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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1667689

deactivated ARFF Publicly available Visibility: public Uploaded 14-07-2016 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: CHEMBL1667689 (TID: 103881), and it has 13 rows and 180 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.

182 features

pXC50 (target)	numeric	13 unique values 0 missing
molecule_id (row identifier)	nominal	13 unique values 0 missing
ATS6i	numeric	13 unique values 0 missing
ATSC1s	numeric	13 unique values 0 missing
ATSC2s	numeric	13 unique values 0 missing
ATSC3s	numeric	13 unique values 0 missing
ATSC5e	numeric	13 unique values 0 missing
ATSC5s	numeric	13 unique values 0 missing
ATSC6s	numeric	13 unique values 0 missing
CATS2D_02_DA	numeric	4 unique values 0 missing
CATS2D_07_DA	numeric	4 unique values 0 missing
DELS	numeric	13 unique values 0 missing
Eig03_EA.dm.	numeric	13 unique values 0 missing
Eig04_EA.dm.	numeric	7 unique values 0 missing
Eig10_EA	numeric	13 unique values 0 missing
Eig12_AEA.ed.	numeric	12 unique values 0 missing
Eig13_AEA.dm.	numeric	12 unique values 0 missing
Eta_F_A	numeric	13 unique values 0 missing
GATS5p	numeric	13 unique values 0 missing
MATS4p	numeric	13 unique values 0 missing
MAXDN	numeric	11 unique values 0 missing
Me	numeric	13 unique values 0 missing
MPC03	numeric	11 unique values 0 missing
MPC04	numeric	12 unique values 0 missing
O.	numeric	11 unique values 0 missing
ON0V	numeric	11 unique values 0 missing
piPC08	numeric	13 unique values 0 missing
P_VSA_e_5	numeric	10 unique values 0 missing
P_VSA_LogP_5	numeric	11 unique values 0 missing
P_VSA_m_3	numeric	10 unique values 0 missing
SdO	numeric	13 unique values 0 missing
SdssC	numeric	13 unique values 0 missing
SM04_AEA.dm.	numeric	13 unique values 0 missing
SpMax2_Bh.s.	numeric	9 unique values 0 missing
SpMax4_Bh.s.	numeric	6 unique values 0 missing
SpMax6_Bh.s.	numeric	12 unique values 0 missing
SpMax7_Bh.s.	numeric	13 unique values 0 missing
SpMax7_Bh.v.	numeric	13 unique values 0 missing
SssS	numeric	13 unique values 0 missing
TIE	numeric	13 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
ATS3m	numeric	13 unique values 0 missing
ATS4m	numeric	13 unique values 0 missing
ATS4v	numeric	13 unique values 0 missing
ATS5p	numeric	13 unique values 0 missing
ATS5v	numeric	13 unique values 0 missing
ATS6e	numeric	13 unique values 0 missing
ATS6s	numeric	13 unique values 0 missing
ATS7i	numeric	13 unique values 0 missing
ATS7m	numeric	13 unique values 0 missing
ATS8m	numeric	13 unique values 0 missing
ATS8p	numeric	13 unique values 0 missing
ATS8s	numeric	13 unique values 0 missing
ATS8v	numeric	13 unique values 0 missing
ATSC5i	numeric	13 unique values 0 missing
ATSC5p	numeric	13 unique values 0 missing
ATSC7m	numeric	13 unique values 0 missing
ATSC7p	numeric	13 unique values 0 missing
ATSC8e	numeric	13 unique values 0 missing
ATSC8i	numeric	13 unique values 0 missing
ATSC8m	numeric	13 unique values 0 missing
ATSC8p	numeric	13 unique values 0 missing
ATSC8s	numeric	13 unique values 0 missing
ATSC8v	numeric	13 unique values 0 missing
BBI	numeric	10 unique values 0 missing
BID	numeric	12 unique values 0 missing
Chi0_AEA.bo.	numeric	13 unique values 0 missing
Chi0_AEA.dm.	numeric	13 unique values 0 missing
Chi0_AEA.ed.	numeric	13 unique values 0 missing
Chi0_AEA.ri.	numeric	13 unique values 0 missing
Chi0_EA	numeric	13 unique values 0 missing
Chi0_EA.ri.	numeric	13 unique values 0 missing
Chi1_AEA.bo.	numeric	13 unique values 0 missing
Chi1_AEA.dm.	numeric	13 unique values 0 missing
Chi1_AEA.ed.	numeric	13 unique values 0 missing
Chi1_AEA.ri.	numeric	13 unique values 0 missing
Chi1_EA	numeric	13 unique values 0 missing
Chi1_EA.bo.	numeric	13 unique values 0 missing
Chi1_EA.ri.	numeric	13 unique values 0 missing
CID	numeric	13 unique values 0 missing
CSI	numeric	13 unique values 0 missing
D.Dtr04	numeric	13 unique values 0 missing
Dz	numeric	12 unique values 0 missing
ECC	numeric	12 unique values 0 missing
Eig05_EA	numeric	13 unique values 0 missing
Eig06_AEA.bo.	numeric	9 unique values 0 missing
Eig06_AEA.ri.	numeric	12 unique values 0 missing
