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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL245

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: CHEMBL245 (TID: 219), and it has 1584 rows and 69 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.

71 features

pXC50 (target)	numeric	784 unique values 0 missing
molecule_id (row identifier)	nominal	1584 unique values 0 missing
Eig01_AEA.dm.	numeric	494 unique values 0 missing
SpMax_AEA.dm.	numeric	494 unique values 0 missing
Eig09_EA.bo.	numeric	661 unique values 0 missing
Eig01_AEA.bo.	numeric	459 unique values 0 missing
SpMax_AEA.bo.	numeric	459 unique values 0 missing
Eig01_AEA.ed.	numeric	412 unique values 0 missing
SpMax_AEA.ed.	numeric	412 unique values 0 missing
CATS2D_08_PL	numeric	8 unique values 0 missing
ATSC8p	numeric	1381 unique values 0 missing
ATSC2p	numeric	1213 unique values 0 missing
SpMin6_Bh.i.	numeric	565 unique values 0 missing
SpMax6_Bh.v.	numeric	601 unique values 0 missing
ATS1p	numeric	663 unique values 0 missing
ATS7e	numeric	904 unique values 0 missing
ATSC3v	numeric	1342 unique values 0 missing
ATSC8v	numeric	1394 unique values 0 missing
ATSC1v	numeric	1084 unique values 0 missing
ATS8s	numeric	959 unique values 0 missing
SpMax6_Bh.p.	numeric	567 unique values 0 missing
ATS6m	numeric	901 unique values 0 missing
SpDiam_AEA.dm.	numeric	524 unique values 0 missing
Eig01_EA.dm.	numeric	138 unique values 0 missing
SpMax_EA.dm.	numeric	138 unique values 0 missing
LLS_01	numeric	7 unique values 0 missing
Eig03_AEA.ri.	numeric	631 unique values 0 missing
Sv	numeric	1048 unique values 0 missing
SM08_EA.dm.	numeric	410 unique values 0 missing
ATS1v	numeric	681 unique values 0 missing
ATSC6i	numeric	1065 unique values 0 missing
nBT	numeric	104 unique values 0 missing
Eig03_EA.ri.	numeric	623 unique values 0 missing
ATS7s	numeric	940 unique values 0 missing
ISIZ	numeric	101 unique values 0 missing
nAT	numeric	101 unique values 0 missing
VvdwZAZ	numeric	1102 unique values 0 missing
Se	numeric	1061 unique values 0 missing
CATS2D_06_AP	numeric	4 unique values 0 missing
VvdwMG	numeric	1042 unique values 0 missing
Vx	numeric	1042 unique values 0 missing
ATSC6v	numeric	1393 unique values 0 missing
CATS2D_06_LL	numeric	40 unique values 0 missing
Eig02_EA.ed.	numeric	663 unique values 0 missing
SM11_AEA.dm.	numeric	663 unique values 0 missing
ATSC4i	numeric	1055 unique values 0 missing
SM05_EA.dm.	numeric	220 unique values 0 missing
TIC5	numeric	1048 unique values 0 missing
Eig03_AEA.ed.	numeric	565 unique values 0 missing
ATSC5i	numeric	1084 unique values 0 missing
TIC3	numeric	1189 unique values 0 missing
SM10_EA.dm.	numeric	367 unique values 0 missing
TIC4	numeric	1084 unique values 0 missing
SM09_EA.dm.	numeric	207 unique values 0 missing
Eig03_EA	numeric	559 unique values 0 missing
SM11_AEA.bo.	numeric	559 unique values 0 missing
AMR	numeric	1319 unique values 0 missing
SpDiam_AEA.bo.	numeric	484 unique values 0 missing
CATS2D_05_AP	numeric	4 unique values 0 missing
ATSC2i	numeric	853 unique values 0 missing
SpDiam_EA.dm.	numeric	172 unique values 0 missing
SpMaxA_EA.ed.	numeric	402 unique values 0 missing
ATS6e	numeric	902 unique values 0 missing
CATS2D_09_PL	numeric	6 unique values 0 missing
ATSC4v	numeric	1391 unique values 0 missing
SM07_EA.dm.	numeric	215 unique values 0 missing
SpDiam_EA.ri.	numeric	476 unique values 0 missing
ATS8p	numeric	935 unique values 0 missing
SpMin5_Bh.e.	numeric	544 unique values 0 missing
ATS4p	numeric	843 unique values 0 missing
TIC2	numeric	1291 unique values 0 missing

Show all 71 features

62 properties

NumberOfInstances

1584

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

2.11

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

Dimensionality

0.04

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2MeansOfNumericAtts

4.93

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

0.14

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

14.6

Mean standard deviation of attributes of the numeric type.

Quartile2SkewnessOfNumericAtts

0.42

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

0.79

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-1.19

Minimum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

0.14

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxKurtosisOfNumericAtts

13.7

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

2.95

Third quartile of kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

518.16

Maximum of means among attributes of the numeric type.

MinNominalAttDistinctValues

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

PercentageOfNumericFeatures

98.59

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

13.57

Third quartile of means among attributes of the numeric type.

MaxMutualInformation

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

MinSkewnessOfNumericAtts

-2.85

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

1.41

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

0.14

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

0.8

Third quartile of skewness among attributes of the numeric type.

MaxSkewnessOfNumericAtts

3.11

Maximum skewness among attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

0.78

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

6.28

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

MaxStdDevOfNumericAtts

148.88

Maximum standard deviation of attributes of the numeric type.

MinorityClassSize

Number of instances belonging to the least frequent class.

Quartile1MeansOfNumericAtts

2.56

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

2.22

Mean kurtosis among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.82

First quartile of skewness among attributes of the numeric type.

MeanMeansOfNumericAtts

45.52

Mean of means among attributes of the numeric type.

Quartile1StdDevOfNumericAtts

0.4

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

AutoCorrelation

-0.19

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