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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4239

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: CHEMBL4239 (TID: 11212), and it has 13 rows and 164 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.

166 features

pXC50 (target)	numeric	13 unique values 0 missing
molecule_id (row identifier)	nominal	13 unique values 0 missing
GATS5v	numeric	12 unique values 0 missing
MATS1p	numeric	10 unique values 0 missing
MATS2m	numeric	12 unique values 0 missing
MATS4i	numeric	13 unique values 0 missing
MATS5m	numeric	12 unique values 0 missing
NssCH2	numeric	6 unique values 0 missing
PW3	numeric	10 unique values 0 missing
SpMAD_EA.ed.	numeric	13 unique values 0 missing
SssCH2	numeric	13 unique values 0 missing
X3A	numeric	11 unique values 0 missing
ATS4m	numeric	13 unique values 0 missing
ATS5m	numeric	13 unique values 0 missing
ATS5p	numeric	13 unique values 0 missing
ATS5s	numeric	13 unique values 0 missing
ATS5v	numeric	13 unique values 0 missing
ATS6e	numeric	13 unique values 0 missing
ATS6i	numeric	13 unique values 0 missing
ATS6m	numeric	13 unique values 0 missing
ATS6p	numeric	13 unique values 0 missing
ATS6s	numeric	13 unique values 0 missing
ATS6v	numeric	13 unique values 0 missing
ATS7e	numeric	13 unique values 0 missing
ATS7i	numeric	13 unique values 0 missing
ATS7m	numeric	13 unique values 0 missing
ATS7p	numeric	13 unique values 0 missing
ATS7s	numeric	13 unique values 0 missing
ATS7v	numeric	13 unique values 0 missing
ATS8s	numeric	12 unique values 0 missing
ATSC3m	numeric	13 unique values 0 missing
ATSC4m	numeric	13 unique values 0 missing
ATSC5e	numeric	13 unique values 0 missing
ATSC5m	numeric	13 unique values 0 missing
ATSC5p	numeric	13 unique values 0 missing
ATSC5s	numeric	13 unique values 0 missing
ATSC6e	numeric	13 unique values 0 missing
ATSC6i	numeric	13 unique values 0 missing
ATSC6m	numeric	13 unique values 0 missing
ATSC6p	numeric	13 unique values 0 missing
ATSC6s	numeric	13 unique values 0 missing
ATSC6v	numeric	13 unique values 0 missing
ATSC7e	numeric	13 unique values 0 missing
ATSC7m	numeric	13 unique values 0 missing
ATSC7p	numeric	13 unique values 0 missing
ATSC7s	numeric	13 unique values 0 missing
ATSC7v	numeric	13 unique values 0 missing
ATSC8e	numeric	13 unique values 0 missing
ATSC8m	numeric	13 unique values 0 missing
ATSC8s	numeric	13 unique values 0 missing
C.002	numeric	5 unique values 0 missing
C.006	numeric	2 unique values 0 missing
C.008	numeric	3 unique values 0 missing
C.040	numeric	3 unique values 0 missing
CATS2D_02_DA	numeric	3 unique values 0 missing
CATS2D_04_DD	numeric	2 unique values 0 missing
CATS2D_05_AA	numeric	3 unique values 0 missing
CATS2D_05_DA	numeric	3 unique values 0 missing
CATS2D_06_DL	numeric	8 unique values 0 missing
CATS2D_06_LL	numeric	7 unique values 0 missing
CATS2D_07_AL	numeric	7 unique values 0 missing
CATS2D_08_AA	numeric	3 unique values 0 missing
CATS2D_08_DA	numeric	4 unique values 0 missing
CATS2D_08_DD	numeric	2 unique values 0 missing
CATS2D_09_LL	numeric	7 unique values 0 missing
CIC1	numeric	12 unique values 0 missing
Eig01_AEA.dm.	numeric	2 unique values 0 missing
Eig01_AEA.ed.	numeric	5 unique values 0 missing
Eig01_AEA.ri.	numeric	4 unique values 0 missing
Eig01_EA	numeric	4 unique values 0 missing
Eig01_EA.dm.	numeric	3 unique values 0 missing
Eig01_EA.ed.	numeric	5 unique values 0 missing
Eig01_EA.ri.	numeric	5 unique values 0 missing
Eig02_AEA.dm.	numeric	5 unique values 0 missing
Eig02_AEA.ed.	numeric	5 unique values 0 missing
Eig02_AEA.ri.	numeric	5 unique values 0 missing
Eig02_EA	numeric	5 unique values 0 missing
Eig02_EA.dm.	numeric	5 unique values 0 missing
Eig02_EA.ed.	numeric	5 unique values 0 missing
Eig02_EA.ri.	numeric	7 unique values 0 missing
Eig03_AEA.dm.	numeric	5 unique values 0 missing
Eig03_AEA.ed.	numeric	5 unique values 0 missing
Eig03_AEA.ri.	numeric	6 unique values 0 missing
Eig03_EA	numeric	7 unique values 0 missing
Eig03_EA.dm.	numeric	6 unique values 0 missing
Eig03_EA.ed.	numeric	7 unique values 0 missing
Eig03_EA.ri.	numeric	9 unique values 0 missing
Eig04_AEA.dm.	numeric	6 unique values 0 missing
Eig04_AEA.ed.	numeric	6 unique values 0 missing
Eig04_EA.dm.	numeric	6 unique values 0 missing
Eig04_EA.ed.	numeric	7 unique values 0 missing
Eig05_AEA.dm.	numeric	6 unique values 0 missing
Eig05_EA.dm.	numeric	6 unique values 0 missing
Eig06_AEA.dm.	numeric	7 unique values 0 missing
Eig06_EA.dm.	numeric	7 unique values 0 missing
Eig07_AEA.dm.	numeric	6 unique values 0 missing
Eig07_EA.dm.	numeric	5 unique values 0 missing
Eta_L	numeric	13 unique values 0 missing
Eta_sh_y	numeric	12 unique values 0 missing
GATS2p	numeric	12 unique values 0 missing
GATS3i	numeric	11 unique values 0 missing
GATS3p	numeric	12 unique values 0 missing
GATS4p	numeric	11 unique values 0 missing
GATS5p	numeric	12 unique values 0 missing
GATS6m	numeric	12 unique values 0 missing
GATS7e	numeric	12 unique values 0 missing
