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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2363

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: CHEMBL2363 (TID: 10358), and it has 903 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	522 unique values 0 missing
molecule_id (row identifier)	nominal	903 unique values 0 missing
SpMin2_Bh.i.	numeric	252 unique values 0 missing
SpMin1_Bh.v.	numeric	187 unique values 0 missing
SpMin2_Bh.v.	numeric	211 unique values 0 missing
nR10	numeric	4 unique values 0 missing
SpMin2_Bh.m.	numeric	268 unique values 0 missing
CATS2D_07_PL	numeric	7 unique values 0 missing
Eig06_EA.bo.	numeric	384 unique values 0 missing
Eta_betaP	numeric	39 unique values 0 missing
DECC	numeric	387 unique values 0 missing
SpMin2_Bh.e.	numeric	267 unique values 0 missing
Ui	numeric	23 unique values 0 missing
nBM	numeric	20 unique values 0 missing
Uc	numeric	20 unique values 0 missing
Eig05_EA.bo.	numeric	326 unique values 0 missing
SM15_AEA.ri.	numeric	326 unique values 0 missing
nR06	numeric	5 unique values 0 missing
SpMin1_Bh.p.	numeric	161 unique values 0 missing
GATS6i	numeric	433 unique values 0 missing
TRS	numeric	13 unique values 0 missing
nPyridines	numeric	2 unique values 0 missing
ICR	numeric	314 unique values 0 missing
CATS2D_07_DL	numeric	10 unique values 0 missing
Xindex	numeric	226 unique values 0 missing
Vindex	numeric	180 unique values 0 missing
Eig03_EA.ri.	numeric	467 unique values 0 missing
Eig05_AEA.bo.	numeric	296 unique values 0 missing
SpMax2_Bh.e.	numeric	251 unique values 0 missing
Eig06_AEA.ed.	numeric	324 unique values 0 missing
Yindex	numeric	355 unique values 0 missing
SpMax2_Bh.v.	numeric	265 unique values 0 missing
SpMax2_Bh.p.	numeric	265 unique values 0 missing
D.Dtr10	numeric	299 unique values 0 missing
Eig06_EA	numeric	333 unique values 0 missing
SM14_AEA.bo.	numeric	333 unique values 0 missing
SpMax2_Bh.i.	numeric	232 unique values 0 missing
C.043	numeric	3 unique values 0 missing
Eig06_AEA.ri.	numeric	416 unique values 0 missing
SpMax2_Bh.m.	numeric	297 unique values 0 missing
SRW09	numeric	23 unique values 0 missing
nCar	numeric	17 unique values 0 missing
D.Dtr09	numeric	156 unique values 0 missing
nR09	numeric	4 unique values 0 missing
IDE	numeric	433 unique values 0 missing
Eig05_EA.ri.	numeric	334 unique values 0 missing
Rperim	numeric	18 unique values 0 missing
MATS6i	numeric	404 unique values 0 missing
SpMax1_Bh.s.	numeric	94 unique values 0 missing
SM07_EA.dm.	numeric	44 unique values 0 missing
SM09_EA.dm.	numeric	38 unique values 0 missing
SM11_EA.dm.	numeric	36 unique values 0 missing
SM13_EA.dm.	numeric	35 unique values 0 missing
SM15_EA.dm.	numeric	35 unique values 0 missing
SRW07	numeric	11 unique values 0 missing
HVcpx	numeric	411 unique values 0 missing
N.075	numeric	4 unique values 0 missing
NaaN	numeric	4 unique values 0 missing
Eig01_EA.bo.	numeric	195 unique values 0 missing
SM11_AEA.ri.	numeric	195 unique values 0 missing
SpDiam_EA.bo.	numeric	194 unique values 0 missing
SpMax_EA.bo.	numeric	195 unique values 0 missing
nAB	numeric	14 unique values 0 missing
SpMin2_Bh.s.	numeric	294 unique values 0 missing
SM03_EA.dm.	numeric	25 unique values 0 missing
SM05_EA.dm.	numeric	46 unique values 0 missing
Eig03_AEA.bo.	numeric	391 unique values 0 missing
CATS2D_06_DA	numeric	6 unique values 0 missing
piPC05	numeric	450 unique values 0 missing

Show all 69 features

62 properties

NumberOfInstances

903

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

14.84

Maximum skewness among attributes of the numeric type.

MinStdDevOfNumericAtts

0.04

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

1.11

Third quartile of skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

67.91

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

-0.07

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

1.52

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

1.58

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

6.31

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

4.94

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-1.64

First quartile of skewness among attributes of the numeric type.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.19

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

AutoCorrelation

-0.17

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

1.62

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

Dimensionality

0.08

Number of attributes divided by the number of instances.

MeanSkewnessOfNumericAtts

0.14

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

2.39

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

2.63

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

0.21

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-0.92

Minimum kurtosis among attributes of the numeric type.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.32

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

MaxKurtosisOfNumericAtts

236.7

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-0

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxMeansOfNumericAtts

65.97

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

6.06

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

4.07

Third quartile of means among attributes of the numeric type.

MaxNominalAttDistinctValues

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

MinSkewnessOfNumericAtts

-2.62

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