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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075028

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: CHEMBL1075028 (TID: 102979), and it has 44 rows and 125 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.

127 features

pXC50 (target)	numeric	44 unique values 0 missing
molecule_id (row identifier)	nominal	44 unique values 0 missing
GNar	numeric	31 unique values 0 missing
Hy	numeric	39 unique values 0 missing
GATS8i	numeric	25 unique values 0 missing
HNar	numeric	30 unique values 0 missing
X0A	numeric	27 unique values 0 missing
X1A	numeric	25 unique values 0 missing
Eig06_AEA.ed.	numeric	31 unique values 0 missing
Eig07_AEA.ed.	numeric	23 unique values 0 missing
Eig07_AEA.ri.	numeric	23 unique values 0 missing
Eig08_AEA.bo.	numeric	24 unique values 0 missing
Eig09_AEA.bo.	numeric	29 unique values 0 missing
Eig10_AEA.ed.	numeric	29 unique values 0 missing
Eig12_AEA.ed.	numeric	20 unique values 0 missing
MPC06	numeric	32 unique values 0 missing
MPC08	numeric	25 unique values 0 missing
piID	numeric	36 unique values 0 missing
piPC02	numeric	33 unique values 0 missing
piPC08	numeric	26 unique values 0 missing
SM02_EA.bo.	numeric	33 unique values 0 missing
SM02_EA.ri.	numeric	39 unique values 0 missing
SM04_EA.ri.	numeric	42 unique values 0 missing
SNar	numeric	31 unique values 0 missing
SpAD_EA.bo.	numeric	36 unique values 0 missing
SpAD_EA.ri.	numeric	42 unique values 0 missing
TPC	numeric	32 unique values 0 missing
Wap	numeric	33 unique values 0 missing
X3	numeric	35 unique values 0 missing
BBI	numeric	25 unique values 0 missing
Eig03_AEA.ed.	numeric	36 unique values 0 missing
Eig03_EA.ed.	numeric	36 unique values 0 missing
Eig05_AEA.dm.	numeric	38 unique values 0 missing
Eig11_AEA.ed.	numeric	26 unique values 0 missing
MPC02	numeric	25 unique values 0 missing
MPC03	numeric	26 unique values 0 missing
MPC05	numeric	29 unique values 0 missing
MWC02	numeric	30 unique values 0 missing
MWC03	numeric	34 unique values 0 missing
MWC04	numeric	33 unique values 0 missing
MWC05	numeric	34 unique values 0 missing
RDSQ	numeric	36 unique values 0 missing
SM02_AEA.bo.	numeric	33 unique values 0 missing
SM02_AEA.ed.	numeric	33 unique values 0 missing
SM02_EA	numeric	25 unique values 0 missing
SM02_EA.ed.	numeric	33 unique values 0 missing
SM03_AEA.bo.	numeric	33 unique values 0 missing
SM03_AEA.ed.	numeric	35 unique values 0 missing
SM04_AEA.bo.	numeric	35 unique values 0 missing
SM04_EA	numeric	34 unique values 0 missing
SM05_AEA.bo.	numeric	35 unique values 0 missing
SM12_AEA.dm.	numeric	36 unique values 0 missing
SpAD_AEA.bo.	numeric	36 unique values 0 missing
SpAD_AEA.ed.	numeric	36 unique values 0 missing
SpAD_AEA.ri.	numeric	42 unique values 0 missing
SpAD_EA	numeric	36 unique values 0 missing
SpAD_EA.ed.	numeric	36 unique values 0 missing
SRW04	numeric	30 unique values 0 missing
SRW06	numeric	35 unique values 0 missing
SRW08	numeric	36 unique values 0 missing
SRW10	numeric	36 unique values 0 missing
X4	numeric	35 unique values 0 missing
X5	numeric	35 unique values 0 missing
ZM1	numeric	30 unique values 0 missing
ZM2	numeric	34 unique values 0 missing
GATS5i	numeric	38 unique values 0 missing
Eig05_AEA.bo.	numeric	34 unique values 0 missing
MPC04	numeric	24 unique values 0 missing
MWC09	numeric	36 unique values 0 missing
MWC10	numeric	36 unique values 0 missing
Pol	numeric	23 unique values 0 missing
Qindex	numeric	16 unique values 0 missing
SM04_EA.bo.	numeric	35 unique values 0 missing
SM05_EA.bo.	numeric	32 unique values 0 missing
SM06_AEA.bo.	numeric	35 unique values 0 missing
SM07_AEA.bo.	numeric	36 unique values 0 missing
SM08_AEA.bo.	numeric	34 unique values 0 missing
TWC	numeric	36 unique values 0 missing
Eta_betaP	numeric	19 unique values 0 missing
Eig04_EA.ri.	numeric	36 unique values 0 missing
X4sol	numeric	37 unique values 0 missing
Eig05_AEA.ed.	numeric	33 unique values 0 missing
Eig05_AEA.ri.	numeric	38 unique values 0 missing
Eig05_EA.ed.	numeric	33 unique values 0 missing
Eig05_EA.ri.	numeric	37 unique values 0 missing
SM03_EA.ri.	numeric	30 unique values 0 missing
SM04_AEA.ed.	numeric	34 unique values 0 missing
SM06_EA	numeric	36 unique values 0 missing
SM14_AEA.dm.	numeric	33 unique values 0 missing
ZM1Mad	numeric	42 unique values 0 missing
ATS2m	numeric	42 unique values 0 missing
ZM2Mad	numeric	43 unique values 0 missing
Eig11_AEA.ri.	numeric	23 unique values 0 missing
Eig11_EA	numeric	20 unique values 0 missing
Eig11_EA.ed.	numeric	21 unique values 0 missing
Eig11_EA.ri.	numeric	27 unique values 0 missing
SM05_AEA.dm.	numeric	20 unique values 0 missing
SM06_AEA.ri.	numeric	21 unique values 0 missing
nCIC	numeric	4 unique values 0 missing
nCIR	numeric	6 unique values 0 missing
Rperim	numeric	8 unique values 0 missing
TRS	numeric	7 unique values 0 missing
MPC07	numeric	29 unique values 0 missing
MPC09	numeric	17 unique values 0 missing
piPC09	numeric	20 unique values 0 missing
SM05_AEA.ed.	numeric	35 unique values 0 missing
SM06_AEA.ed.	numeric	33 unique values 0 missing
Eig05_EA.bo.	numeric	33 unique values 0 missing
Eta_beta	numeric	31 unique values 0 missing
IC5	numeric	37 unique values 0 missing
piPC07	numeric	32 unique values 0 missing
SM15_AEA.ri.	numeric	33 unique values 0 missing
X5sol	numeric	37 unique values 0 missing
Xindex	numeric	35 unique values 0 missing
Eta_sh_p	numeric	41 unique values 0 missing
Eig15_AEA.dm.	numeric	12 unique values 0 missing
ATS1v	numeric	40 unique values 0 missing
ATS2v	numeric	40 unique values 0 missing
BID	numeric	33 unique values 0 missing
CENT	numeric	35 unique values 0 missing
Chi0_AEA.bo.	numeric	34 unique values 0 missing
Chi0_AEA.dm.	numeric	34 unique values 0 missing
Chi0_AEA.ed.	numeric	34 unique values 0 missing
Chi0_AEA.ri.	numeric	34 unique values 0 missing
Chi0_EA	numeric	34 unique values 0 missing
Chi0_EA.bo.	numeric	34 unique values 0 missing
Chi0_EA.ri.	numeric	42 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

