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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5533

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: CHEMBL5533 (TID: 100168), and it has 120 rows and 63 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.

65 features

pXC50 (target)	numeric	56 unique values 0 missing
SpMaxA_AEA.dm.	numeric	55 unique values 0 missing
P_VSA_m_4	numeric	10 unique values 0 missing
P_VSA_s_5	numeric	8 unique values 0 missing
CATS2D_04_LL	numeric	28 unique values 0 missing
nPyridines	numeric	2 unique values 0 missing
SM15_EA.ri.	numeric	108 unique values 0 missing
SM14_EA.ri.	numeric	109 unique values 0 missing
SM13_EA.ri.	numeric	108 unique values 0 missing
P_VSA_i_4	numeric	18 unique values 0 missing
CIC1	numeric	89 unique values 0 missing
SpMaxA_EA.bo.	numeric	62 unique values 0 missing
SM10_EA.ed.	numeric	103 unique values 0 missing
SM09_EA.ed.	numeric	101 unique values 0 missing
CATS2D_02_LL	numeric	28 unique values 0 missing
CIC0	numeric	82 unique values 0 missing
SaaN	numeric	35 unique values 0 missing
N.075	numeric	3 unique values 0 missing
NaaN	numeric	3 unique values 0 missing
P_VSA_MR_7	numeric	17 unique values 0 missing
NdssC	numeric	8 unique values 0 missing
SsCH3	numeric	96 unique values 0 missing
SIC1	numeric	78 unique values 0 missing
SpMaxA_EA.ed.	numeric	80 unique values 0 missing
SM05_EA.ed.	numeric	100 unique values 0 missing
P_VSA_e_3	numeric	14 unique values 0 missing
Eta_epsi_A	numeric	68 unique values 0 missing
SM14_EA.bo.	numeric	103 unique values 0 missing
SdsCH	numeric	72 unique values 0 missing
SM15_EA	numeric	105 unique values 0 missing
SdssC	numeric	76 unique values 0 missing
SpMax1_Bh.p.	numeric	67 unique values 0 missing
P_VSA_LogP_1	numeric	30 unique values 0 missing
C.016	numeric	5 unique values 0 missing
N.	numeric	28 unique values 0 missing
NssNH	numeric	3 unique values 0 missing
SssNH	numeric	40 unique values 0 missing
nSO2N	numeric	2 unique values 0 missing
nN	numeric	5 unique values 0 missing
Eig01_EA.bo.	numeric	75 unique values 0 missing
SM11_AEA.ri.	numeric	75 unique values 0 missing
SpDiam_EA.bo.	numeric	76 unique values 0 missing
SpMax_EA.bo.	numeric	75 unique values 0 missing
CATS2D_06_LL	numeric	26 unique values 0 missing
AAC	numeric	78 unique values 0 missing
BIC0	numeric	62 unique values 0 missing
IC0	numeric	78 unique values 0 missing
SIC0	numeric	67 unique values 0 missing
P_VSA_i_1	numeric	6 unique values 0 missing
molecule_id (row identifier)	nominal	120 unique values 0 missing
NdsCH	numeric	5 unique values 0 missing
nR.Cs	numeric	5 unique values 0 missing
Eig01_AEA.dm.	numeric	56 unique values 0 missing
SpDiam_AEA.dm.	numeric	60 unique values 0 missing
SpMax_AEA.dm.	numeric	56 unique values 0 missing
SM09_EA.bo.	numeric	100 unique values 0 missing
SM10_EA.bo.	numeric	102 unique values 0 missing
SM11_EA.bo.	numeric	104 unique values 0 missing
SM12_EA.bo.	numeric	107 unique values 0 missing
SM13_EA.bo.	numeric	104 unique values 0 missing
nCconj	numeric	8 unique values 0 missing
C.028	numeric	3 unique values 0 missing
N.070	numeric	2 unique values 0 missing
NaaaC	numeric	2 unique values 0 missing
SaaaC	numeric	34 unique values 0 missing

Show all 65 features

62 properties

NumberOfInstances

120

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

98.46

Percentage of numeric attributes.

PercentageOfSymbolicFeatures

1.54

Percentage of nominal attributes.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile1KurtosisOfNumericAtts

-1.04

First quartile of kurtosis among attributes of the numeric type.

Quartile1MeansOfNumericAtts

0.6

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

0.27

First quartile of skewness among attributes of the numeric type.

Quartile1StdDevOfNumericAtts

0.46

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

Quartile2AttributeEntropy

Second quartile (Median) of entropy among attributes.

Quartile2KurtosisOfNumericAtts

-0.16

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

Quartile2MeansOfNumericAtts

4.06

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

0.82

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

Quartile2StdDevOfNumericAtts

0.81

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

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

Quartile3KurtosisOfNumericAtts

1.26

Third quartile of kurtosis among attributes of the numeric type.

Quartile3MeansOfNumericAtts

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

1.15

Third quartile of skewness among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

1.82

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

AutoCorrelation

0.51

Average class difference between consecutive instances.

MeanMeansOfNumericAtts

7.42

Mean of means among attributes of the numeric type.

ClassEntropy

Entropy of the target attribute values.

Dimensionality

0.54

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

13.63

Maximum kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

26.76

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

3.61

Maximum skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

25.39

Maximum standard deviation of attributes of the numeric type.

MeanAttributeEntropy

Average entropy of the attributes.

MeanKurtosisOfNumericAtts

0.96

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

0.84

Mean skewness among attributes of the numeric type.

MeanStdDevOfNumericAtts

3.15

Mean standard deviation of attributes of the numeric type.

MinAttributeEntropy

Minimal entropy among attributes.

MinKurtosisOfNumericAtts

-1.37