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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1781865

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: CHEMBL1781865 (TID: 104157), and it has 14 rows and 113 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.

115 features

pXC50 (target)	numeric	14 unique values 0 missing
molecule_id (row identifier)	nominal	14 unique values 0 missing
AECC	numeric	11 unique values 0 missing
ATS1m	numeric	13 unique values 0 missing
ATS1p	numeric	13 unique values 0 missing
ATS1v	numeric	13 unique values 0 missing
ATS2e	numeric	13 unique values 0 missing
ATS2m	numeric	14 unique values 0 missing
ATS2p	numeric	14 unique values 0 missing
ATS2v	numeric	14 unique values 0 missing
ATS3p	numeric	14 unique values 0 missing
ATS3v	numeric	14 unique values 0 missing
ATS4e	numeric	14 unique values 0 missing
ATS4m	numeric	14 unique values 0 missing
ATS4s	numeric	14 unique values 0 missing
ATS5s	numeric	13 unique values 0 missing
ATSC1p	numeric	13 unique values 0 missing
ATSC2p	numeric	14 unique values 0 missing
ATSC3m	numeric	14 unique values 0 missing
ATSC4m	numeric	14 unique values 0 missing
ATSC5m	numeric	14 unique values 0 missing
ATSC5p	numeric	14 unique values 0 missing
ATSC6p	numeric	14 unique values 0 missing
ATSC7p	numeric	14 unique values 0 missing
ATSC8p	numeric	14 unique values 0 missing
BLI	numeric	13 unique values 0 missing
C.	numeric	12 unique values 0 missing
C.024	numeric	8 unique values 0 missing
CATS2D_02_DL	numeric	2 unique values 0 missing
CATS2D_03_DL	numeric	3 unique values 0 missing
CATS2D_05_AL	numeric	6 unique values 0 missing
CATS2D_06_AL	numeric	6 unique values 0 missing
CATS2D_07_AL	numeric	6 unique values 0 missing
CATS2D_07_PL	numeric	2 unique values 0 missing
CATS2D_08_DL	numeric	5 unique values 0 missing
CATS2D_08_PL	numeric	3 unique values 0 missing
Chi0_EA.bo.	numeric	12 unique values 0 missing
Chi1_EA.bo.	numeric	12 unique values 0 missing
Chi1_EA.ed.	numeric	11 unique values 0 missing
CSI	numeric	11 unique values 0 missing
D.Dtr05	numeric	11 unique values 0 missing
D.Dtr06	numeric	11 unique values 0 missing
Dz	numeric	12 unique values 0 missing
ECC	numeric	11 unique values 0 missing
Eig03_AEA.ri.	numeric	9 unique values 0 missing
Eig03_EA	numeric	7 unique values 0 missing
Eig03_EA.ri.	numeric	10 unique values 0 missing
Eig04_AEA.ed.	numeric	8 unique values 0 missing
Eig04_AEA.ri.	numeric	10 unique values 0 missing
Eig04_EA	numeric	10 unique values 0 missing
Eig04_EA.ed.	numeric	10 unique values 0 missing
Eig04_EA.ri.	numeric	12 unique values 0 missing
Eig05_AEA.ed.	numeric	10 unique values 0 missing
Eig05_AEA.ri.	numeric	12 unique values 0 missing
Eig05_EA	numeric	11 unique values 0 missing
Eig05_EA.ed.	numeric	10 unique values 0 missing
Eig05_EA.ri.	numeric	13 unique values 0 missing
Eig06_AEA.ed.	numeric	11 unique values 0 missing
Eig08_EA.bo.	numeric	12 unique values 0 missing
Eig08_EA.ri.	numeric	11 unique values 0 missing
Eig09_EA.ri.	numeric	11 unique values 0 missing
Eig11_AEA.bo.	numeric	12 unique values 0 missing
Eig11_AEA.ri.	numeric	13 unique values 0 missing
Eig11_EA	numeric	10 unique values 0 missing
Eig11_EA.bo.	numeric	11 unique values 0 missing
Eig11_EA.ri.	numeric	12 unique values 0 missing
Eig14_AEA.ed.	numeric	10 unique values 0 missing
Eig14_AEA.ri.	numeric	13 unique values 0 missing
Eig14_EA	numeric	10 unique values 0 missing
Eig14_EA.bo.	numeric	12 unique values 0 missing
Eig14_EA.ri.	numeric	12 unique values 0 missing
Eig15_AEA.ed.	numeric	11 unique values 0 missing
Eta_epsi	numeric	13 unique values 0 missing
Eta_L	numeric	14 unique values 0 missing
Eta_sh_y	numeric	11 unique values 0 missing
GATS1i	numeric	13 unique values 0 missing
GATS3p	numeric	14 unique values 0 missing
GATS8i	numeric	13 unique values 0 missing
GMTI	numeric	11 unique values 0 missing
GMTIV	numeric	14 unique values 0 missing
HVcpx	numeric	11 unique values 0 missing
