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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5570

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: CHEMBL5570 (TID: 101021), and it has 81 rows and 61 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.

63 features

pXC50 (target)	numeric	70 unique values 0 missing
molecule_id (row identifier)	nominal	81 unique values 0 missing
SpMin1_Bh.p.	numeric	35 unique values 0 missing
SpMin2_Bh.m.	numeric	34 unique values 0 missing
SpMin1_Bh.e.	numeric	33 unique values 0 missing
CATS2D_03_LL	numeric	13 unique values 0 missing
NssCH2	numeric	13 unique values 0 missing
CATS2D_05_DA	numeric	3 unique values 0 missing
SpMin1_Bh.m.	numeric	35 unique values 0 missing
CATS2D_02_LL	numeric	14 unique values 0 missing
CATS2D_08_AL	numeric	15 unique values 0 missing
CATS2D_03_DL	numeric	7 unique values 0 missing
CATS2D_05_DD	numeric	2 unique values 0 missing
C.034	numeric	2 unique values 0 missing
JGI1	numeric	50 unique values 0 missing
SpDiam_AEA.ed.	numeric	31 unique values 0 missing
MATS3m	numeric	65 unique values 0 missing
SdssC	numeric	78 unique values 0 missing
MATS2s	numeric	69 unique values 0 missing
GATS2m	numeric	65 unique values 0 missing
ATS8p	numeric	75 unique values 0 missing
MATS3p	numeric	65 unique values 0 missing
X5v	numeric	79 unique values 0 missing
SpMin1_Bh.i.	numeric	28 unique values 0 missing
CATS2D_01_LL	numeric	13 unique values 0 missing
ATS8e	numeric	79 unique values 0 missing
ATS8i	numeric	74 unique values 0 missing
ATSC8v	numeric	81 unique values 0 missing
SssCH2	numeric	73 unique values 0 missing
ATSC8p	numeric	81 unique values 0 missing
MATS3e	numeric	72 unique values 0 missing
NssNH	numeric	4 unique values 0 missing
SssNH	numeric	76 unique values 0 missing
ATSC6v	numeric	81 unique values 0 missing
SpMin1_Bh.v.	numeric	40 unique values 0 missing
MATS6i	numeric	69 unique values 0 missing
C.002	numeric	8 unique values 0 missing
CATS2D_02_DL	numeric	8 unique values 0 missing
CATS2D_04_DL	numeric	8 unique values 0 missing
StsC	numeric	21 unique values 0 missing
SpMAD_AEA.dm.	numeric	56 unique values 0 missing
SM13_EA.ed.	numeric	57 unique values 0 missing
SM14_EA.ed.	numeric	63 unique values 0 missing
C.043	numeric	2 unique values 0 missing
N.074	numeric	3 unique values 0 missing
nArCN	numeric	2 unique values 0 missing
nCsp	numeric	3 unique values 0 missing
nTB	numeric	3 unique values 0 missing
NtN	numeric	3 unique values 0 missing
NtsC	numeric	3 unique values 0 missing
StN	numeric	24 unique values 0 missing
CATS2D_09_AL	numeric	15 unique values 0 missing
MATS3v	numeric	70 unique values 0 missing
JGI8	numeric	9 unique values 0 missing
Eig01_AEA.ed.	numeric	16 unique values 0 missing
Eig01_EA	numeric	26 unique values 0 missing
Eig01_EA.ed.	numeric	21 unique values 0 missing
SM09_AEA.bo.	numeric	26 unique values 0 missing
SM10_AEA.dm.	numeric	21 unique values 0 missing
SM15_EA.ed.	numeric	59 unique values 0 missing
SpDiam_EA	numeric	26 unique values 0 missing
SpMax_AEA.ed.	numeric	16 unique values 0 missing
SpMax_EA	numeric	26 unique values 0 missing

Show all 63 features

62 properties

NumberOfInstances

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

0.16

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

Dimensionality

0.78

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2MeansOfNumericAtts

3.26

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

0.22

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

1.13

Mean standard deviation of attributes of the numeric type.

Quartile2SkewnessOfNumericAtts

0.38

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

-1.68

Minimum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-0.31

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxKurtosisOfNumericAtts

5.94

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

0.64

Third quartile of kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

36.58

Maximum of means among attributes of the numeric type.

MinNominalAttDistinctValues

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

PercentageOfNumericFeatures

98.41

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

6.93

Third quartile of means among attributes of the numeric type.

MaxMutualInformation

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

MinSkewnessOfNumericAtts

-1.14

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

1.59

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

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

0.83

Third quartile of skewness among attributes of the numeric type.

MaxSkewnessOfNumericAtts

2.19

Maximum skewness among attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

-0.72

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

1.48

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

MaxStdDevOfNumericAtts

4.58

Maximum standard deviation of attributes of the numeric type.

MinorityClassSize

Number of instances belonging to the least frequent class.

Quartile1MeansOfNumericAtts

0.37

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

0.16

Mean kurtosis among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.57

First quartile of skewness among attributes of the numeric type.

MeanMeansOfNumericAtts

5.66

Mean of means among attributes of the numeric type.

Quartile1StdDevOfNumericAtts

0.09

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

AutoCorrelation

0.29

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