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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6125

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: CHEMBL6125 (TID: 101450), and it has 16 rows and 219 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.

221 features

pXC50 (target)	numeric	13 unique values 0 missing
molecule_id (row identifier)	nominal	16 unique values 0 missing
ALOGP	numeric	10 unique values 0 missing
ALOGP2	numeric	10 unique values 0 missing
ATS1p	numeric	10 unique values 0 missing
ATS1v	numeric	10 unique values 0 missing
ATS2p	numeric	10 unique values 0 missing
ATS2v	numeric	10 unique values 0 missing
ATS3p	numeric	10 unique values 0 missing
ATS3v	numeric	12 unique values 0 missing
ATS4p	numeric	15 unique values 0 missing
ATS5p	numeric	15 unique values 0 missing
ATS6p	numeric	16 unique values 0 missing
ATSC3m	numeric	12 unique values 0 missing
ATSC4p	numeric	16 unique values 0 missing
ATSC5m	numeric	16 unique values 0 missing
ATSC5p	numeric	16 unique values 0 missing
ATSC6p	numeric	16 unique values 0 missing
BIC3	numeric	11 unique values 0 missing
BLTA96	numeric	10 unique values 0 missing
BLTD48	numeric	10 unique values 0 missing
BLTF96	numeric	10 unique values 0 missing
CATS2D_02_AL	numeric	4 unique values 0 missing
Chi0_EA.ri.	numeric	12 unique values 0 missing
CIC3	numeric	10 unique values 0 missing
Eig09_AEA.dm.	numeric	15 unique values 0 missing
Eig10_AEA.dm.	numeric	14 unique values 0 missing
Eta_C	numeric	16 unique values 0 missing
GATS2v	numeric	9 unique values 0 missing
GATS4i	numeric	15 unique values 0 missing
GATS5v	numeric	16 unique values 0 missing
GATS7e	numeric	16 unique values 0 missing
GATS7s	numeric	16 unique values 0 missing
MATS2m	numeric	10 unique values 0 missing
MATS3v	numeric	12 unique values 0 missing
MATS4i	numeric	12 unique values 0 missing
MATS5e	numeric	15 unique values 0 missing
MATS5m	numeric	14 unique values 0 missing
MATS5s	numeric	16 unique values 0 missing
MATS8e	numeric	15 unique values 0 missing
MATS8m	numeric	15 unique values 0 missing
MATS8s	numeric	16 unique values 0 missing
MLOGP	numeric	10 unique values 0 missing
MLOGP2	numeric	10 unique values 0 missing
Psi_i_0	numeric	10 unique values 0 missing
Psi_i_1	numeric	12 unique values 0 missing
SAtot	numeric	10 unique values 0 missing
SIC3	numeric	10 unique values 0 missing
Sp	numeric	10 unique values 0 missing
SpMAD_AEA.bo.	numeric	10 unique values 0 missing
SpMAD_AEA.ri.	numeric	14 unique values 0 missing
SpMAD_EA	numeric	10 unique values 0 missing
SpMax4_Bh.p.	numeric	14 unique values 0 missing
SpMax6_Bh.v.	numeric	16 unique values 0 missing
SpMax8_Bh.m.	numeric	16 unique values 0 missing
Sv	numeric	10 unique values 0 missing
VvdwMG	numeric	10 unique values 0 missing
VvdwZAZ	numeric	10 unique values 0 missing
Vx	numeric	10 unique values 0 missing
X0sol	numeric	8 unique values 0 missing
X1A	numeric	7 unique values 0 missing
X1Kup	numeric	12 unique values 0 missing
X1sol	numeric	10 unique values 0 missing
X3sol	numeric	13 unique values 0 missing
SpAD_AEA.dm.	numeric	16 unique values 0 missing
SpAD_AEA.ri.	numeric	16 unique values 0 missing
AMR	numeric	10 unique values 0 missing
Eta_alpha	numeric	10 unique values 0 missing
S1K	numeric	10 unique values 0 missing
SpMax8_Bh.p.	numeric	13 unique values 0 missing
SpMax8_Bh.v.	numeric	12 unique values 0 missing
X0v	numeric	10 unique values 0 missing
X1v	numeric	12 unique values 0 missing
ATS4v	numeric	16 unique values 0 missing
ATSC1e	numeric	10 unique values 0 missing
ATSC3e	numeric	12 unique values 0 missing
ATSC8p	numeric	16 unique values 0 missing
Chi1_EA.ri.	numeric	16 unique values 0 missing
Eig08_AEA.bo.	numeric	11 unique values 0 missing
Eig08_EA	numeric	11 unique values 0 missing
Eig08_EA.bo.	numeric	11 unique values 0 missing
Eig08_EA.ri.	numeric	13 unique values 0 missing
Eig09_AEA.ed.	numeric	11 unique values 0 missing
Eig11_EA.ri.	numeric	13 unique values 0 missing
Eig13_AEA.ed.	numeric	9 unique values 0 missing
Eig15_EA.ri.	numeric	16 unique values 0 missing
Eta_epsi_A	numeric	10 unique values 0 missing
Eta_sh_y	numeric	10 unique values 0 missing
