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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5331

deactivated ARFF Publicly available Visibility: public Uploaded 16-07-2016 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: CHEMBL5331 (TID: 100948), and it has 139 rows and 66 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.

68 features

pXC50 (target)	numeric	83 unique values 0 missing
molecule_id (row identifier)	nominal	139 unique values 0 missing
SpMin1_Bh.s.	numeric	90 unique values 0 missing
SIC0	numeric	89 unique values 0 missing
nCrs	numeric	9 unique values 0 missing
CATS2D_02_PL	numeric	3 unique values 0 missing
C.002	numeric	9 unique values 0 missing
P_VSA_LogP_2	numeric	88 unique values 0 missing
SpMin1_Bh.m.	numeric	78 unique values 0 missing
nCs	numeric	11 unique values 0 missing
BIC0	numeric	75 unique values 0 missing
SpMin6_Bh.s.	numeric	104 unique values 0 missing
X1MulPer	numeric	136 unique values 0 missing
X1Per	numeric	137 unique values 0 missing
GATS2v	numeric	114 unique values 0 missing
CATS2D_03_PL	numeric	3 unique values 0 missing
ATSC2i	numeric	127 unique values 0 missing
SpMin5_Bh.p.	numeric	112 unique values 0 missing
SpMax8_Bh.e.	numeric	94 unique values 0 missing
X1Kup	numeric	132 unique values 0 missing
N.066	numeric	2 unique values 0 missing
nRNH2	numeric	2 unique values 0 missing
SpMax7_Bh.v.	numeric	100 unique values 0 missing
ATSC3v	numeric	134 unique values 0 missing
CATS2D_04_AL	numeric	16 unique values 0 missing
SpMin7_Bh.s.	numeric	97 unique values 0 missing
CATS2D_08_AP	numeric	3 unique values 0 missing
ATSC3i	numeric	128 unique values 0 missing
SpMin3_Bh.e.	numeric	116 unique values 0 missing
CATS2D_06_AP	numeric	3 unique values 0 missing
ATSC1i	numeric	117 unique values 0 missing
ATS3e	numeric	129 unique values 0 missing
GATS2p	numeric	114 unique values 0 missing
CATS2D_07_DL	numeric	11 unique values 0 missing
ATS7e	numeric	127 unique values 0 missing
SssCH2	numeric	114 unique values 0 missing
TPC	numeric	118 unique values 0 missing
SpMin5_Bh.s.	numeric	101 unique values 0 missing
ATS1e	numeric	122 unique values 0 missing
nBT	numeric	49 unique values 0 missing
ATS1i	numeric	120 unique values 0 missing
Wap	numeric	122 unique values 0 missing
ATS2e	numeric	119 unique values 0 missing
SpMax8_Bh.v.	numeric	94 unique values 0 missing
Psi_i_1	numeric	133 unique values 0 missing
ATS2v	numeric	128 unique values 0 missing
AAC	numeric	117 unique values 0 missing
IC0	numeric	117 unique values 0 missing
TIC3	numeric	131 unique values 0 missing
Chi1_EA.bo.	numeric	127 unique values 0 missing
ATS2p	numeric	125 unique values 0 missing
ATS3v	numeric	129 unique values 0 missing
TIC4	numeric	130 unique values 0 missing
TIC5	numeric	128 unique values 0 missing
ATSC8i	numeric	130 unique values 0 missing
ATSC6i	numeric	129 unique values 0 missing
ATSC7i	numeric	131 unique values 0 missing
TIC2	numeric	137 unique values 0 missing
Eig05_AEA.ed.	numeric	115 unique values 0 missing
P_VSA_MR_2	numeric	78 unique values 0 missing
SpMax7_Bh.e.	numeric	103 unique values 0 missing
Eta_L	numeric	133 unique values 0 missing
ATSC4i	numeric	130 unique values 0 missing
SpMax6_Bh.e.	numeric	105 unique values 0 missing
Eig07_AEA.ri.	numeric	122 unique values 0 missing
Eig07_AEA.ed.	numeric	111 unique values 0 missing
SpDiam_AEA.bo.	numeric	96 unique values 0 missing
SpMax8_Bh.i.	numeric	94 unique values 0 missing

Show all 68 features

62 properties

NumberOfInstances

139

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.

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.

Quartile2AttributeEntropy

Second quartile (Median) of entropy among attributes.

Dimensionality

0.49

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2KurtosisOfNumericAtts

-0.02

Second quartile (Median) of kurtosis 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

0.36

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

3.11

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

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MeanStdDevOfNumericAtts

2483.81

Mean standard deviation of attributes of the numeric type.

Quartile2MutualInformation

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

MajorityClassSize

Number of instances belonging to the most frequent class.

MinAttributeEntropy

Minimal entropy among attributes.

Quartile2SkewnessOfNumericAtts

0.24

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-1.26

Minimum kurtosis among attributes of the numeric type.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.42

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

MaxKurtosisOfNumericAtts

43.19

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

0.23

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxMeansOfNumericAtts

67138.71

Maximum of means among attributes of the numeric type.

MinMutualInformation

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

PercentageOfMissingValues

Percentage of missing values.

Quartile3KurtosisOfNumericAtts

0.55

Third quartile of kurtosis among attributes of the numeric type.

MaxMutualInformation

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

MinNominalAttDistinctValues

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

PercentageOfNumericFeatures

98.53

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

7.37

Third quartile of means among attributes of the numeric type.

MaxNominalAttDistinctValues

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

MinSkewnessOfNumericAtts

-1.63

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

1.47

Percentage of nominal attributes.

Quartile3MutualInformation

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

MaxSkewnessOfNumericAtts

6.34

Maximum skewness among attributes of the numeric type.

MinStdDevOfNumericAtts

0.04

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

0.74

Third quartile of skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

165991.33

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

-0.31

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

2.16

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

MeanAttributeEntropy

Average entropy of the attributes.

MinorityClassSize

Number of instances belonging to the least frequent class.

Quartile1MeansOfNumericAtts

1.47

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.

MeanKurtosisOfNumericAtts

1.01

Mean kurtosis among attributes of the numeric type.

NumberOfBinaryFeatures

Number of binary attributes.

Quartile1MutualInformation

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

MeanMeansOfNumericAtts

1024.82

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.24

First quartile of skewness among attributes of the numeric type.

AutoCorrelation

0.11

Average class difference between consecutive instances.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.18

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

Show all 62 properties