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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4892

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: CHEMBL4892 (TID: 10651), and it has 235 rows and 65 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.

67 features

pXC50 (target)	numeric	178 unique values 0 missing
molecule_id (row identifier)	nominal	235 unique values 0 missing
P_VSA_MR_6	numeric	170 unique values 0 missing
nBM	numeric	20 unique values 0 missing
Uc	numeric	20 unique values 0 missing
P_VSA_s_4	numeric	149 unique values 0 missing
nCsp2	numeric	19 unique values 0 missing
Eta_betaP	numeric	38 unique values 0 missing
P_VSA_e_2	numeric	196 unique values 0 missing
Ui	numeric	22 unique values 0 missing
NRS	numeric	5 unique values 0 missing
nCar	numeric	19 unique values 0 missing
NaaCH	numeric	15 unique values 0 missing
P_VSA_p_3	numeric	196 unique values 0 missing
P_VSA_v_3	numeric	196 unique values 0 missing
C.024	numeric	14 unique values 0 missing
NaasC	numeric	10 unique values 0 missing
P_VSA_m_2	numeric	197 unique values 0 missing
P_VSA_i_2	numeric	196 unique values 0 missing
Eta_FL	numeric	198 unique values 0 missing
piPC03	numeric	141 unique values 0 missing
Eta_F_A	numeric	176 unique values 0 missing
SM04_EA.bo.	numeric	156 unique values 0 missing
GATS2i	numeric	173 unique values 0 missing
SaaCH	numeric	219 unique values 0 missing
SpMax3_Bh.p.	numeric	145 unique values 0 missing
SpMax3_Bh.v.	numeric	138 unique values 0 missing
GGI6	numeric	132 unique values 0 missing
Eta_beta_A	numeric	130 unique values 0 missing
Eta_betaP_A	numeric	96 unique values 0 missing
SpMAD_EA.bo.	numeric	127 unique values 0 missing
Eig08_AEA.ed.	numeric	126 unique values 0 missing
Eta_F	numeric	218 unique values 0 missing
SM06_AEA.bo.	numeric	161 unique values 0 missing
S3K	numeric	198 unique values 0 missing
SpMax4_Bh.m.	numeric	168 unique values 0 missing
SM05_AEA.bo.	numeric	157 unique values 0 missing
SsssN	numeric	178 unique values 0 missing
SM04_AEA.bo.	numeric	152 unique values 0 missing
Eig04_EA	numeric	142 unique values 0 missing
SM12_AEA.bo.	numeric	142 unique values 0 missing
MWC08	numeric	148 unique values 0 missing
MWC09	numeric	153 unique values 0 missing
SM03_EA.bo.	numeric	71 unique values 0 missing
SRW10	numeric	147 unique values 0 missing
TWC	numeric	146 unique values 0 missing
Eig05_AEA.bo.	numeric	143 unique values 0 missing
Eig05_EA.bo.	numeric	141 unique values 0 missing
SM15_AEA.ri.	numeric	141 unique values 0 missing
ATS2v	numeric	187 unique values 0 missing
Pol	numeric	47 unique values 0 missing
X4sol	numeric	163 unique values 0 missing
Eig05_EA.ed.	numeric	133 unique values 0 missing
MWC07	numeric	145 unique values 0 missing
SM03_EA.ri.	numeric	151 unique values 0 missing
SM04_AEA.ed.	numeric	149 unique values 0 missing
SM05_AEA.ed.	numeric	149 unique values 0 missing
SM06_EA	numeric	141 unique values 0 missing
SM14_AEA.dm.	numeric	133 unique values 0 missing
SM03_AEA.bo.	numeric	143 unique values 0 missing
SM06_AEA.ed.	numeric	147 unique values 0 missing
SM07_AEA.ed.	numeric	150 unique values 0 missing
Eig06_AEA.ed.	numeric	126 unique values 0 missing
Eig04_AEA.bo.	numeric	144 unique values 0 missing
Eig12_EA	numeric	108 unique values 0 missing
Eig12_EA.ri.	numeric	151 unique values 0 missing
SM06_AEA.dm.	numeric	108 unique values 0 missing

Show all 67 features

62 properties

NumberOfInstances

235

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

-0.03

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

Dimensionality

0.29

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2MeansOfNumericAtts

5.75

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

-0.61

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

5.24

Mean standard deviation of attributes of the numeric type.

Quartile2SkewnessOfNumericAtts

-0.82

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

0.53

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-1.31

Minimum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

0.25

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxKurtosisOfNumericAtts

1.06

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

0.42

Third quartile of kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

137.93

Maximum of means among attributes of the numeric type.

MinNominalAttDistinctValues

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

PercentageOfNumericFeatures

98.51

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

11.21

Third quartile of means among attributes of the numeric type.

MaxMutualInformation

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

MinSkewnessOfNumericAtts

-1.5

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

1.49

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

0.09

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

-0.11

Third quartile of skewness among attributes of the numeric type.

MaxSkewnessOfNumericAtts

0.57

Maximum skewness among attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

-0.47

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

2.5

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

MaxStdDevOfNumericAtts

41.2

Maximum standard deviation of attributes of the numeric type.

MinorityClassSize

Number of instances belonging to the least frequent class.

Quartile1MeansOfNumericAtts

3.37

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

-0.01

Mean kurtosis among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-1.08

First quartile of skewness among attributes of the numeric type.

MeanMeansOfNumericAtts

17.64

Mean of means among attributes of the numeric type.

Quartile1StdDevOfNumericAtts

0.4

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

AutoCorrelation

-0.09

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