Eig06_EA	numeric	11 unique values 0 missing
Eig06_EA.bo.	numeric	11 unique values 0 missing
Eig06_EA.ed.	numeric	12 unique values 0 missing
Eig06_EA.ri.	numeric	13 unique values 0 missing
Eig08_AEA.bo.	numeric	12 unique values 0 missing
Eig08_AEA.dm.	numeric	12 unique values 0 missing
Eig08_AEA.ed.	numeric	13 unique values 0 missing
Eig08_AEA.ri.	numeric	13 unique values 0 missing
Eig08_EA	numeric	13 unique values 0 missing
Eig08_EA.ed.	numeric	13 unique values 0 missing
Eig08_EA.ri.	numeric	13 unique values 0 missing
Eig09_AEA.dm.	numeric	13 unique values 0 missing
Eig09_AEA.ed.	numeric	13 unique values 0 missing
Eig09_EA.ed.	numeric	11 unique values 0 missing
Eig10_AEA.ed.	numeric	12 unique values 0 missing
Eig12_AEA.bo.	numeric	13 unique values 0 missing
Eig13_AEA.ed.	numeric	12 unique values 0 missing
Eig14_AEA.dm.	numeric	12 unique values 0 missing
Eig14_AEA.ri.	numeric	12 unique values 0 missing
Eig14_EA	numeric	12 unique values 0 missing
Eig14_EA.bo.	numeric	13 unique values 0 missing
Eig14_EA.ri.	numeric	13 unique values 0 missing
Eig15_AEA.dm.	numeric	13 unique values 0 missing
Eta_alpha	numeric	13 unique values 0 missing
Eta_C	numeric	13 unique values 0 missing
Eta_epsi	numeric	13 unique values 0 missing
Eta_L	numeric	13 unique values 0 missing
GGI7	numeric	13 unique values 0 missing
GMTI	numeric	13 unique values 0 missing
GMTIV	numeric	13 unique values 0 missing
HDcpx	numeric	13 unique values 0 missing
IDDM	numeric	13 unique values 0 missing
IDET	numeric	13 unique values 0 missing
IDM	numeric	13 unique values 0 missing
IDMT	numeric	13 unique values 0 missing
IVDM	numeric	13 unique values 0 missing
LPRS	numeric	13 unique values 0 missing
MATS1m	numeric	12 unique values 0 missing
MDDD	numeric	13 unique values 0 missing
MPC01	numeric	10 unique values 0 missing
MPC02	numeric	10 unique values 0 missing
MPC05	numeric	13 unique values 0 missing
MPC06	numeric	12 unique values 0 missing
MSD	numeric	13 unique values 0 missing
MW	numeric	13 unique values 0 missing
MWC01	numeric	10 unique values 0 missing
MWC02	numeric	11 unique values 0 missing
MWC03	numeric	12 unique values 0 missing
MWC04	numeric	13 unique values 0 missing
MWC05	numeric	12 unique values 0 missing
nBO	numeric	10 unique values 0 missing
nHet	numeric	7 unique values 0 missing
nSK	numeric	11 unique values 0 missing
ON1	numeric	13 unique values 0 missing
Psi_e_0	numeric	13 unique values 0 missing
Psi_e_1	numeric	13 unique values 0 missing
Psi_i_1	numeric	13 unique values 0 missing
P_VSA_MR_1	numeric	8 unique values 0 missing
RDCHI	numeric	13 unique values 0 missing
RDSQ	numeric	13 unique values 0 missing
S0K	numeric	13 unique values 0 missing
S3K	numeric	13 unique values 0 missing
SAtot	numeric	13 unique values 0 missing
Se	numeric	13 unique values 0 missing
SM02_AEA.dm.	numeric	13 unique values 0 missing
SM02_EA	numeric	10 unique values 0 missing
SM02_EA.ri.	numeric	13 unique values 0 missing
SM03_AEA.ri.	numeric	13 unique values 0 missing
SM03_EA.bo.	numeric	11 unique values 0 missing
SM04_AEA.ri.	numeric	11 unique values 0 missing
SM05_EA.bo.	numeric	13 unique values 0 missing
SM08_AEA.dm.	numeric	12 unique values 0 missing
SM13_AEA.bo.	numeric	13 unique values 0 missing
SM14_AEA.bo.	numeric	11 unique values 0 missing
SM15_AEA.dm.	numeric	12 unique values 0 missing
SMTI	numeric	13 unique values 0 missing
SMTIV	numeric	13 unique values 0 missing
Sp	numeric	13 unique values 0 missing
SpAD_AEA.bo.	numeric	13 unique values 0 missing
SpAD_AEA.dm.	numeric	13 unique values 0 missing
SpAD_AEA.ed.	numeric	13 unique values 0 missing
SpAD_AEA.ri.	numeric	13 unique values 0 missing
SpAD_EA	numeric	13 unique values 0 missing
SpAD_EA.ed.	numeric	13 unique values 0 missing
SpAD_EA.ri.	numeric	13 unique values 0 missing
SpMax3_Bh.m.	numeric	13 unique values 0 missing
SpMax4_Bh.e.	numeric	12 unique values 0 missing
SpMax4_Bh.i.	numeric	13 unique values 0 missing
SpMax5_Bh.e.	numeric	13 unique values 0 missing
SpMax5_Bh.i.	numeric	13 unique values 0 missing
SpMax5_Bh.v.	numeric	13 unique values 0 missing
SpMaxA_AEA.bo.	numeric	12 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

