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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1628461

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: CHEMBL1628461 (TID: 103780), and it has 12 rows and 161 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.

163 features

pXC50 (target)	numeric	12 unique values 0 missing
molecule_id (row identifier)	nominal	12 unique values 0 missing
AAC	numeric	6 unique values 0 missing
AMW	numeric	6 unique values 0 missing
ATSC2s	numeric	8 unique values 0 missing
ATSC4p	numeric	11 unique values 0 missing
ATSC4v	numeric	11 unique values 0 missing
ATSC5s	numeric	11 unique values 0 missing
ATSC6e	numeric	10 unique values 0 missing
ATSC7e	numeric	9 unique values 0 missing
BBI	numeric	6 unique values 0 missing
BIC0	numeric	6 unique values 0 missing
BIC1	numeric	7 unique values 0 missing
BLI	numeric	7 unique values 0 missing
CATS2D_02_LL	numeric	7 unique values 0 missing
CATS2D_03_AL	numeric	4 unique values 0 missing
CATS2D_04_LL	numeric	6 unique values 0 missing
CATS2D_05_AL	numeric	4 unique values 0 missing
CATS2D_08_LL	numeric	7 unique values 0 missing
CATS2D_08_NL	numeric	3 unique values 0 missing
DELS	numeric	11 unique values 0 missing
Eig02_EA	numeric	11 unique values 0 missing
Eig02_EA.ri.	numeric	11 unique values 0 missing
Eig03_AEA.dm.	numeric	11 unique values 0 missing
Eig03_AEA.ed.	numeric	9 unique values 0 missing
Eig03_AEA.ri.	numeric	11 unique values 0 missing
Eig03_EA.ed.	numeric	10 unique values 0 missing
Eig04_AEA.dm.	numeric	11 unique values 0 missing
Eig04_AEA.ri.	numeric	11 unique values 0 missing
Eig04_EA	numeric	11 unique values 0 missing
Eig04_EA.bo.	numeric	10 unique values 0 missing
Eig04_EA.ri.	numeric	11 unique values 0 missing
Eig05_AEA.bo.	numeric	8 unique values 0 missing
Eig05_EA.ed.	numeric	11 unique values 0 missing
Eig06_AEA.ed.	numeric	11 unique values 0 missing
Eig07_AEA.ed.	numeric	10 unique values 0 missing
Eig08_AEA.ed.	numeric	11 unique values 0 missing
Eig09_EA.bo.	numeric	11 unique values 0 missing
Eta_B	numeric	7 unique values 0 missing
Eta_B_A	numeric	7 unique values 0 missing
Eta_beta	numeric	5 unique values 0 missing
Eta_epsi_A	numeric	6 unique values 0 missing
Eta_F	numeric	11 unique values 0 missing
GATS1m	numeric	6 unique values 0 missing
GATS2m	numeric	7 unique values 0 missing
GATS4m	numeric	11 unique values 0 missing
GATS5m	numeric	11 unique values 0 missing
GGI1	numeric	5 unique values 0 missing
GGI5	numeric	8 unique values 0 missing
GGI7	numeric	9 unique values 0 missing
H.	numeric	6 unique values 0 missing
Hy	numeric	6 unique values 0 missing
IC0	numeric	6 unique values 0 missing
IC1	numeric	7 unique values 0 missing
IC2	numeric	8 unique values 0 missing
JGI1	numeric	6 unique values 0 missing
JGI3	numeric	10 unique values 0 missing
MATS2m	numeric	7 unique values 0 missing
MATS4e	numeric	11 unique values 0 missing
MATS5e	numeric	11 unique values 0 missing
MATS6m	numeric	11 unique values 0 missing
MATS7e	numeric	10 unique values 0 missing
Me	numeric	6 unique values 0 missing
MPC02	numeric	6 unique values 0 missing
MWC03	numeric	6 unique values 0 missing
MWC04	numeric	8 unique values 0 missing
nHet	numeric	4 unique values 0 missing
ON1V	numeric	8 unique values 0 missing
piPC09	numeric	11 unique values 0 missing
PJI2	numeric	5 unique values 0 missing
Pol	numeric	6 unique values 0 missing
P_VSA_MR_5	numeric	5 unique values 0 missing
P_VSA_v_2	numeric	4 unique values 0 missing
SaasN	numeric	8 unique values 0 missing
SIC0	numeric	6 unique values 0 missing
SIC1	numeric	7 unique values 0 missing
SM02_AEA.ed.	numeric	7 unique values 0 missing
SM02_EA	numeric	6 unique values 0 missing
SM02_EA.dm.	numeric	4 unique values 0 missing
SM03_AEA.bo.	numeric	6 unique values 0 missing
SM03_EA	numeric	4 unique values 0 missing
SM04_AEA.bo.	numeric	7 unique values 0 missing
SM04_EA	numeric	7 unique values 0 missing
SM04_EA.dm.	numeric	4 unique values 0 missing
SM05_EA	numeric	7 unique values 0 missing
SM06_EA	numeric	9 unique values 0 missing
SM06_EA.dm.	numeric	4 unique values 0 missing
SM10_AEA.bo.	numeric	11 unique values 0 missing
SM12_AEA.bo.	numeric	11 unique values 0 missing
SM12_AEA.dm.	numeric	10 unique values 0 missing
SM14_AEA.dm.	numeric	11 unique values 0 missing
SM14_AEA.ri.	numeric	10 unique values 0 missing
SpAD_EA.bo.	numeric	11 unique values 0 missing
SpAD_EA.ed.	numeric	11 unique values 0 missing
SpDiam_AEA.dm.	numeric	8 unique values 0 missing
SpMax2_Bh.m.	numeric	11 unique values 0 missing
SpMin1_Bh.i.	numeric	8 unique values 0 missing
SpMin1_Bh.p.	numeric	11 unique values 0 missing
SpMin1_Bh.s.	numeric	8 unique values 0 missing
SpMin1_Bh.v.	numeric	11 unique values 0 missing
SpMin2_Bh.s.	numeric	7 unique values 0 missing
