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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3446

deactivated ARFF Publicly available Visibility: public Uploaded 14-07-2016 by unknown
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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: CHEMBL3446 (TID: 17005), and it has 128 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	78 unique values 0 missing
GATS6v	numeric	110 unique values 0 missing
SpMAD_EA.bo.	numeric	91 unique values 0 missing
SpMax_AEA.bo.	numeric	42 unique values 0 missing
SpDiam_AEA.bo.	numeric	51 unique values 0 missing
Eig01_AEA.bo.	numeric	42 unique values 0 missing
MPC08	numeric	84 unique values 0 missing
MPC07	numeric	77 unique values 0 missing
SM07_EA.bo.	numeric	92 unique values 0 missing
SaaN	numeric	73 unique values 0 missing
nAB	numeric	12 unique values 0 missing
MATS4p	numeric	106 unique values 0 missing
H.048	numeric	5 unique values 0 missing
C.033	numeric	3 unique values 0 missing
PCD	numeric	111 unique values 0 missing
SpMin1_Bh.p.	numeric	52 unique values 0 missing
MATS4v	numeric	98 unique values 0 missing
SM06_EA.bo.	numeric	107 unique values 0 missing
N.073	numeric	3 unique values 0 missing
MATS6v	numeric	111 unique values 0 missing
piPC03	numeric	98 unique values 0 missing
MPC09	numeric	85 unique values 0 missing
MPC10	numeric	87 unique values 0 missing
Eta_betaP	numeric	29 unique values 0 missing
PW5	numeric	32 unique values 0 missing
X4A	numeric	25 unique values 0 missing
SM05_EA.bo.	numeric	92 unique values 0 missing
ARR	numeric	59 unique values 0 missing
C.029	numeric	3 unique values 0 missing
P_VSA_LogP_6	numeric	33 unique values 0 missing
X2A	numeric	34 unique values 0 missing
MATS5s	numeric	102 unique values 0 missing
SpMax1_Bh.v.	numeric	64 unique values 0 missing
NNRS	numeric	10 unique values 0 missing
RCI	numeric	24 unique values 0 missing
RFD	numeric	24 unique values 0 missing
piPC06	numeric	102 unique values 0 missing
piPC07	numeric	108 unique values 0 missing
piPC08	numeric	108 unique values 0 missing
piPC09	numeric	112 unique values 0 missing
piPC10	numeric	112 unique values 0 missing
piPC05	numeric	100 unique values 0 missing
PCR	numeric	90 unique values 0 missing
piPC04	numeric	100 unique values 0 missing
NaaaC	numeric	4 unique values 0 missing
nPyrazines	numeric	2 unique values 0 missing
SpMax1_Bh.e.	numeric	67 unique values 0 missing
SpMax1_Bh.i.	numeric	67 unique values 0 missing
molecule_id (row identifier)	nominal	128 unique values 0 missing
nPyrroles	numeric	2 unique values 0 missing
SaaaC	numeric	74 unique values 0 missing
Eig01_EA.bo.	numeric	38 unique values 0 missing
SM08_EA.bo.	numeric	101 unique values 0 missing
SM09_EA.bo.	numeric	93 unique values 0 missing
SM10_EA.bo.	numeric	94 unique values 0 missing
SM11_AEA.ri.	numeric	38 unique values 0 missing
SM11_EA.bo.	numeric	92 unique values 0 missing
SM12_EA.bo.	numeric	89 unique values 0 missing
SM13_EA.bo.	numeric	92 unique values 0 missing
SM14_EA.bo.	numeric	87 unique values 0 missing
SM15_EA.bo.	numeric	82 unique values 0 missing
SpDiam_EA.bo.	numeric	38 unique values 0 missing
SpMax_EA.bo.	numeric	38 unique values 0 missing

Show all 63 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.

Quartile1MutualInformation

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

PercentageOfBinaryFeatures

Percentage of binary attributes.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

PercentageOfMissingValues

Percentage of missing values.

PercentageOfNumericFeatures

98.41

Percentage of numeric attributes.

PercentageOfSymbolicFeatures

1.59

Percentage of nominal attributes.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile1KurtosisOfNumericAtts

-1.37

First quartile of kurtosis among attributes of the numeric type.

Quartile1MeansOfNumericAtts

0.82

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.

Quartile1SkewnessOfNumericAtts

-0.43

First quartile of skewness among attributes of the numeric type.

Quartile1StdDevOfNumericAtts

0.14

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

Quartile2AttributeEntropy

Second quartile (Median) of entropy among attributes.

Quartile2KurtosisOfNumericAtts

-0.91

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

Quartile2MeansOfNumericAtts

4.55

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

Quartile2MutualInformation

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

Quartile2SkewnessOfNumericAtts

-0.2

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

Quartile2StdDevOfNumericAtts

0.43

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

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

Quartile3KurtosisOfNumericAtts

-0.32

Third quartile of kurtosis among attributes of the numeric type.

Quartile3MeansOfNumericAtts

7.23

Third quartile of means among attributes of the numeric type.

Quartile3MutualInformation

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

Quartile3SkewnessOfNumericAtts

0.04

Third quartile of skewness among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

0.92

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

AutoCorrelation

-0.04

Average class difference between consecutive instances.

MeanMeansOfNumericAtts

5.8

Mean of means among attributes of the numeric type.

ClassEntropy

Entropy of the target attribute values.

Dimensionality

0.49

Number of attributes divided by the number of instances.

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.

MajorityClassSize

Number of instances belonging to the most frequent class.

MaxAttributeEntropy

Maximum entropy among attributes.

MaxKurtosisOfNumericAtts

2.97

Maximum kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

22.59

Maximum of means among attributes of the numeric type.

MaxMutualInformation

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

MaxNominalAttDistinctValues

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

MaxSkewnessOfNumericAtts

0.92

Maximum skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

14.37

Maximum standard deviation of attributes of the numeric type.

MeanAttributeEntropy

Average entropy of the attributes.

MeanKurtosisOfNumericAtts

-0.75

Mean kurtosis among attributes of the numeric type.

NumberOfBinaryFeatures

Number of binary attributes.

MeanMutualInformation

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

MeanNoiseToSignalRatio

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

MeanNominalAttDistinctValues

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

MeanSkewnessOfNumericAtts

-0.14

Mean skewness among attributes of the numeric type.

MeanStdDevOfNumericAtts

0.91

Mean standard deviation of attributes of the numeric type.

MinAttributeEntropy

Minimal entropy among attributes.

MinKurtosisOfNumericAtts

-2.03