IAC	numeric	13 unique values 0 missing
IDE	numeric	11 unique values 0 missing
MATS1i	numeric	13 unique values 0 missing
MATS6v	numeric	14 unique values 0 missing
MATS7i	numeric	14 unique values 0 missing
MATS7v	numeric	14 unique values 0 missing
MAXDP	numeric	14 unique values 0 missing
MDDD	numeric	11 unique values 0 missing
Mi	numeric	10 unique values 0 missing
MSD	numeric	11 unique values 0 missing
N.	numeric	12 unique values 0 missing
nBnz	numeric	3 unique values 0 missing
nCar	numeric	6 unique values 0 missing
nCb.	numeric	6 unique values 0 missing
nCbH	numeric	6 unique values 0 missing
nCsp2	numeric	7 unique values 0 missing
ON0	numeric	9 unique values 0 missing
PHI	numeric	13 unique values 0 missing
Psi_e_0	numeric	14 unique values 0 missing
Psi_e_1	numeric	14 unique values 0 missing
Psi_i_0	numeric	13 unique values 0 missing
Psi_i_1	numeric	14 unique values 0 missing
P_VSA_i_3	numeric	13 unique values 0 missing
P_VSA_MR_6	numeric	13 unique values 0 missing
P_VSA_p_3	numeric	13 unique values 0 missing
P_VSA_v_3	numeric	13 unique values 0 missing
RDCHI	numeric	11 unique values 0 missing
S1K	numeric	13 unique values 0 missing
S2K	numeric	13 unique values 0 missing
S3K	numeric	13 unique values 0 missing
SaaCH	numeric	14 unique values 0 missing
SAtot	numeric	13 unique values 0 missing
SM02_EA.ed.	numeric	11 unique values 0 missing
SM02_EA.ri.	numeric	13 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

Number of instances (rows) of the dataset.

NumberOfFeatures

115

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

114

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

8.21

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2KurtosisOfNumericAtts

-0.29

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

-0.03

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

4.12

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

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MeanStdDevOfNumericAtts

268.67

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

-0.04

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-2.24

Minimum kurtosis among attributes of the numeric type.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.74

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

MaxKurtosisOfNumericAtts

4.21

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-0.26

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxMeansOfNumericAtts

39120.36

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

0.21

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

99.13

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

10.84

Third quartile of means among attributes of the numeric type.

MaxNominalAttDistinctValues

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

MinSkewnessOfNumericAtts

-1.4

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.87

Percentage of nominal attributes.

Quartile3MutualInformation

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

MaxSkewnessOfNumericAtts

1.89

Maximum skewness among attributes of the numeric type.

MinStdDevOfNumericAtts

0.01

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

0.28

Third quartile of skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

22284.06

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

-0.94

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

3.39

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

2.1

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

-0.3

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

477.57

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.37

First quartile of skewness among attributes of the numeric type.

AutoCorrelation

0.34

Average class difference between consecutive instances.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.24

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

Show all 62 properties