SpMin3_Bh.e.	numeric	8 unique values 0 missing
SpMin3_Bh.i.	numeric	9 unique values 0 missing
SpMin3_Bh.m.	numeric	7 unique values 0 missing
SpMin3_Bh.s.	numeric	9 unique values 0 missing
SpMin4_Bh.m.	numeric	11 unique values 0 missing
SpMin5_Bh.v.	numeric	11 unique values 0 missing
SRW06	numeric	7 unique values 0 missing
TPC	numeric	7 unique values 0 missing
Wap	numeric	9 unique values 0 missing
X0Av	numeric	6 unique values 0 missing
X1Av	numeric	6 unique values 0 missing
X5v	numeric	11 unique values 0 missing
Yindex	numeric	11 unique values 0 missing
ZM1Kup	numeric	6 unique values 0 missing
ZM1MulPer	numeric	9 unique values 0 missing
ZM1V	numeric	6 unique values 0 missing
ZM2	numeric	6 unique values 0 missing
ZM2Kup	numeric	8 unique values 0 missing
ZM2Mad	numeric	8 unique values 0 missing
GGI6	numeric	8 unique values 0 missing
piID	numeric	11 unique values 0 missing
ATSC3e	numeric	8 unique values 0 missing
ATSC5e	numeric	11 unique values 0 missing
Eig02_AEA.ed.	numeric	11 unique values 0 missing
Eig02_EA.ed.	numeric	11 unique values 0 missing
Eig03_EA.ri.	numeric	9 unique values 0 missing
GATS7i	numeric	10 unique values 0 missing
GGI8	numeric	9 unique values 0 missing
H.046	numeric	5 unique values 0 missing
MATS3e	numeric	8 unique values 0 missing
MPC07	numeric	9 unique values 0 missing
piPC07	numeric	11 unique values 0 missing
P_VSA_p_3	numeric	6 unique values 0 missing
P_VSA_v_3	numeric	6 unique values 0 missing
SaasC	numeric	8 unique values 0 missing
SM08_EA.ri.	numeric	11 unique values 0 missing
SM09_EA.ri.	numeric	10 unique values 0 missing
SM11_AEA.dm.	numeric	11 unique values 0 missing
SpMax5_Bh.s.	numeric	10 unique values 0 missing
SsCH3	numeric	7 unique values 0 missing
SssCH2	numeric	11 unique values 0 missing
Vindex	numeric	10 unique values 0 missing
X4	numeric	11 unique values 0 missing
Xindex	numeric	11 unique values 0 missing
SpMax3_Bh.m.	numeric	8 unique values 0 missing
SpMin1_Bh.e.	numeric	8 unique values 0 missing
Eig05_EA.bo.	numeric	11 unique values 0 missing
SM15_AEA.ri.	numeric	11 unique values 0 missing
JGI4	numeric	8 unique values 0 missing
MATS5m	numeric	11 unique values 0 missing
MATS5v	numeric	11 unique values 0 missing
Eig06_EA.ed.	numeric	11 unique values 0 missing
piPC10	numeric	11 unique values 0 missing
SM15_AEA.dm.	numeric	11 unique values 0 missing
GATS3v	numeric	8 unique values 0 missing
GNar	numeric	6 unique values 0 missing
HNar	numeric	6 unique values 0 missing
MATS1m	numeric	6 unique values 0 missing
MATS3v	numeric	8 unique values 0 missing
MATS4s	numeric	10 unique values 0 missing
P_VSA_MR_7	numeric	3 unique values 0 missing
SaaaC	numeric	6 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

Number of instances (rows) of the dataset.

NumberOfFeatures

163

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

162

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

13.58

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2KurtosisOfNumericAtts

-0.56

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

-0.14

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

2.85

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

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MeanStdDevOfNumericAtts

14.34

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

-0.49

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

0.18

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

MaxKurtosisOfNumericAtts

11.83

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-0.29

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxMeansOfNumericAtts

3893

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

0.24

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

5.99

Third quartile of means among attributes of the numeric type.

MaxNominalAttDistinctValues

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

MinSkewnessOfNumericAtts

-2.94

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

3.43

Maximum skewness among attributes of the numeric type.

MinStdDevOfNumericAtts

0.01

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

0.29

Third quartile of skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

1845.35

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

-1.47

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

0.88

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

0.36

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

39.88

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.95

First quartile of skewness among attributes of the numeric type.

AutoCorrelation

0.11

Average class difference between consecutive instances.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.08

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

Show all 62 properties