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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4101

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: CHEMBL4101 (TID: 11969), and it has 1246 rows and 139 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.

141 features

pXC50 (target)	numeric	129 unique values 0 missing
molecule_id (row identifier)	nominal	1246 unique values 0 missing
Cl.090	numeric	2 unique values 0 missing
Eig11_EA.ri.	numeric	795 unique values 0 missing
SpMax3_Bh.m.	numeric	514 unique values 0 missing
ATS6m	numeric	854 unique values 0 missing
Eig09_EA.ri.	numeric	757 unique values 0 missing
SpMax5_Bh.m.	numeric	670 unique values 0 missing
Eig11_EA	numeric	699 unique values 0 missing
SM05_AEA.dm.	numeric	699 unique values 0 missing
Eig09_EA.ed.	numeric	859 unique values 0 missing
SM04_AEA.ri.	numeric	859 unique values 0 missing
Eig11_AEA.dm.	numeric	757 unique values 0 missing
Eig06_EA.ed.	numeric	932 unique values 0 missing
SM15_AEA.dm.	numeric	932 unique values 0 missing
CATS2D_06_DD	numeric	8 unique values 0 missing
Eig09_EA.bo.	numeric	759 unique values 0 missing
SpMAD_AEA.dm.	numeric	238 unique values 0 missing
C.008	numeric	11 unique values 0 missing
SaaNH	numeric	283 unique values 0 missing
Eig11_EA.ed.	numeric	802 unique values 0 missing
SM06_AEA.ri.	numeric	802 unique values 0 missing
C.026	numeric	9 unique values 0 missing
Eig12_EA.ri.	numeric	819 unique values 0 missing
Eig14_AEA.ed.	numeric	727 unique values 0 missing
SpMax3_Bh.p.	numeric	544 unique values 0 missing
X4sol	numeric	1020 unique values 0 missing
Eig15_AEA.ed.	numeric	706 unique values 0 missing
Eig11_AEA.bo.	numeric	733 unique values 0 missing
Eig13_AEA.ed.	numeric	694 unique values 0 missing
Eig05_EA	numeric	696 unique values 0 missing
SM13_AEA.bo.	numeric	696 unique values 0 missing
Eig06_EA	numeric	696 unique values 0 missing
SM14_AEA.bo.	numeric	696 unique values 0 missing
ZM2Kup	numeric	1184 unique values 0 missing
Eig12_AEA.ed.	numeric	725 unique values 0 missing
ATS8m	numeric	923 unique values 0 missing
SpMaxA_EA.dm.	numeric	134 unique values 0 missing
ZM2Per	numeric	1193 unique values 0 missing
Eig11_AEA.ri.	numeric	809 unique values 0 missing
SpMax4_Bh.m.	numeric	641 unique values 0 missing
Eig10_EA.ed.	numeric	844 unique values 0 missing
SM05_AEA.ri.	numeric	844 unique values 0 missing
Eig05_AEA.bo.	numeric	676 unique values 0 missing
Eig06_EA.bo.	numeric	724 unique values 0 missing
Psi_i_t	numeric	17 unique values 0 missing
Eig03_EA.ed.	numeric	897 unique values 0 missing
SM12_AEA.dm.	numeric	897 unique values 0 missing
nPyrroles	numeric	3 unique values 0 missing
Eig06_AEA.bo.	numeric	672 unique values 0 missing
ZM2MulPer	numeric	1203 unique values 0 missing
Eig11_AEA.ed.	numeric	704 unique values 0 missing
ZM2V	numeric	422 unique values 0 missing
Eig09_AEA.ed.	numeric	736 unique values 0 missing
Eig10_EA.bo.	numeric	755 unique values 0 missing
SpMax5_Bh.p.	numeric	644 unique values 0 missing
Eig08_AEA.ed.	numeric	769 unique values 0 missing
Eig08_EA.bo.	numeric	735 unique values 0 missing
Eig08_EA.ed.	numeric	882 unique values 0 missing
SM03_AEA.ri.	numeric	882 unique values 0 missing
SM03_AEA.bo.	numeric	625 unique values 0 missing
Eig03_EA	numeric	605 unique values 0 missing
SM11_AEA.bo.	numeric	605 unique values 0 missing
GATS2v	numeric	413 unique values 0 missing
Yindex	numeric	548 unique values 0 missing
Eig08_EA	numeric	687 unique values 0 missing
SM02_AEA.dm.	numeric	687 unique values 0 missing
Eig06_EA.ri.	numeric	769 unique values 0 missing
SpMax3_Bh.v.	numeric	547 unique values 0 missing
SM04_EA	numeric	282 unique values 0 missing
X5sol	numeric	1003 unique values 0 missing
Eig04_AEA.bo.	numeric	666 unique values 0 missing
Eig06_AEA.ed.	numeric	774 unique values 0 missing
Eta_beta	numeric	194 unique values 0 missing
Eig03_EA.bo.	numeric	648 unique values 0 missing
SM13_AEA.ri.	numeric	648 unique values 0 missing
SM04_EA.bo.	numeric	674 unique values 0 missing
Eig06_AEA.ri.	numeric	782 unique values 0 missing
piPC02	numeric	315 unique values 0 missing
SM02_EA.bo.	numeric	315 unique values 0 missing
nBnz	numeric	5 unique values 0 missing
nCb.	numeric	13 unique values 0 missing
nCbH	numeric	16 unique values 0 missing
Eig05_EA.bo.	numeric	721 unique values 0 missing
SM15_AEA.ri.	numeric	721 unique values 0 missing
Xindex	numeric	322 unique values 0 missing
Eig12_EA.bo.	numeric	755 unique values 0 missing
Eig12_AEA.ri.	numeric	823 unique values 0 missing
SpMin3_Bh.e.	numeric	510 unique values 0 missing
SM03_AEA.ed.	numeric	612 unique values 0 missing
MWC05	numeric	660 unique values 0 missing
piPC03	numeric	605 unique values 0 missing
Eig03_AEA.bo.	numeric	596 unique values 0 missing
X5	numeric	1015 unique values 0 missing
Eig02_EA	numeric	557 unique values 0 missing
SM10_AEA.bo.	numeric	557 unique values 0 missing
Vindex	numeric	259 unique values 0 missing
Eig10_AEA.dm.	numeric	769 unique values 0 missing
Eig02_AEA.ri.	numeric	580 unique values 0 missing
SpMax6_Bh.m.	numeric	668 unique values 0 missing
SpMax5_Bh.v.	numeric	638 unique values 0 missing
Eig03_AEA.ri.	numeric	647 unique values 0 missing
TPC	numeric	807 unique values 0 missing
Wap	numeric	1015 unique values 0 missing
SpMax6_Bh.s.	numeric	753 unique values 0 missing
Eig07_AEA.bo.	numeric	672 unique values 0 missing
Eig13_EA.ed.	numeric	825 unique values 0 missing
SM08_AEA.ri.	numeric	825 unique values 0 missing
ATS1m	numeric	702 unique values 0 missing
SpMin3_Bh.v.	numeric	461 unique values 0 missing
SM04_AEA.bo.	numeric	663 unique values 0 missing
SM06_AEA.bo.	numeric	677 unique values 0 missing
SpMax1_Bh.s.	numeric	219 unique values 0 missing
SM05_AEA.bo.	numeric	659 unique values 0 missing
SRW08	numeric	678 unique values 0 missing
SaaaC	numeric	645 unique values 0 missing
Chi1_EA.ri.	numeric	1153 unique values 0 missing
nBM	numeric	31 unique values 0 missing
Uc	numeric	31 unique values 0 missing
GMTIV	numeric	1199 unique values 0 missing
N.066	numeric	10 unique values 0 missing
nRNH2	numeric	10 unique values 0 missing
SpMax5_Bh.e.	numeric	630 unique values 0 missing
Eig13_AEA.bo.	numeric	747 unique values 0 missing
SMTIV	numeric	1187 unique values 0 missing
SpMin3_Bh.i.	numeric	533 unique values 0 missing
Eig02_EA.bo.	numeric	579 unique values 0 missing
SM12_AEA.ri.	numeric	579 unique values 0 missing
Eig12_AEA.bo.	numeric	727 unique values 0 missing
Ui	numeric	35 unique values 0 missing
P_VSA_MR_8	numeric	24 unique values 0 missing
Eig04_EA.bo.	numeric	702 unique values 0 missing
SM14_AEA.ri.	numeric	702 unique values 0 missing
GATS1s	numeric	493 unique values 0 missing
Eig07_AEA.ri.	numeric	766 unique values 0 missing
Eig07_EA	numeric	673 unique values 0 missing
Eig07_EA.bo.	numeric	720 unique values 0 missing
Eig07_EA.ed.	numeric	896 unique values 0 missing
SM02_AEA.ri.	numeric	896 unique values 0 missing
SM15_AEA.bo.	numeric	673 unique values 0 missing
NaaNH	numeric	3 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

