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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5619

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: CHEMBL5619 (TID: 101476), and it has 223 rows and 68 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.

70 features

pXC50 (target)	numeric	48 unique values 0 missing
molecule_id (row identifier)	nominal	223 unique values 0 missing
Eta_sh_y	numeric	149 unique values 0 missing
Eta_sh_x	numeric	66 unique values 0 missing
MATS1m	numeric	153 unique values 0 missing
P_VSA_s_1	numeric	13 unique values 0 missing
NddssS	numeric	5 unique values 0 missing
S.110	numeric	5 unique values 0 missing
SddssS	numeric	93 unique values 0 missing
MATS1e	numeric	164 unique values 0 missing
SpMax1_Bh.m.	numeric	128 unique values 0 missing
NdssC	numeric	9 unique values 0 missing
MAXDN	numeric	208 unique values 0 missing
SpMax1_Bh.s.	numeric	52 unique values 0 missing
SpDiam_AEA.dm.	numeric	159 unique values 0 missing
CATS2D_02_AA	numeric	8 unique values 0 missing
GATS1e	numeric	172 unique values 0 missing
Eig01_AEA.dm.	numeric	159 unique values 0 missing
SpMax_AEA.dm.	numeric	159 unique values 0 missing
MATS1p	numeric	161 unique values 0 missing
GATS1p	numeric	183 unique values 0 missing
nCconj	numeric	9 unique values 0 missing
nSO2N	numeric	4 unique values 0 missing
CATS2D_05_NL	numeric	8 unique values 0 missing
GATS3m	numeric	182 unique values 0 missing
IVDE	numeric	138 unique values 0 missing
C.017	numeric	4 unique values 0 missing
nR.Ct	numeric	4 unique values 0 missing
Eig01_AEA.bo.	numeric	148 unique values 0 missing
SpMax_AEA.bo.	numeric	148 unique values 0 missing
SpDiam_AEA.bo.	numeric	170 unique values 0 missing
PW5	numeric	61 unique values 0 missing
SpMax3_Bh.m.	numeric	186 unique values 0 missing
SpMax3_Bh.p.	numeric	196 unique values 0 missing
SdssC	numeric	180 unique values 0 missing
C.019	numeric	4 unique values 0 missing
SM11_EA	numeric	195 unique values 0 missing
MATS2s	numeric	165 unique values 0 missing
GATS1m	numeric	163 unique values 0 missing
Eig01_EA.bo.	numeric	152 unique values 0 missing
SM11_AEA.ri.	numeric	152 unique values 0 missing
SpMax_EA.bo.	numeric	152 unique values 0 missing
C.	numeric	109 unique values 0 missing
SM05_EA.ed.	numeric	190 unique values 0 missing
SM05_EA.bo.	numeric	181 unique values 0 missing
SpDiam_EA.bo.	numeric	153 unique values 0 missing
GATS2m	numeric	178 unique values 0 missing
DECC	numeric	175 unique values 0 missing
SM11_EA.ed.	numeric	189 unique values 0 missing
Eig01_AEA.ed.	numeric	140 unique values 0 missing
SpMax_AEA.ed.	numeric	140 unique values 0 missing
SM13_EA.ed.	numeric	190 unique values 0 missing
SpMax3_Bh.e.	numeric	181 unique values 0 missing
Eig03_EA.bo.	numeric	183 unique values 0 missing
SM13_AEA.ri.	numeric	183 unique values 0 missing
SM10_EA.ed.	numeric	195 unique values 0 missing
SM15_EA.ed.	numeric	182 unique values 0 missing
GATS6p	numeric	191 unique values 0 missing
SM15_AEA.ed.	numeric	195 unique values 0 missing
Eig01_EA	numeric	152 unique values 0 missing
SM09_AEA.bo.	numeric	152 unique values 0 missing
SpMax_EA	numeric	152 unique values 0 missing
N.	numeric	91 unique values 0 missing
nHet	numeric	14 unique values 0 missing
SM14_AEA.ed.	numeric	200 unique values 0 missing
SM09_EA	numeric	194 unique values 0 missing
SM12_EA.ed.	numeric	190 unique values 0 missing
SM14_EA.ed.	numeric	187 unique values 0 missing
SM09_EA.ed.	numeric	193 unique values 0 missing
ATSC1m	numeric	214 unique values 0 missing

Show all 70 features

62 properties

NumberOfInstances

223

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

1.06

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

Dimensionality

0.31

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2MeansOfNumericAtts

3.52

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

0.1

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

0.92

Mean standard deviation of attributes of the numeric type.

Quartile2SkewnessOfNumericAtts

-0.06

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

-1.17

Minimum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-2.02

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxKurtosisOfNumericAtts

37.46

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

2.35

Third quartile of kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

39.74

Maximum of means among attributes of the numeric type.

MinNominalAttDistinctValues

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

PercentageOfNumericFeatures

98.57

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

7.46

Third quartile of means among attributes of the numeric type.

MaxMutualInformation

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

MinSkewnessOfNumericAtts

-3.41

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

1.43

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

0.73

Third quartile of skewness among attributes of the numeric type.

MaxSkewnessOfNumericAtts

4.89

Maximum skewness among attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

0.14

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

1.28

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

MaxStdDevOfNumericAtts

5.33

Maximum standard deviation of attributes of the numeric type.

MinorityClassSize

Number of instances belonging to the least frequent class.

Quartile1MeansOfNumericAtts

0.77

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

2.34

Mean kurtosis among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.86

First quartile of skewness among attributes of the numeric type.

MeanMeansOfNumericAtts

7.27

Mean of means among attributes of the numeric type.

Quartile1StdDevOfNumericAtts

0.22

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

AutoCorrelation

0.63

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