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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1841

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: CHEMBL1841 (TID: 11755), and it has 1089 rows and 70 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.

72 features

pXC50 (target)	numeric	216 unique values 0 missing
molecule_id (row identifier)	nominal	1089 unique values 0 missing
CATS2D_08_DP	numeric	6 unique values 0 missing
Eig08_EA.ed.	numeric	809 unique values 0 missing
SM03_AEA.ri.	numeric	809 unique values 0 missing
X5sol	numeric	905 unique values 0 missing
SM04_EA.bo.	numeric	627 unique values 0 missing
Eig08_EA.ri.	numeric	683 unique values 0 missing
Eig08_AEA.ri.	numeric	696 unique values 0 missing
D.Dtr09	numeric	565 unique values 0 missing
X1sol	numeric	840 unique values 0 missing
ATS1m	numeric	624 unique values 0 missing
Eig08_EA	numeric	629 unique values 0 missing
SM02_AEA.dm.	numeric	629 unique values 0 missing
X2sol	numeric	917 unique values 0 missing
Eig07_EA.bo.	numeric	657 unique values 0 missing
X3sol	numeric	921 unique values 0 missing
Eig07_EA.ed.	numeric	831 unique values 0 missing
SM02_AEA.ri.	numeric	831 unique values 0 missing
AECC	numeric	780 unique values 0 missing
Eig09_EA.ed.	numeric	794 unique values 0 missing
SM04_AEA.ri.	numeric	794 unique values 0 missing
Eig09_AEA.ed.	numeric	685 unique values 0 missing
HVcpx	numeric	696 unique values 0 missing
ICR	numeric	563 unique values 0 missing
XMOD	numeric	1026 unique values 0 missing
Eig08_AEA.ed.	numeric	704 unique values 0 missing
SM06_EA.bo.	numeric	658 unique values 0 missing
IDE	numeric	713 unique values 0 missing
ATS2m	numeric	653 unique values 0 missing
X4sol	numeric	926 unique values 0 missing
GMTIV	numeric	1058 unique values 0 missing
UNIP	numeric	242 unique values 0 missing
Eig09_AEA.dm.	numeric	685 unique values 0 missing
MSD	numeric	904 unique values 0 missing
X4v	numeric	942 unique values 0 missing
X0sol	numeric	615 unique values 0 missing
Eig01_EA.bo.	numeric	486 unique values 0 missing
SM11_AEA.ri.	numeric	486 unique values 0 missing
SpDiam_EA.bo.	numeric	486 unique values 0 missing
SpMax_EA.bo.	numeric	486 unique values 0 missing
SpMax6_Bh.m.	numeric	622 unique values 0 missing
Eig09_EA.bo.	numeric	698 unique values 0 missing
Eta_betaP	numeric	64 unique values 0 missing
Eig08_AEA.dm.	numeric	687 unique values 0 missing
SpMax3_Bh.m.	numeric	457 unique values 0 missing
Eig07_AEA.ed.	numeric	723 unique values 0 missing
P_VSA_e_3	numeric	349 unique values 0 missing
X1v	numeric	991 unique values 0 missing
P_VSA_m_2	numeric	1009 unique values 0 missing
DECC	numeric	718 unique values 0 missing
SpMin1_Bh.p.	numeric	199 unique values 0 missing
SpMax4_Bh.m.	numeric	569 unique values 0 missing
SpMin1_Bh.v.	numeric	203 unique values 0 missing
Chi0_EA.dm.	numeric	931 unique values 0 missing
Eta_alpha	numeric	648 unique values 0 missing
X3v	numeric	975 unique values 0 missing
ATS4m	numeric	727 unique values 0 missing
X1	numeric	765 unique values 0 missing
Eig10_EA	numeric	640 unique values 0 missing
SM04_AEA.dm.	numeric	640 unique values 0 missing
Eig09_EA	numeric	632 unique values 0 missing
SM03_AEA.dm.	numeric	632 unique values 0 missing
CATS2D_02_DL	numeric	16 unique values 0 missing
X4	numeric	938 unique values 0 missing
SM08_EA.bo.	numeric	700 unique values 0 missing
Eig09_AEA.ri.	numeric	688 unique values 0 missing
piPC10	numeric	806 unique values 0 missing
Eig06_EA.bo.	numeric	655 unique values 0 missing
Hy	numeric	514 unique values 0 missing
SM10_EA.bo.	numeric	770 unique values 0 missing
SpMin7_Bh.e.	numeric	528 unique values 0 missing

Show all 72 features

62 properties

NumberOfInstances

1089

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

6.32

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

Dimensionality

0.07

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2MeansOfNumericAtts

4.01

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

0.25

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

1036.46

Mean standard deviation of attributes of the numeric type.

Quartile2SkewnessOfNumericAtts

-0.76

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

0.71

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-0.03

Minimum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

0.18

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxKurtosisOfNumericAtts

396.18

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

14.73

Third quartile of kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

39302.08

Maximum of means among attributes of the numeric type.

MinNominalAttDistinctValues

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

PercentageOfNumericFeatures

98.61

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

9.81

Third quartile of means among attributes of the numeric type.

MaxMutualInformation

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

MinSkewnessOfNumericAtts

-3.29

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

1.39

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

0.05

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

1.35

Third quartile of skewness among attributes of the numeric type.

MaxSkewnessOfNumericAtts

17.87

Maximum skewness among attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

2.69

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

2.81

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

MaxStdDevOfNumericAtts

73215.04

Maximum standard deviation of attributes of the numeric type.

MinorityClassSize

Number of instances belonging to the least frequent class.

Quartile1MeansOfNumericAtts

2.16

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

17.16

Mean kurtosis among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-1.35

First quartile of skewness among attributes of the numeric type.

MeanMeansOfNumericAtts

566.65

Mean of means among attributes of the numeric type.

Quartile1StdDevOfNumericAtts

0.42

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

AutoCorrelation

0.18

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