
SM15_AEA.ed.	numeric	27 unique values 0 missing
SRW08	numeric	27 unique values 0 missing
ZM2MulPer	numeric	28 unique values 0 missing
ATS6i	numeric	28 unique values 0 missing
ATSC6m	numeric	28 unique values 0 missing
ATSC6v	numeric	28 unique values 0 missing
SpMax5_Bh.v.	numeric	25 unique values 0 missing
Eig01_AEA.dm.	numeric	19 unique values 0 missing
SpMax_AEA.dm.	numeric	19 unique values 0 missing
ATS1e	numeric	26 unique values 0 missing
ATS1i	numeric	26 unique values 0 missing
ATS1p	numeric	25 unique values 0 missing
ATS2e	numeric	26 unique values 0 missing
ATS2i	numeric	28 unique values 0 missing
ATS2p	numeric	28 unique values 0 missing
ATS3e	numeric	28 unique values 0 missing
ATS3p	numeric	28 unique values 0 missing
ATS4e	numeric	28 unique values 0 missing
ATS4i	numeric	28 unique values 0 missing
ATS5e	numeric	27 unique values 0 missing
ATS5i	numeric	28 unique values 0 missing
ATSC1v	numeric	26 unique values 0 missing
ATSC2s	numeric	28 unique values 0 missing
ATSC2v	numeric	28 unique values 0 missing
ATSC3m	numeric	28 unique values 0 missing
ATSC3p	numeric	28 unique values 0 missing
ATSC4p	numeric	28 unique values 0 missing
ATSC4v	numeric	28 unique values 0 missing
ATSC5m	numeric	28 unique values 0 missing
CIC0	numeric	26 unique values 0 missing
Eta_L	numeric	28 unique values 0 missing
Inflammat.80	numeric	2 unique values 0 missing
MAXDN	numeric	27 unique values 0 missing
nBT	numeric	20 unique values 0 missing
O.	numeric	20 unique values 0 missing
ON0V	numeric	28 unique values 0 missing
SAtot	numeric	27 unique values 0 missing
Sp	numeric	26 unique values 0 missing
SpMax4_Bh.i.	numeric	25 unique values 0 missing
SpMax6_Bh.e.	numeric	26 unique values 0 missing
SpMax6_Bh.m.	numeric	25 unique values 0 missing
SpMax8_Bh.e.	numeric	25 unique values 0 missing
SpMax8_Bh.m.	numeric	25 unique values 0 missing
SpMin5_Bh.e.	numeric	24 unique values 0 missing
SpMin6_Bh.i.	numeric	24 unique values 0 missing
SpMin6_Bh.p.	numeric	25 unique values 0 missing
SpMin6_Bh.v.	numeric	25 unique values 0 missing
SpMin7_Bh.m.	numeric	25 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

Number of instances (rows) of the dataset.

NumberOfFeatures

115

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

114

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal attributes.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.4

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-1.49

Minimum kurtosis among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxKurtosisOfNumericAtts

9.28

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

0.25

Minimum of means among attributes of the numeric type.

PercentageOfMissingValues

Percentage of missing values.

Quartile3KurtosisOfNumericAtts

3.07

Third quartile of kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

628.47

Maximum of means among attributes of the numeric type.

MinMutualInformation

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

PercentageOfNumericFeatures

99.13

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

13.17

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.

PercentageOfSymbolicFeatures

0.87

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.

MinSkewnessOfNumericAtts

-2.3

Minimum skewness among attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

0.08

Third quartile of skewness among attributes of the numeric type.

MaxSkewnessOfNumericAtts

2.06

Maximum skewness among attributes of the numeric type.

MinStdDevOfNumericAtts

0.09

Minimum standard deviation of attributes of the numeric type.

Quartile1KurtosisOfNumericAtts

-0.1

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

0.94

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

MaxStdDevOfNumericAtts

159.97

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1MeansOfNumericAtts

3.61

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.

MinorityClassSize

Number of instances belonging to the least frequent class.

Quartile1MutualInformation

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

MeanKurtosisOfNumericAtts

1.58

Mean kurtosis among attributes of the numeric type.

NumberOfBinaryFeatures

Number of binary attributes.

Quartile1SkewnessOfNumericAtts

-1.06

First quartile of skewness among attributes of the numeric type.

MeanMeansOfNumericAtts

20.9

Mean of means among attributes of the numeric type.

Quartile1StdDevOfNumericAtts

0.28

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

AutoCorrelation

0.52

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.

Quartile2KurtosisOfNumericAtts

1.28

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

Dimensionality

4.11

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2MeansOfNumericAtts

6.11

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

-0.35

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

4.82

Mean standard deviation of attributes of the numeric type.

Quartile2SkewnessOfNumericAtts

-0.61