Number of instances (rows) of the dataset.

NumberOfFeatures

182

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

181

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal attributes.

MeanStdDevOfNumericAtts

284.08

Mean standard deviation of 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.

MinAttributeEntropy

Minimal entropy among attributes.

Quartile2SkewnessOfNumericAtts

0.35

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

MajorityClassSize

Number of instances belonging to the most frequent class.

MinKurtosisOfNumericAtts

-2.34

Minimum kurtosis among attributes of the numeric type.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.56

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinMeansOfNumericAtts

-2.18

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxKurtosisOfNumericAtts

12.32

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

0.57

Third quartile of kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

34862.38

Maximum of means among attributes of the numeric type.

MinNominalAttDistinctValues

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

PercentageOfNumericFeatures

99.45

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

19.87

Third quartile of means among attributes of the numeric type.

MaxMutualInformation

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

MinSkewnessOfNumericAtts

-1.43

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.55

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

0.01

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

0.58

Third quartile of skewness among attributes of the numeric type.

MaxSkewnessOfNumericAtts

3.48

Maximum skewness among attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

-0.5

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

4.03

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

MaxStdDevOfNumericAtts

19872.09

Maximum 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

2.9

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

0.24

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

538.53

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.09

First quartile of skewness among attributes of the numeric type.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.22

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

AutoCorrelation

0.32

Average class difference between consecutive instances.

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.

ClassEntropy

Entropy of the target attribute values.

MeanNominalAttDistinctValues

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

Quartile2KurtosisOfNumericAtts

0.07

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

Dimensionality

Number of attributes divided by the number of instances.

MeanSkewnessOfNumericAtts

0.29

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

4.73

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.

Show all 62 properties