GGI4	numeric	9 unique values 0 missing
Me	numeric	10 unique values 0 missing
MPC05	numeric	8 unique values 0 missing
MPC09	numeric	11 unique values 0 missing
piPC05	numeric	11 unique values 0 missing
piPC09	numeric	11 unique values 0 missing
SM02_AEA.dm.	numeric	11 unique values 0 missing
SpAD_AEA.ed.	numeric	11 unique values 0 missing
SpAD_EA	numeric	11 unique values 0 missing
SpAD_EA.bo.	numeric	11 unique values 0 missing
SpAD_EA.ed.	numeric	11 unique values 0 missing
SpMax8_Bh.s.	numeric	16 unique values 0 missing
X5	numeric	11 unique values 0 missing
XMOD	numeric	12 unique values 0 missing
SpMAD_EA.bo.	numeric	10 unique values 0 missing
GATS3v	numeric	11 unique values 0 missing
X3A	numeric	8 unique values 0 missing
ATSC3p	numeric	12 unique values 0 missing
Chi1_AEA.bo.	numeric	11 unique values 0 missing
Chi1_AEA.dm.	numeric	11 unique values 0 missing
Chi1_AEA.ed.	numeric	11 unique values 0 missing
Chi1_AEA.ri.	numeric	11 unique values 0 missing
Chi1_EA	numeric	11 unique values 0 missing
Eig11_AEA.bo.	numeric	10 unique values 0 missing
Eig11_EA	numeric	9 unique values 0 missing
Eig11_EA.bo.	numeric	10 unique values 0 missing
Eig11_EA.ed.	numeric	10 unique values 0 missing
Eig12_AEA.bo.	numeric	9 unique values 0 missing
Eig12_EA	numeric	10 unique values 0 missing
Eig12_EA.bo.	numeric	9 unique values 0 missing
GATS5m	numeric	16 unique values 0 missing
MPC08	numeric	10 unique values 0 missing
piPC04	numeric	11 unique values 0 missing
piPC06	numeric	11 unique values 0 missing
piPC08	numeric	11 unique values 0 missing
piPC10	numeric	11 unique values 0 missing
SM05_AEA.dm.	numeric	9 unique values 0 missing
SM06_AEA.dm.	numeric	10 unique values 0 missing
SM06_AEA.ri.	numeric	10 unique values 0 missing
SpAD_AEA.bo.	numeric	11 unique values 0 missing
SpMAD_EA.dm.	numeric	7 unique values 0 missing
SpMaxA_EA.dm.	numeric	7 unique values 0 missing
X2	numeric	11 unique values 0 missing
X4	numeric	11 unique values 0 missing
ATS5v	numeric	16 unique values 0 missing
Eig15_EA	numeric	11 unique values 0 missing
Eig15_EA.bo.	numeric	11 unique values 0 missing
Eig15_EA.ed.	numeric	9 unique values 0 missing
HDcpx	numeric	10 unique values 0 missing
IDM	numeric	11 unique values 0 missing
MWC04	numeric	11 unique values 0 missing
MWC05	numeric	11 unique values 0 missing
MWC06	numeric	11 unique values 0 missing
MWC07	numeric	11 unique values 0 missing
MWC08	numeric	11 unique values 0 missing
MWC09	numeric	11 unique values 0 missing
MWC10	numeric	11 unique values 0 missing
RDSQ	numeric	11 unique values 0 missing
SM02_EA.ed.	numeric	11 unique values 0 missing
SM04_EA.ed.	numeric	11 unique values 0 missing
SM05_AEA.ed.	numeric	11 unique values 0 missing
SM05_EA.ed.	numeric	11 unique values 0 missing
SM06_AEA.bo.	numeric	10 unique values 0 missing
SM06_AEA.ed.	numeric	11 unique values 0 missing
SM06_EA	numeric	11 unique values 0 missing
SM06_EA.bo.	numeric	11 unique values 0 missing
SM06_EA.ed.	numeric	11 unique values 0 missing
SM07_AEA.bo.	numeric	11 unique values 0 missing
SM07_AEA.ed.	numeric	11 unique values 0 missing
SM07_EA	numeric	11 unique values 0 missing
SM07_EA.bo.	numeric	11 unique values 0 missing
SM07_EA.ed.	numeric	11 unique values 0 missing
SM08_AEA.bo.	numeric	11 unique values 0 missing
SM08_AEA.ed.	numeric	11 unique values 0 missing
SM08_EA	numeric	11 unique values 0 missing
SM08_EA.bo.	numeric	11 unique values 0 missing
SM08_EA.ed.	numeric	11 unique values 0 missing
SM09_AEA.dm.	numeric	11 unique values 0 missing
SM09_AEA.ed.	numeric	11 unique values 0 missing
SM09_EA	numeric	11 unique values 0 missing
SM09_EA.bo.	numeric	11 unique values 0 missing
SM09_EA.ed.	numeric	11 unique values 0 missing
SM10_AEA.ed.	numeric	11 unique values 0 missing
SM10_AEA.ri.	numeric	9 unique values 0 missing
SM10_EA	numeric	11 unique values 0 missing
SM11_AEA.ed.	numeric	11 unique values 0 missing
SM11_EA	numeric	11 unique values 0 missing
SM12_AEA.ed.	numeric	11 unique values 0 missing
SM12_EA	numeric	11 unique values 0 missing
SM13_AEA.ed.	numeric	11 unique values 0 missing
SM13_EA	numeric	11 unique values 0 missing
SM14_AEA.ed.	numeric	11 unique values 0 missing
SM14_EA	numeric	11 unique values 0 missing
