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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5226

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: CHEMBL5226 (TID: 101124), and it has 10 rows and 163 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.

165 features

pXC50 (target)	numeric	7 unique values 0 missing
molecule_id (row identifier)	nominal	10 unique values 0 missing
ATS6m	numeric	10 unique values 0 missing
ATS7m	numeric	10 unique values 0 missing
ATS7v	numeric	10 unique values 0 missing
ATSC8e	numeric	10 unique values 0 missing
D.Dtr05	numeric	10 unique values 0 missing
D.Dtr09	numeric	10 unique values 0 missing
Eig03_AEA.dm.	numeric	9 unique values 0 missing
Eig03_AEA.ri.	numeric	10 unique values 0 missing
Eig03_EA	numeric	10 unique values 0 missing
Eig03_EA.ri.	numeric	10 unique values 0 missing
Eig04_AEA.bo.	numeric	8 unique values 0 missing
Eig04_AEA.dm.	numeric	9 unique values 0 missing
Eig04_AEA.ri.	numeric	9 unique values 0 missing
Eig04_EA	numeric	8 unique values 0 missing
Eig04_EA.ed.	numeric	9 unique values 0 missing
Eig04_EA.ri.	numeric	10 unique values 0 missing
Eig05_AEA.bo.	numeric	10 unique values 0 missing
Eig05_AEA.ed.	numeric	10 unique values 0 missing
Eig05_EA.bo.	numeric	8 unique values 0 missing
Eig05_EA.ed.	numeric	10 unique values 0 missing
Eig06_AEA.bo.	numeric	9 unique values 0 missing
Eig06_AEA.ed.	numeric	7 unique values 0 missing
Eig06_EA.bo.	numeric	10 unique values 0 missing
Eig06_EA.ed.	numeric	9 unique values 0 missing
Eig07_EA.bo.	numeric	10 unique values 0 missing
Eig10_AEA.bo.	numeric	9 unique values 0 missing
Eig10_AEA.dm.	numeric	10 unique values 0 missing
Eig10_AEA.ri.	numeric	9 unique values 0 missing
Eig10_EA	numeric	10 unique values 0 missing
Eig10_EA.bo.	numeric	10 unique values 0 missing
Eig10_EA.ed.	numeric	10 unique values 0 missing
Eig10_EA.ri.	numeric	10 unique values 0 missing
Eig11_AEA.bo.	numeric	8 unique values 0 missing
Eig11_EA	numeric	10 unique values 0 missing
Eig11_EA.ri.	numeric	10 unique values 0 missing
Eig12_AEA.bo.	numeric	8 unique values 0 missing
Eig13_AEA.bo.	numeric	9 unique values 0 missing
Eta_B_A	numeric	9 unique values 0 missing
Eta_L	numeric	10 unique values 0 missing
GATS2s	numeric	10 unique values 0 missing
GATS3m	numeric	10 unique values 0 missing
GATS3p	numeric	10 unique values 0 missing
GATS3v	numeric	10 unique values 0 missing
GATS5m	numeric	9 unique values 0 missing
GATS5s	numeric	10 unique values 0 missing
GATS6v	numeric	10 unique values 0 missing
GATS7m	numeric	8 unique values 0 missing
GATS8e	numeric	10 unique values 0 missing
GATS8s	numeric	10 unique values 0 missing
GGI1	numeric	4 unique values 0 missing
IC4	numeric	9 unique values 0 missing
IC5	numeric	9 unique values 0 missing
JGI1	numeric	8 unique values 0 missing
JGI2	numeric	6 unique values 0 missing
JGI3	numeric	9 unique values 0 missing
JGI4	numeric	7 unique values 0 missing
JGT	numeric	10 unique values 0 missing
MATS3m	numeric	9 unique values 0 missing
MATS3p	numeric	9 unique values 0 missing
MATS3v	numeric	10 unique values 0 missing
MATS5m	numeric	10 unique values 0 missing
MATS5s	numeric	10 unique values 0 missing
nCt	numeric	2 unique values 0 missing
Psi_e_0	numeric	9 unique values 0 missing
PW2	numeric	9 unique values 0 missing
PW4	numeric	9 unique values 0 missing
SaaaC	numeric	10 unique values 0 missing
SM04_AEA.dm.	numeric	10 unique values 0 missing
SM05_AEA.dm.	numeric	10 unique values 0 missing
SM05_AEA.ri.	numeric	10 unique values 0 missing
SM11_AEA.bo.	numeric	10 unique values 0 missing
SM12_AEA.bo.	numeric	8 unique values 0 missing
SM13_AEA.dm.	numeric	9 unique values 0 missing
SM14_AEA.dm.	numeric	10 unique values 0 missing
SM15_AEA.dm.	numeric	9 unique values 0 missing
SM15_AEA.ri.	numeric	8 unique values 0 missing
SpDiam_AEA.ed.	numeric	7 unique values 0 missing
SpMAD_AEA.bo.	numeric	10 unique values 0 missing
SpMAD_AEA.ri.	numeric	9 unique values 0 missing
SpMAD_EA	numeric	10 unique values 0 missing
SpMAD_EA.bo.	numeric	10 unique values 0 missing
SpMax2_Bh.m.	numeric	10 unique values 0 missing
SpMax2_Bh.v.	numeric	10 unique values 0 missing
SpMax3_Bh.s.	numeric	10 unique values 0 missing
SpMax4_Bh.s.	numeric	9 unique values 0 missing
SpMax6_Bh.e.	numeric	10 unique values 0 missing
SpMax6_Bh.i.	numeric	9 unique values 0 missing
SpMax6_Bh.m.	numeric	10 unique values 0 missing
SpMax6_Bh.p.	numeric	10 unique values 0 missing
SpMax6_Bh.v.	numeric	10 unique values 0 missing
SpMax7_Bh.m.	numeric	10 unique values 0 missing
SpMin1_Bh.s.	numeric	9 unique values 0 missing
SpMin4_Bh.m.	numeric	9 unique values 0 missing
SpMin4_Bh.s.	numeric	10 unique values 0 missing
SpMin6_Bh.p.	numeric	10 unique values 0 missing
SpMin7_Bh.s.	numeric	6 unique values 0 missing
TIC3	numeric	10 unique values 0 missing
TIC4	numeric	10 unique values 0 missing
TIC5	numeric	10 unique values 0 missing
X1A	numeric	9 unique values 0 missing