1246

Number of instances (rows) of the dataset.

NumberOfFeatures

141

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

140

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal attributes.

MeanAttributeEntropy

Average entropy of the attributes.

MinorityClassSize

Number of instances belonging to the least frequent class.

Quartile1MeansOfNumericAtts

1.52

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

7.2

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

742.51

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.81

First quartile of skewness among attributes of the numeric type.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.3

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

AutoCorrelation

0.18

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

1.27

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

Dimensionality

0.11

Number of attributes divided by the number of instances.

MeanSkewnessOfNumericAtts

0.26

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

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.

MeanStdDevOfNumericAtts

1580.26

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

-0.42

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

MajorityClassSize

Number of instances belonging to the most frequent class.

MinKurtosisOfNumericAtts

-0.91

Minimum kurtosis among attributes of the numeric type.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.6

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

MaxAttributeEntropy

Maximum entropy among attributes.

MaxKurtosisOfNumericAtts

134.29

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxMeansOfNumericAtts

42163.36

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

3.87

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

99.29

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

4.41

Third quartile of means among attributes of the numeric type.

MaxNominalAttDistinctValues

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

MinSkewnessOfNumericAtts

-1.86

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.71

Percentage of nominal attributes.

Quartile3MutualInformation

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

MaxSkewnessOfNumericAtts

10.55

Maximum skewness among attributes of the numeric type.

MinStdDevOfNumericAtts

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

0.48

Third quartile of skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

97642.91

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

0.55

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

1.15

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

Show all 62 properties