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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4828

deactivated ARFF Publicly available Visibility: public Uploaded 15-07-2016 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: CHEMBL4828 (TID: 10309), and it has 133 rows and 59 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.

61 features

pXC50 (target)	numeric	117 unique values 0 missing
X3A	numeric	37 unique values 0 missing
Ui	numeric	13 unique values 0 missing
CATS2D_07_DA	numeric	2 unique values 0 missing
H.053	numeric	4 unique values 0 missing
C.006	numeric	4 unique values 0 missing
Eta_alpha_A	numeric	27 unique values 0 missing
nCbH	numeric	8 unique values 0 missing
BIC2	numeric	79 unique values 0 missing
NssO	numeric	3 unique values 0 missing
O.060	numeric	3 unique values 0 missing
GGI4	numeric	57 unique values 0 missing
Mi	numeric	27 unique values 0 missing
Hy	numeric	50 unique values 0 missing
nR10	numeric	3 unique values 0 missing
MPC08	numeric	54 unique values 0 missing
P_VSA_s_4	numeric	37 unique values 0 missing
P_VSA_LogP_1	numeric	17 unique values 0 missing
CATS2D_01_LL	numeric	16 unique values 0 missing
nBnz	numeric	5 unique values 0 missing
P_VSA_MR_6	numeric	37 unique values 0 missing
SpMax2_Bh.v.	numeric	56 unique values 0 missing
Eig03_EA.dm.	numeric	10 unique values 0 missing
SpMAD_AEA.ed.	numeric	55 unique values 0 missing
MPC07	numeric	55 unique values 0 missing
CATS2D_08_DA	numeric	2 unique values 0 missing
P_VSA_m_2	numeric	72 unique values 0 missing
CATS2D_02_LL	numeric	21 unique values 0 missing
P_VSA_LogP_5	numeric	24 unique values 0 missing
MPC09	numeric	55 unique values 0 missing
SpMAD_EA.bo.	numeric	73 unique values 0 missing
GATS1p	numeric	69 unique values 0 missing
ARR	numeric	28 unique values 0 missing
C.	numeric	50 unique values 0 missing
C.024	numeric	9 unique values 0 missing
CATS2D_03_AA	numeric	2 unique values 0 missing
Eta_betaP_A	numeric	47 unique values 0 missing
JGI6	numeric	20 unique values 0 missing
Mp	numeric	44 unique values 0 missing
NaaCH	numeric	9 unique values 0 missing
PW5	numeric	34 unique values 0 missing
SaaCH	numeric	95 unique values 0 missing
CATS2D_05_AA	numeric	3 unique values 0 missing
Eta_beta_A	numeric	65 unique values 0 missing
PCR	numeric	63 unique values 0 missing
SssO	numeric	39 unique values 0 missing
molecule_id (row identifier)	nominal	133 unique values 0 missing
Eta_betaP	numeric	21 unique values 0 missing
JGI4	numeric	37 unique values 0 missing
JGI7	numeric	20 unique values 0 missing
MATS2p	numeric	69 unique values 0 missing
MATS2v	numeric	65 unique values 0 missing
nAB	numeric	7 unique values 0 missing
nArOR	numeric	3 unique values 0 missing
nBM	numeric	13 unique values 0 missing
nCar	numeric	7 unique values 0 missing
nCsp2	numeric	13 unique values 0 missing
PCD	numeric	80 unique values 0 missing
RCI	numeric	10 unique values 0 missing
SpMax2_Bh.m.	numeric	55 unique values 0 missing
Uc	numeric	13 unique values 0 missing

Show all 61 features

62 properties

NumberOfInstances

133

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

98.36

Percentage of numeric attributes.

PercentageOfSymbolicFeatures

1.64

Percentage of nominal attributes.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile1KurtosisOfNumericAtts

-0.72

First quartile of kurtosis among attributes of the numeric type.

Quartile1MeansOfNumericAtts

0.48

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

-0.13

First quartile of skewness among attributes of the numeric type.

Quartile1StdDevOfNumericAtts

0.1

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

Quartile2AttributeEntropy

Second quartile (Median) of entropy among attributes.

Quartile2KurtosisOfNumericAtts

-0.47

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

Quartile2MeansOfNumericAtts

1.41

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

0.54

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

Quartile2StdDevOfNumericAtts

0.52

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

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

Quartile3KurtosisOfNumericAtts

0.08

Third quartile of kurtosis among attributes of the numeric type.

Quartile3MeansOfNumericAtts

8.81

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

0.85

Third quartile of skewness among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

4.1

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

AutoCorrelation

0.19

Average class difference between consecutive instances.

MeanMeansOfNumericAtts

10.38

Mean of means among attributes of the numeric type.

ClassEntropy

Entropy of the target attribute values.

Dimensionality

0.46

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

3.61

Maximum kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

136.35

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

1.79

Maximum skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

33.12

Maximum standard deviation of attributes of the numeric type.

MeanAttributeEntropy

Average entropy of the attributes.

MeanKurtosisOfNumericAtts

-0.17

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

0.44

Mean skewness among attributes of the numeric type.

MeanStdDevOfNumericAtts

3.31

Mean standard deviation of attributes of the numeric type.

MinAttributeEntropy

Minimal entropy among attributes.

MinKurtosisOfNumericAtts

-1.69