X1Mad	numeric	10 unique values 0 missing
X3A	numeric	8 unique values 0 missing
AAC	numeric	7 unique values 0 missing
AECC	numeric	9 unique values 0 missing
ALOGP	numeric	10 unique values 0 missing
ALOGP2	numeric	10 unique values 0 missing
AMR	numeric	10 unique values 0 missing
AMW	numeric	7 unique values 0 missing
ARR	numeric	6 unique values 0 missing
ATS1e	numeric	8 unique values 0 missing
ATS1i	numeric	8 unique values 0 missing
ATS1m	numeric	8 unique values 0 missing
ATS1p	numeric	8 unique values 0 missing
ATS1s	numeric	10 unique values 0 missing
ATS1v	numeric	8 unique values 0 missing
ATS2e	numeric	8 unique values 0 missing
ATS2i	numeric	8 unique values 0 missing
ATS2m	numeric	9 unique values 0 missing
ATS2p	numeric	9 unique values 0 missing
ATS2s	numeric	10 unique values 0 missing
ATS2v	numeric	9 unique values 0 missing
ATS3e	numeric	9 unique values 0 missing
ATS3i	numeric	9 unique values 0 missing
ATS3m	numeric	10 unique values 0 missing
ATS3p	numeric	10 unique values 0 missing
ATS3s	numeric	10 unique values 0 missing
ATS3v	numeric	10 unique values 0 missing
ATS4e	numeric	10 unique values 0 missing
ATS4i	numeric	10 unique values 0 missing
ATS4m	numeric	10 unique values 0 missing
ATS4p	numeric	10 unique values 0 missing
ATS4s	numeric	10 unique values 0 missing
ATS4v	numeric	10 unique values 0 missing
ATS5e	numeric	10 unique values 0 missing
ATS5i	numeric	10 unique values 0 missing
ATS5m	numeric	10 unique values 0 missing
ATS5p	numeric	10 unique values 0 missing
ATS5s	numeric	10 unique values 0 missing
ATS5v	numeric	10 unique values 0 missing
ATS6e	numeric	10 unique values 0 missing
ATS6i	numeric	10 unique values 0 missing
ATS6p	numeric	10 unique values 0 missing
ATS6s	numeric	10 unique values 0 missing
ATS6v	numeric	10 unique values 0 missing
ATS7e	numeric	10 unique values 0 missing
ATS7i	numeric	10 unique values 0 missing
ATS7p	numeric	10 unique values 0 missing
ATS7s	numeric	10 unique values 0 missing
ATS8e	numeric	10 unique values 0 missing
ATS8i	numeric	10 unique values 0 missing
ATS8m	numeric	10 unique values 0 missing
ATS8p	numeric	10 unique values 0 missing
ATS8s	numeric	10 unique values 0 missing
ATS8v	numeric	10 unique values 0 missing
ATSC1e	numeric	8 unique values 0 missing
ATSC1i	numeric	8 unique values 0 missing
ATSC1m	numeric	8 unique values 0 missing
ATSC1p	numeric	8 unique values 0 missing
ATSC1s	numeric	10 unique values 0 missing
ATSC1v	numeric	8 unique values 0 missing
ATSC2e	numeric	8 unique values 0 missing
ATSC2i	numeric	9 unique values 0 missing
ATSC2m	numeric	9 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

Number of instances (rows) of the dataset.

NumberOfFeatures

165

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

164

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

16.5

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2KurtosisOfNumericAtts

4.08

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

1.45

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

3.15

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

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MeanStdDevOfNumericAtts

1.62

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

1.75

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-2.28

Minimum kurtosis among attributes of the numeric type.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.21

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

MaxKurtosisOfNumericAtts

9.98

Maximum 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.

MaxMeansOfNumericAtts

192.61

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

7.32

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

99.39

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

4.4

Third quartile of means among attributes of the numeric type.

MaxNominalAttDistinctValues

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

MinSkewnessOfNumericAtts

-3.09

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.61

Percentage of nominal attributes.

Quartile3MutualInformation

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

MaxSkewnessOfNumericAtts

3.16

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

2.52

Third quartile of skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

47.86

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

0.6

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

0.44

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

0.95

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

3.86

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

7.6

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

0.63

First quartile of skewness among attributes of the numeric type.

AutoCorrelation

0.61

Average class difference between consecutive instances.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.13

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

Show all 62 properties