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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2285

deactivated ARFF Publicly available Visibility: public Uploaded 16-07-2016 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: CHEMBL2285 (TID: 12862), and it has 395 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	231 unique values 0 missing
molecule_id (row identifier)	nominal	395 unique values 0 missing
Eig02_AEA.ed.	numeric	146 unique values 0 missing
SM05_EA.ri.	numeric	307 unique values 0 missing
SM06_EA.ri.	numeric	327 unique values 0 missing
SM07_EA.ri.	numeric	330 unique values 0 missing
SM08_EA.ri.	numeric	330 unique values 0 missing
SM09_EA.ri.	numeric	340 unique values 0 missing
SM10_EA.ri.	numeric	348 unique values 0 missing
C.011	numeric	3 unique values 0 missing
SM11_EA.ri.	numeric	344 unique values 0 missing
SRW07	numeric	33 unique values 0 missing
SRW09	numeric	73 unique values 0 missing
SRW05	numeric	11 unique values 0 missing
SM04_AEA.ed.	numeric	238 unique values 0 missing
D.Dtr03	numeric	48 unique values 0 missing
nR03	numeric	3 unique values 0 missing
SRW03	numeric	3 unique values 0 missing
JGI2	numeric	83 unique values 0 missing
Eig02_EA.ri.	numeric	203 unique values 0 missing
nCrt	numeric	5 unique values 0 missing
Eta_sh_x	numeric	74 unique values 0 missing
nCt	numeric	5 unique values 0 missing
CATS2D_02_NL	numeric	3 unique values 0 missing
SddssS	numeric	153 unique values 0 missing
SM04_EA	numeric	171 unique values 0 missing
ATSC5s	numeric	389 unique values 0 missing
JGT	numeric	180 unique values 0 missing
MWC08	numeric	250 unique values 0 missing
MWC10	numeric	253 unique values 0 missing
MWC09	numeric	257 unique values 0 missing
C.003	numeric	4 unique values 0 missing
CATS2D_04_AN	numeric	4 unique values 0 missing
NddssS	numeric	3 unique values 0 missing
S.110	numeric	3 unique values 0 missing
nSO2N	numeric	3 unique values 0 missing
CATS2D_02_DN	numeric	2 unique values 0 missing
MWC07	numeric	243 unique values 0 missing
SpMax2_Bh.i.	numeric	155 unique values 0 missing
PW2	numeric	54 unique values 0 missing
SpDiam_AEA.ri.	numeric	225 unique values 0 missing
SpMax2_Bh.p.	numeric	158 unique values 0 missing
SM03_EA.ed.	numeric	179 unique values 0 missing
SdssC	numeric	261 unique values 0 missing
GGI1	numeric	17 unique values 0 missing
ATS5s	numeric	323 unique values 0 missing
ZM2Mad	numeric	367 unique values 0 missing
SM07_EA	numeric	241 unique values 0 missing
ATSC4s	numeric	389 unique values 0 missing
Eig01_AEA.ri.	numeric	157 unique values 0 missing
SpMax_AEA.ri.	numeric	157 unique values 0 missing
MWC06	numeric	249 unique values 0 missing
SM15_EA.ed.	numeric	206 unique values 0 missing
SpMax2_Bh.e.	numeric	160 unique values 0 missing
SM05_EA.ed.	numeric	261 unique values 0 missing
SM10_AEA.ed.	numeric	262 unique values 0 missing
Eig01_AEA.ed.	numeric	114 unique values 0 missing
Eig01_EA	numeric	137 unique values 0 missing
SM09_AEA.bo.	numeric	137 unique values 0 missing
SpDiam_EA	numeric	137 unique values 0 missing
SpMax_AEA.ed.	numeric	114 unique values 0 missing
SpMax_EA	numeric	137 unique values 0 missing
Eig01_EA.ed.	numeric	140 unique values 0 missing
SM10_AEA.dm.	numeric	140 unique values 0 missing
SM13_EA.ed.	numeric	219 unique values 0 missing
SM14_EA.ed.	numeric	211 unique values 0 missing

Show all 66 features

62 properties

NumberOfInstances

395

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

-0.59

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

Dimensionality

0.17

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2MeansOfNumericAtts

5.93

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

0.29

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

4.11

Mean standard deviation of attributes of the numeric type.

Quartile2SkewnessOfNumericAtts

0.31

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

0.56

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-1.81

Minimum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-1.85

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxKurtosisOfNumericAtts

1.59

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

-0.14

Third quartile of kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

258.51

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

10.77

Third quartile of means among attributes of the numeric type.

MaxMutualInformation

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

MinSkewnessOfNumericAtts

-0.97

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

0.01

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

0.51

Third quartile of skewness among attributes of the numeric type.

MaxSkewnessOfNumericAtts

1.89

Maximum skewness among attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

-0.79

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

1.07

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

MaxStdDevOfNumericAtts

84.06

Maximum standard deviation of attributes of the numeric type.

MinorityClassSize

Number of instances belonging to the least frequent class.

Quartile1MeansOfNumericAtts

0.65

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

-0.42

Mean kurtosis among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.05

First quartile of skewness among attributes of the numeric type.

MeanMeansOfNumericAtts

14.03

Mean of means among attributes of the numeric type.

Quartile1StdDevOfNumericAtts

0.31

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

AutoCorrelation

0.33

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