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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1878

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: CHEMBL1878 (TID: 282), and it has 479 rows and 64 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.

66 features

pXC50 (target)	numeric	228 unique values 0 missing
molecule_id (row identifier)	nominal	479 unique values 0 missing
CATS2D_09_LL	numeric	33 unique values 0 missing
GGI7	numeric	252 unique values 0 missing
Eig05_EA	numeric	246 unique values 0 missing
SM13_AEA.bo.	numeric	246 unique values 0 missing
CATS2D_06_AL	numeric	22 unique values 0 missing
Eig06_AEA.dm.	numeric	290 unique values 0 missing
Eig05_AEA.bo.	numeric	241 unique values 0 missing
GGI4	numeric	246 unique values 0 missing
ATS4p	numeric	348 unique values 0 missing
CATS2D_07_AL	numeric	20 unique values 0 missing
Eig05_EA.ri.	numeric	267 unique values 0 missing
C.011	numeric	3 unique values 0 missing
ATS4v	numeric	340 unique values 0 missing
Eig08_EA.bo.	numeric	220 unique values 0 missing
Eig04_AEA.dm.	numeric	257 unique values 0 missing
CATS2D_03_DL	numeric	8 unique values 0 missing
H.046	numeric	20 unique values 0 missing
Eig04_EA.ed.	numeric	280 unique values 0 missing
SM13_AEA.dm.	numeric	280 unique values 0 missing
GGI2	numeric	35 unique values 0 missing
SpMax1_Bh.i.	numeric	151 unique values 0 missing
ATS5p	numeric	373 unique values 0 missing
Eig02_AEA.ri.	numeric	234 unique values 0 missing
SpMax3_Bh.m.	numeric	189 unique values 0 missing
SsCH3	numeric	377 unique values 0 missing
Eig05_AEA.ri.	numeric	296 unique values 0 missing
Eig03_EA.bo.	numeric	183 unique values 0 missing
SM13_AEA.ri.	numeric	183 unique values 0 missing
SRW09	numeric	27 unique values 0 missing
SpMax1_Bh.e.	numeric	159 unique values 0 missing
MPC04	numeric	89 unique values 0 missing
SssNH	numeric	292 unique values 0 missing
C.001	numeric	8 unique values 0 missing
Eig04_EA.ri.	numeric	283 unique values 0 missing
TPC	numeric	243 unique values 0 missing
GGI9	numeric	207 unique values 0 missing
SpMin2_Bh.e.	numeric	109 unique values 0 missing
Eig02_AEA.bo.	numeric	205 unique values 0 missing
SpMax5_Bh.p.	numeric	246 unique values 0 missing
Eig02_AEA.ed.	numeric	198 unique values 0 missing
Eig13_EA.bo.	numeric	239 unique values 0 missing
SM03_EA	numeric	19 unique values 0 missing
Eig05_EA.bo.	numeric	269 unique values 0 missing
SM15_AEA.ri.	numeric	269 unique values 0 missing
BAC	numeric	64 unique values 0 missing
GGI5	numeric	213 unique values 0 missing
Ram	numeric	14 unique values 0 missing
Eig08_AEA.bo.	numeric	214 unique values 0 missing
Eig02_EA.ed.	numeric	236 unique values 0 missing
SM11_AEA.dm.	numeric	236 unique values 0 missing
MWC10	numeric	299 unique values 0 missing
ATS4m	numeric	350 unique values 0 missing
SM04_AEA.ed.	numeric	276 unique values 0 missing
nCp	numeric	8 unique values 0 missing
Eta_B	numeric	200 unique values 0 missing
Pol	numeric	50 unique values 0 missing
TWC	numeric	297 unique values 0 missing
ATSC8p	numeric	442 unique values 0 missing
X5v	numeric	420 unique values 0 missing
SM07_AEA.bo.	numeric	289 unique values 0 missing
Eta_C_A	numeric	313 unique values 0 missing
MWC09	numeric	311 unique values 0 missing
SM12_AEA.ed.	numeric	311 unique values 0 missing
Eig13_AEA.bo.	numeric	227 unique values 0 missing

Show all 66 features

62 properties

NumberOfInstances

479

Number of instances (rows) of the dataset.

NumberOfFeatures

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

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal attributes.

Quartile2KurtosisOfNumericAtts

0.19

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

Dimensionality

0.14

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2MeansOfNumericAtts

3.73

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.

MeanSkewnessOfNumericAtts

0.04

Mean skewness among 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.

MeanStdDevOfNumericAtts

1.44

Mean standard deviation of attributes of the numeric type.

Quartile2SkewnessOfNumericAtts

-0.01

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

MajorityClassSize

Number of instances belonging to the most frequent class.

MinAttributeEntropy

Minimal entropy among attributes.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.34

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-1.9

Minimum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

0.26

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxKurtosisOfNumericAtts

8.61

Maximum kurtosis among attributes of the numeric type.

MinMutualInformation

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

PercentageOfMissingValues

Percentage of missing values.

Quartile3KurtosisOfNumericAtts

0.51

Third quartile of kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

48.8

Maximum of means among attributes of the numeric type.

MinNominalAttDistinctValues

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

PercentageOfNumericFeatures

98.48

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

7.29

Third quartile of means among attributes of the numeric type.

MaxMutualInformation

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

MinSkewnessOfNumericAtts

-0.98

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

1.52

Percentage of nominal attributes.

Quartile3MutualInformation

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

MaxNominalAttDistinctValues

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

MinStdDevOfNumericAtts

0.03

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

0.48

Third quartile of skewness among attributes of the numeric type.

MaxSkewnessOfNumericAtts

1.71

Maximum skewness among attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

-0.29

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

1.29

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

MaxStdDevOfNumericAtts

20.55

Maximum standard deviation of attributes of the numeric type.

MinorityClassSize

Number of instances belonging to the least frequent class.

Quartile1MeansOfNumericAtts

2.24

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.

MeanAttributeEntropy

Average entropy of the attributes.

NumberOfBinaryFeatures

Number of binary attributes.

Quartile1MutualInformation

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

MeanKurtosisOfNumericAtts

0.41

Mean kurtosis among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.46

First quartile of skewness among attributes of the numeric type.

MeanMeansOfNumericAtts

5.98

Mean of means among attributes of the numeric type.

Quartile1StdDevOfNumericAtts

0.24

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

AutoCorrelation

0.18

Average class difference between consecutive instances.

MeanMutualInformation

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

Quartile2AttributeEntropy

Second quartile (Median) of entropy among 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.

Show all 62 properties