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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2164

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: CHEMBL2164 (TID: 10083), and it has 128 rows and 67 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.

69 features

pXC50 (target)	numeric	85 unique values 0 missing
molecule_id (row identifier)	nominal	128 unique values 0 missing
nCar	numeric	18 unique values 0 missing
C.027	numeric	4 unique values 0 missing
SpMax3_Bh.e.	numeric	100 unique values 0 missing
SpMax3_Bh.p.	numeric	104 unique values 0 missing
SpMax3_Bh.v.	numeric	108 unique values 0 missing
NRS	numeric	6 unique values 0 missing
Eig03_EA.bo.	numeric	110 unique values 0 missing
SM13_AEA.ri.	numeric	110 unique values 0 missing
nAB	numeric	17 unique values 0 missing
SpMax3_Bh.i.	numeric	97 unique values 0 missing
nBM	numeric	23 unique values 0 missing
Uc	numeric	23 unique values 0 missing
SaaN	numeric	78 unique values 0 missing
Eig01_AEA.ri.	numeric	101 unique values 0 missing
SpMax_AEA.ri.	numeric	101 unique values 0 missing
NaasC	numeric	10 unique values 0 missing
Rperim	numeric	20 unique values 0 missing
H.049	numeric	4 unique values 0 missing
SpMax3_Bh.m.	numeric	97 unique values 0 missing
SM11_EA.ri.	numeric	125 unique values 0 missing
SM12_EA.ri.	numeric	121 unique values 0 missing
SM13_EA.ri.	numeric	123 unique values 0 missing
SM14_EA.ri.	numeric	125 unique values 0 missing
SM15_EA.ri.	numeric	121 unique values 0 missing
Eta_betaP	numeric	35 unique values 0 missing
RCI	numeric	28 unique values 0 missing
RFD	numeric	25 unique values 0 missing
N.075	numeric	6 unique values 0 missing
NaaN	numeric	6 unique values 0 missing
PCD	numeric	120 unique values 0 missing
SM10_EA.ri.	numeric	124 unique values 0 missing
JGI4	numeric	33 unique values 0 missing
SM10_EA.ed.	numeric	121 unique values 0 missing
SM11_EA.ed.	numeric	121 unique values 0 missing
SM12_EA.ed.	numeric	122 unique values 0 missing
SM13_EA.ed.	numeric	121 unique values 0 missing
SM14_EA.ed.	numeric	121 unique values 0 missing
SM15_EA.ed.	numeric	118 unique values 0 missing
SM12_AEA.ed.	numeric	123 unique values 0 missing
SM13_AEA.ed.	numeric	124 unique values 0 missing
nCsp2	numeric	21 unique values 0 missing
ALOGP	numeric	118 unique values 0 missing
ALOGP2	numeric	120 unique values 0 missing
SM09_EA.ri.	numeric	124 unique values 0 missing
Eig01_EA.ri.	numeric	97 unique values 0 missing
SpMax_EA.ri.	numeric	97 unique values 0 missing
Eig01_EA.ed.	numeric	100 unique values 0 missing
SM10_AEA.dm.	numeric	100 unique values 0 missing
SpMax_EA.ed.	numeric	100 unique values 0 missing
SpDiam_EA.ri.	numeric	96 unique values 0 missing
piID	numeric	120 unique values 0 missing
SpDiam_EA.ed.	numeric	103 unique values 0 missing
SM09_AEA.ed.	numeric	120 unique values 0 missing
SM10_AEA.ed.	numeric	118 unique values 0 missing
P_VSA_p_3	numeric	118 unique values 0 missing
P_VSA_v_3	numeric	118 unique values 0 missing
SM07_EA.ed.	numeric	121 unique values 0 missing
SM08_EA.ed.	numeric	122 unique values 0 missing
Eta_FL_A	numeric	83 unique values 0 missing
SM14_EA	numeric	122 unique values 0 missing
SM15_EA	numeric	121 unique values 0 missing
Eig01_AEA.ed.	numeric	86 unique values 0 missing
SpMax_AEA.ed.	numeric	86 unique values 0 missing
Eig02_EA.bo.	numeric	110 unique values 0 missing
SM12_AEA.ri.	numeric	110 unique values 0 missing
C.008	numeric	5 unique values 0 missing
SM11_AEA.ed.	numeric	122 unique values 0 missing

Show all 69 features

62 properties

NumberOfInstances

128

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.

MaxSkewnessOfNumericAtts

3.42

Maximum skewness among attributes of the numeric type.

MinStdDevOfNumericAtts

0.01

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

0.84

Third quartile of skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

45.04

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

0.18

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

2.1

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

MeanAttributeEntropy

Average entropy of the attributes.

MinorityClassSize

Number of instances belonging to the least frequent class.

Quartile1MeansOfNumericAtts

3.53

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.

MeanKurtosisOfNumericAtts

1.32

Mean kurtosis among attributes of the numeric type.

NumberOfBinaryFeatures

Number of binary attributes.

Quartile1MutualInformation

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

MeanMeansOfNumericAtts

14.59

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.48

First quartile of skewness among attributes of the numeric type.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.35

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

AutoCorrelation

0.34

Average class difference between consecutive instances.

MeanNoiseToSignalRatio

An estimate of the amount of irrelevant information in the attributes regarding the class. Equals (MeanAttributeEntropy - MeanMutualInformation) divided by MeanMutualInformation.

Quartile2AttributeEntropy

Second quartile (Median) of entropy among attributes.

ClassEntropy

Entropy of the target attribute values.

MeanNominalAttDistinctValues

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

Quartile2KurtosisOfNumericAtts

0.58

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

Dimensionality

0.54

Number of attributes divided by the number of instances.

MeanSkewnessOfNumericAtts

0.24

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

11.17

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.

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MeanStdDevOfNumericAtts

2.81

Mean standard deviation of attributes of the numeric type.

Quartile2MutualInformation

Second quartile (Median) of mutual information between the nominal attributes and the target attribute.

MajorityClassSize

Number of instances belonging to the most frequent class.

MinAttributeEntropy

Minimal entropy among attributes.

Quartile2SkewnessOfNumericAtts

0.56

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-0.62

Minimum kurtosis among attributes of the numeric type.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.99

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

MaxKurtosisOfNumericAtts

19.61

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

0.04

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxMeansOfNumericAtts

130.67

Maximum of means among attributes of the numeric type.

MinMutualInformation

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

PercentageOfMissingValues

Percentage of missing values.

Quartile3KurtosisOfNumericAtts

1.5

Third quartile of kurtosis 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.

PercentageOfNumericFeatures

98.55

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

17.62

Third quartile of means among attributes of the numeric type.

MaxNominalAttDistinctValues

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

MinSkewnessOfNumericAtts

-1.95

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

1.45

Percentage of nominal attributes.

Quartile3MutualInformation

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

Show all 62 properties