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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5457

deactivated ARFF Publicly available Visibility: public Uploaded 16-07-2016 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: CHEMBL5457 (TID: 100036), and it has 194 rows and 62 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.

64 features

pXC50 (target)	numeric	146 unique values 0 missing
molecule_id (row identifier)	nominal	194 unique values 0 missing
SpMin1_Bh.e.	numeric	73 unique values 0 missing
SpMin1_Bh.v.	numeric	67 unique values 0 missing
SpMin1_Bh.p.	numeric	55 unique values 0 missing
SpMin1_Bh.i.	numeric	60 unique values 0 missing
D.Dtr10	numeric	88 unique values 0 missing
nR10	numeric	5 unique values 0 missing
nPyridines	numeric	3 unique values 0 missing
C.031	numeric	2 unique values 0 missing
C.027	numeric	4 unique values 0 missing
H.049	numeric	4 unique values 0 missing
N.075	numeric	4 unique values 0 missing
NaaN	numeric	4 unique values 0 missing
CATS2D_04_PL	numeric	5 unique values 0 missing
SaaN	numeric	174 unique values 0 missing
Eig01_EA.ri.	numeric	54 unique values 0 missing
SpDiam_EA.ri.	numeric	54 unique values 0 missing
SpMax_EA.ri.	numeric	54 unique values 0 missing
C.043	numeric	2 unique values 0 missing
GATS5p	numeric	159 unique values 0 missing
Eig01_AEA.ri.	numeric	60 unique values 0 missing
SpMax_AEA.ri.	numeric	60 unique values 0 missing
Eta_betaP	numeric	26 unique values 0 missing
SpDiam_AEA.bo.	numeric	116 unique values 0 missing
NaaO	numeric	2 unique values 0 missing
nFuranes	numeric	2 unique values 0 missing
SaaO	numeric	16 unique values 0 missing
SM15_EA.ed.	numeric	107 unique values 0 missing
SpMax1_Bh.m.	numeric	84 unique values 0 missing
SpDiam_AEA.ri.	numeric	63 unique values 0 missing
GATS2m	numeric	122 unique values 0 missing
SM09_EA.ed.	numeric	112 unique values 0 missing
C.006	numeric	4 unique values 0 missing
SM07_EA.ed.	numeric	107 unique values 0 missing
SM08_EA.ed.	numeric	111 unique values 0 missing
SM14_AEA.ed.	numeric	115 unique values 0 missing
SM15_AEA.ed.	numeric	115 unique values 0 missing
JGI3	numeric	42 unique values 0 missing
SM13_AEA.ed.	numeric	116 unique values 0 missing
D.Dtr09	numeric	25 unique values 0 missing
nR09	numeric	4 unique values 0 missing
SRW07	numeric	5 unique values 0 missing
SRW09	numeric	8 unique values 0 missing
N.070	numeric	2 unique values 0 missing
nArNHR	numeric	2 unique values 0 missing
piPC09	numeric	138 unique values 0 missing
CATS2D_04_DL	numeric	11 unique values 0 missing
SM14_EA.ri.	numeric	161 unique values 0 missing
SM15_EA.ri.	numeric	145 unique values 0 missing
SM12_AEA.ed.	numeric	115 unique values 0 missing
piPC06	numeric	124 unique values 0 missing
piPC07	numeric	137 unique values 0 missing
Eig01_AEA.bo.	numeric	42 unique values 0 missing
Eig01_EA.bo.	numeric	27 unique values 0 missing
SM11_AEA.ri.	numeric	27 unique values 0 missing
SpDiam_EA.bo.	numeric	27 unique values 0 missing
SpMax_AEA.bo.	numeric	42 unique values 0 missing
SpMax_EA.bo.	numeric	27 unique values 0 missing
MATS1e	numeric	92 unique values 0 missing
piPC08	numeric	135 unique values 0 missing
CATS2D_06_DP	numeric	2 unique values 0 missing
CATS2D_08_DD	numeric	2 unique values 0 missing
CATS2D_08_DP	numeric	2 unique values 0 missing

Show all 64 features

62 properties

NumberOfInstances

194

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

0.59

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

4.03

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

0.29

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

2.61

Mean standard deviation of attributes of the numeric type.

Quartile2SkewnessOfNumericAtts

-0.12

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

0.45

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-1.92

Minimum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-0.14

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxKurtosisOfNumericAtts

36.5

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

1.89

Third quartile of kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

87.08

Maximum of means among attributes of the numeric type.

MinNominalAttDistinctValues

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

PercentageOfNumericFeatures

98.44

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

7.48

Third quartile of means among attributes of the numeric type.

MaxMutualInformation

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

MinSkewnessOfNumericAtts

-1.07

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

1.56

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

0.7

Third quartile of skewness among attributes of the numeric type.

MaxSkewnessOfNumericAtts

5.73

Maximum skewness among attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

0.1

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

0.66

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

MaxStdDevOfNumericAtts

Maximum standard deviation of attributes of the numeric type.

MinorityClassSize

Number of instances belonging to the least frequent class.

Quartile1MeansOfNumericAtts

0.79

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

1.94

Mean kurtosis among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.58

First quartile of skewness among attributes of the numeric type.

MeanMeansOfNumericAtts

7.91

Mean of means among attributes of the numeric type.

Quartile1StdDevOfNumericAtts

0.12

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

AutoCorrelation

-0.19

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