Number of instances (rows) of the dataset.

NumberOfFeatures

127

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

126

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

2.01

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

3.19

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

27.71

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-1.99

First quartile of skewness among attributes of the numeric type.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.72

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

AutoCorrelation

-0.02

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

0.67

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

Dimensionality

2.89

Number of attributes divided by the number of instances.

MeanSkewnessOfNumericAtts

-0.78

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

4.5

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

26.8

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

-0.29

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

MajorityClassSize

Number of instances belonging to the most frequent class.

MinKurtosisOfNumericAtts

-1.77

Minimum kurtosis among attributes of the numeric type.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

1.18

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

MaxAttributeEntropy

Maximum entropy among attributes.

MaxKurtosisOfNumericAtts

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-3.11

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxMeansOfNumericAtts

1941.55

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

6.58

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

99.21

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

9.07

Third quartile of means among attributes of the numeric type.

MaxNominalAttDistinctValues

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

MinSkewnessOfNumericAtts

-3.7

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.79

Percentage of nominal attributes.

Quartile3MutualInformation

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

MaxSkewnessOfNumericAtts

3.12

Maximum skewness among attributes of the numeric type.

MinStdDevOfNumericAtts

0.03

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

0.28

Third quartile of skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

2575.46

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

-0.34

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

2.99

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

Show all 62 properties