GATS7m	numeric	11 unique values 0 missing
GATS7p	numeric	13 unique values 0 missing
GATS7s	numeric	13 unique values 0 missing
GATS8i	numeric	11 unique values 0 missing
GATS8v	numeric	13 unique values 0 missing
GGI10	numeric	12 unique values 0 missing
GGI3	numeric	10 unique values 0 missing
GGI4	numeric	12 unique values 0 missing
GGI5	numeric	12 unique values 0 missing
GGI6	numeric	12 unique values 0 missing
GGI7	numeric	13 unique values 0 missing
H.046	numeric	4 unique values 0 missing
H.051	numeric	2 unique values 0 missing
H.053	numeric	2 unique values 0 missing
JGI10	numeric	4 unique values 0 missing
JGI7	numeric	5 unique values 0 missing
LOC	numeric	12 unique values 0 missing
MATS1m	numeric	11 unique values 0 missing
MATS2i	numeric	12 unique values 0 missing
MATS2v	numeric	12 unique values 0 missing
MATS3e	numeric	13 unique values 0 missing
MATS3i	numeric	12 unique values 0 missing
MATS3m	numeric	13 unique values 0 missing
MATS3p	numeric	12 unique values 0 missing
MATS4s	numeric	13 unique values 0 missing
MATS6e	numeric	12 unique values 0 missing
MATS6i	numeric	13 unique values 0 missing
MATS7e	numeric	13 unique values 0 missing
MATS7p	numeric	13 unique values 0 missing
MATS7s	numeric	13 unique values 0 missing
MATS7v	numeric	13 unique values 0 missing
MATS8i	numeric	12 unique values 0 missing
MATS8m	numeric	12 unique values 0 missing
MATS8v	numeric	11 unique values 0 missing
MAXDN	numeric	12 unique values 0 missing
MAXDP	numeric	13 unique values 0 missing
MCD	numeric	12 unique values 0 missing
N.067	numeric	3 unique values 0 missing
N.072	numeric	3 unique values 0 missing
nCrs	numeric	2 unique values 0 missing
nCs	numeric	6 unique values 0 missing
nCsp3	numeric	6 unique values 0 missing
NdssC	numeric	3 unique values 0 missing
nHM	numeric	2 unique values 0 missing
nRCONHR	numeric	3 unique values 0 missing
nRNHR	numeric	3 unique values 0 missing
nRSR	numeric	2 unique values 0 missing
nS	numeric	2 unique values 0 missing
NssS	numeric	2 unique values 0 missing
NsssCH	numeric	3 unique values 0 missing
O.058	numeric	3 unique values 0 missing
P_VSA_i_1	numeric	2 unique values 0 missing
P_VSA_LogP_2	numeric	8 unique values 0 missing
P_VSA_LogP_3	numeric	8 unique values 0 missing
P_VSA_LogP_4	numeric	5 unique values 0 missing
P_VSA_m_4	numeric	2 unique values 0 missing
P_VSA_MR_2	numeric	6 unique values 0 missing
P_VSA_MR_8	numeric	2 unique values 0 missing
P_VSA_s_3	numeric	12 unique values 0 missing
PW2	numeric	10 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

Number of instances (rows) of the dataset.

NumberOfFeatures

166

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

165

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

1.03

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

-0.05

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

23.15

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.7

First quartile of skewness among attributes of the numeric type.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.03

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

AutoCorrelation

0.39

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

-0.78

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

Dimensionality

12.77

Number of attributes divided by the number of instances.

MeanSkewnessOfNumericAtts

-0.14

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

3.8

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

4.02

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

-0.14

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

MajorityClassSize

Number of instances belonging to the most frequent class.

MinKurtosisOfNumericAtts

-2.36

Minimum kurtosis among attributes of the numeric type.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.19

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

MaxAttributeEntropy

Maximum entropy among attributes.

MaxKurtosisOfNumericAtts

9.44

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-0.17

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxMeansOfNumericAtts

505.56

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

0.09

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

99.4

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

7.16

Third quartile of means among attributes of the numeric type.

MaxNominalAttDistinctValues

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

MinSkewnessOfNumericAtts

-2.21

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.6

Percentage of nominal attributes.

Quartile3MutualInformation

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

MaxSkewnessOfNumericAtts

2.85

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

0.22

Third quartile of skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

84.37

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

-1.21

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

0.88

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

Show all 62 properties