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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1940

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: CHEMBL1940 (TID: 169), and it has 104 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	68 unique values 0 missing
IDE	numeric	79 unique values 0 missing
C.019	numeric	3 unique values 0 missing
HVcpx	numeric	82 unique values 0 missing
SM04_EA.dm.	numeric	46 unique values 0 missing
SM02_EA.dm.	numeric	46 unique values 0 missing
SsOH	numeric	41 unique values 0 missing
MCD	numeric	53 unique values 0 missing
nCrs	numeric	8 unique values 0 missing
LOC	numeric	64 unique values 0 missing
SM12_AEA.ri.	numeric	66 unique values 0 missing
Eig02_EA.bo.	numeric	66 unique values 0 missing
nCp	numeric	7 unique values 0 missing
Xindex	numeric	75 unique values 0 missing
N.074	numeric	3 unique values 0 missing
MATS2p	numeric	81 unique values 0 missing
MATS5i	numeric	85 unique values 0 missing
ATS6m	numeric	94 unique values 0 missing
NdssC	numeric	7 unique values 0 missing
nCONN	numeric	2 unique values 0 missing
nR.Cs	numeric	3 unique values 0 missing
C.041	numeric	2 unique values 0 missing
CATS2D_05_DL	numeric	7 unique values 0 missing
MATS2m	numeric	74 unique values 0 missing
ATS5m	numeric	93 unique values 0 missing
SM06_EA.dm.	numeric	41 unique values 0 missing
SM08_EA.dm.	numeric	40 unique values 0 missing
SM10_EA.dm.	numeric	37 unique values 0 missing
SM12_EA.dm.	numeric	32 unique values 0 missing
SM14_EA.dm.	numeric	33 unique values 0 missing
SpAD_EA.dm.	numeric	46 unique values 0 missing
SpDiam_EA.dm.	numeric	26 unique values 0 missing
ICR	numeric	75 unique values 0 missing
P_VSA_LogP_1	numeric	35 unique values 0 missing
MATS2v	numeric	80 unique values 0 missing
SsCH3	numeric	75 unique values 0 missing
NsCH3	numeric	8 unique values 0 missing
GATS5i	numeric	87 unique values 0 missing
MATS3v	numeric	84 unique values 0 missing
CATS2D_06_AL	numeric	21 unique values 0 missing
Eta_betaS_A	numeric	42 unique values 0 missing
H.051	numeric	9 unique values 0 missing
N.072	numeric	4 unique values 0 missing
GATS5p	numeric	88 unique values 0 missing
GNar	numeric	61 unique values 0 missing
DECC	numeric	77 unique values 0 missing
MATS3p	numeric	82 unique values 0 missing
Eta_sh_p	numeric	68 unique values 0 missing
molecule_id (row identifier)	nominal	104 unique values 0 missing
GATS3v	numeric	83 unique values 0 missing
P_VSA_LogP_2	numeric	29 unique values 0 missing
SpMAD_AEA.ed.	numeric	70 unique values 0 missing
C.001	numeric	7 unique values 0 missing
HNar	numeric	57 unique values 0 missing
PDI	numeric	56 unique values 0 missing
NsssN	numeric	4 unique values 0 missing
SsssN	numeric	42 unique values 0 missing
Vindex	numeric	75 unique values 0 missing
X0A	numeric	46 unique values 0 missing
Yindex	numeric	82 unique values 0 missing
BAC	numeric	37 unique values 0 missing
CATS2D_06_DA	numeric	5 unique values 0 missing
P_VSA_MR_3	numeric	6 unique values 0 missing
X1A	numeric	35 unique values 0 missing

Show all 64 features

62 properties

NumberOfInstances

104

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

98.44

Percentage of numeric attributes.

PercentageOfSymbolicFeatures

1.56

Percentage of nominal attributes.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile1KurtosisOfNumericAtts

-1.35

First quartile of kurtosis among attributes of the numeric type.

Quartile1MeansOfNumericAtts

0.63

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

-0.04

First quartile of skewness among attributes of the numeric type.

Quartile1StdDevOfNumericAtts

0.13

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

Quartile2AttributeEntropy

Second quartile (Median) of entropy among attributes.

Quartile2KurtosisOfNumericAtts

-0.98

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

Quartile2MeansOfNumericAtts

1.88

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

0.24

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

Quartile2StdDevOfNumericAtts

0.5

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

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

Quartile3KurtosisOfNumericAtts

-0.62

Third quartile of kurtosis among attributes of the numeric type.

Quartile3MeansOfNumericAtts

4.21

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

0.57

Third quartile of skewness among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

2.01

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

AutoCorrelation

0.15

Average class difference between consecutive instances.

MeanMeansOfNumericAtts

4.19

Mean of means among attributes of the numeric type.

ClassEntropy

Entropy of the target attribute values.

Dimensionality

0.62

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

3.4

Maximum kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

43.96

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

1.41

Maximum skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

34.58

Maximum standard deviation of attributes of the numeric type.

MeanAttributeEntropy

Average entropy of the attributes.

MeanKurtosisOfNumericAtts

-0.72

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

0.28

Mean skewness among attributes of the numeric type.

MeanStdDevOfNumericAtts

2.6

Mean standard deviation of attributes of the numeric type.

MinAttributeEntropy

Minimal entropy among attributes.

MinKurtosisOfNumericAtts

-2.04