SM15_AEA.ed.	numeric	11 unique values 0 missing
SM15_EA	numeric	11 unique values 0 missing
SpDiam_AEA.bo.	numeric	11 unique values 0 missing
SRW08	numeric	11 unique values 0 missing
SRW10	numeric	11 unique values 0 missing
TWC	numeric	11 unique values 0 missing
X5A	numeric	7 unique values 0 missing
GATS6s	numeric	16 unique values 0 missing
X3v	numeric	16 unique values 0 missing
MATS6s	numeric	16 unique values 0 missing
ATS7m	numeric	16 unique values 0 missing
C.	numeric	5 unique values 0 missing
DBI	numeric	7 unique values 0 missing
Eig01_EA.dm.	numeric	4 unique values 0 missing
Eig02_EA.dm.	numeric	4 unique values 0 missing
Eig11_AEA.dm.	numeric	11 unique values 0 missing
GATS7v	numeric	15 unique values 0 missing
N.	numeric	4 unique values 0 missing
P_VSA_LogP_7	numeric	5 unique values 0 missing
RBF	numeric	5 unique values 0 missing
SM02_EA.dm.	numeric	4 unique values 0 missing
SM04_EA.dm.	numeric	4 unique values 0 missing
SM06_EA.dm.	numeric	4 unique values 0 missing
SM08_EA.dm.	numeric	4 unique values 0 missing
SM10_EA.dm.	numeric	4 unique values 0 missing
SM12_EA.dm.	numeric	4 unique values 0 missing
SM14_EA.dm.	numeric	4 unique values 0 missing
SpAD_EA.dm.	numeric	4 unique values 0 missing
SpDiam_EA.dm.	numeric	4 unique values 0 missing
SpMax_EA.dm.	numeric	4 unique values 0 missing
X2v	numeric	16 unique values 0 missing
X4v	numeric	16 unique values 0 missing
ATS1m	numeric	10 unique values 0 missing
ATS2m	numeric	10 unique values 0 missing
ATS2s	numeric	14 unique values 0 missing
ATS3m	numeric	12 unique values 0 missing
ATS7v	numeric	16 unique values 0 missing
ATSC4e	numeric	16 unique values 0 missing
ATSC5v	numeric	16 unique values 0 missing
ATSC6v	numeric	16 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

Number of instances (rows) of the dataset.

NumberOfFeatures

221

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

220

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

13.81

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2KurtosisOfNumericAtts

1.87

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

-1.16

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

3.37

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

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MeanStdDevOfNumericAtts

0.92

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

-1.26

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-2.09

Minimum kurtosis among attributes of the numeric type.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.28

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

MaxKurtosisOfNumericAtts

15.25

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-3.96

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxMeansOfNumericAtts

284.61

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

6.89

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

99.55

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

10.27

Third quartile of means among attributes of the numeric type.

MaxNominalAttDistinctValues

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

MinSkewnessOfNumericAtts

-3.87

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.45

Percentage of nominal attributes.

Quartile3MutualInformation

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

MaxSkewnessOfNumericAtts

3.79

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

-0.35

Third quartile of skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

18.81

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

0.23

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

0.61

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

0.67

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

3.85

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

11.67

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-2.42

First quartile of skewness among attributes of the numeric type.

AutoCorrelation

0.41

Average class difference between consecutive instances.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.16

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

Show all 62 properties