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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4768

deactivated ARFF Publicly available Visibility: public Uploaded 15-07-2016 by unknown
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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: CHEMBL4768 (TID: 17066), and it has 437 rows and 66 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.

68 features

pXC50 (target)	numeric	310 unique values 0 missing
Rbrid	numeric	10 unique values 0 missing
SM04_EA.dm.	numeric	147 unique values 0 missing
SpMAD_EA.dm.	numeric	238 unique values 0 missing
Eig02_AEA.ed.	numeric	175 unique values 0 missing
SM06_AEA.bo.	numeric	319 unique values 0 missing
SM10_AEA.bo.	numeric	204 unique values 0 missing
Eig02_EA	numeric	204 unique values 0 missing
Eig02_AEA.ri.	numeric	218 unique values 0 missing
SM04_EA.ri.	numeric	321 unique values 0 missing
nCrs	numeric	13 unique values 0 missing
SpMin1_Bh.p.	numeric	136 unique values 0 missing
Yindex	numeric	272 unique values 0 missing
Vindex	numeric	194 unique values 0 missing
ATSC4v	numeric	410 unique values 0 missing
NaaaC	numeric	4 unique values 0 missing
CATS2D_01_LL	numeric	28 unique values 0 missing
PCR	numeric	229 unique values 0 missing
MPC06	numeric	166 unique values 0 missing
CATS2D_05_LL	numeric	34 unique values 0 missing
SpAD_EA.bo.	numeric	384 unique values 0 missing
C.002	numeric	17 unique values 0 missing
ATSC5i	numeric	394 unique values 0 missing
Eig13_EA.ed.	numeric	291 unique values 0 missing
SM08_AEA.ri.	numeric	291 unique values 0 missing
piPC01	numeric	91 unique values 0 missing
SCBO	numeric	91 unique values 0 missing
Eta_beta	numeric	153 unique values 0 missing
SpAD_EA.dm.	numeric	148 unique values 0 missing
Eig13_AEA.ri.	numeric	279 unique values 0 missing
Eig15_EA	numeric	272 unique values 0 missing
SM09_AEA.dm.	numeric	272 unique values 0 missing
Eig15_AEA.ri.	numeric	300 unique values 0 missing
Eig15_EA.ri.	numeric	302 unique values 0 missing
SaaaC	numeric	203 unique values 0 missing
piPC07	numeric	336 unique values 0 missing
SM02_EA.dm.	numeric	141 unique values 0 missing
piPC08	numeric	323 unique values 0 missing
C.025	numeric	9 unique values 0 missing
NaaN	numeric	4 unique values 0 missing
SM08_EA.bo.	numeric	288 unique values 0 missing
SpMin2_Bh.e.	numeric	178 unique values 0 missing
SpMin2_Bh.i.	numeric	162 unique values 0 missing
piPC09	numeric	329 unique values 0 missing
BIC0	numeric	133 unique values 0 missing
piPC06	numeric	342 unique values 0 missing
piPC04	numeric	311 unique values 0 missing
SM06_EA.bo.	numeric	310 unique values 0 missing
piPC05	numeric	339 unique values 0 missing
nPyridines	numeric	4 unique values 0 missing
C.028	numeric	5 unique values 0 missing
N.075	numeric	4 unique values 0 missing
SM12_EA.bo.	numeric	272 unique values 0 missing
SpMax1_Bh.v.	numeric	168 unique values 0 missing
SM03_EA.bo.	numeric	96 unique values 0 missing
SpDiam_EA.dm.	numeric	57 unique values 0 missing
SM15_EA.bo.	numeric	267 unique values 0 missing
SM14_EA.bo.	numeric	266 unique values 0 missing
SM13_EA.bo.	numeric	268 unique values 0 missing
SM11_EA.bo.	numeric	270 unique values 0 missing
molecule_id (row identifier)	nominal	437 unique values 0 missing
PCD	numeric	334 unique values 0 missing
SM13_AEA.ri.	numeric	217 unique values 0 missing
Eig03_EA.bo.	numeric	217 unique values 0 missing
SIC0	numeric	140 unique values 0 missing
piPC10	numeric	336 unique values 0 missing
SM07_AEA.bo.	numeric	324 unique values 0 missing
SM05_EA.bo.	numeric	236 unique values 0 missing

Show all 68 features

62 properties

NumberOfInstances

437

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.

Quartile1MutualInformation

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

PercentageOfBinaryFeatures

Percentage of binary attributes.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

PercentageOfMissingValues

Percentage of missing values.

PercentageOfNumericFeatures

98.53

Percentage of numeric attributes.

PercentageOfSymbolicFeatures

1.47

Percentage of nominal attributes.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile1KurtosisOfNumericAtts

-0.66

First quartile of kurtosis among attributes of the numeric type.

Quartile1MeansOfNumericAtts

1.39

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.

Quartile1SkewnessOfNumericAtts

-0.96

First quartile of skewness among attributes of the numeric type.

Quartile1StdDevOfNumericAtts

0.38

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

Quartile2AttributeEntropy

Second quartile (Median) of entropy among attributes.

Quartile2KurtosisOfNumericAtts

0.37

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

Quartile2MeansOfNumericAtts

3.39

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

Quartile2MutualInformation

Second quartile (Median) of mutual information between the nominal attributes and the target attribute.

Quartile2SkewnessOfNumericAtts

-0.31

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

Quartile2StdDevOfNumericAtts

0.91

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

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

Quartile3KurtosisOfNumericAtts

2.48

Third quartile of kurtosis among attributes of the numeric type.

Quartile3MeansOfNumericAtts

Third quartile of means among attributes of the numeric type.

Quartile3MutualInformation

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

Quartile3SkewnessOfNumericAtts

0.41

Third quartile of skewness among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

1.68

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

AutoCorrelation

-0.19

Average class difference between consecutive instances.

MeanMeansOfNumericAtts

7.26

Mean of means among attributes of the numeric type.

ClassEntropy

Entropy of the target attribute values.

Dimensionality

0.16

Number of attributes divided by the number of instances.

EquivalentNumberOfAtts

Number of attributes needed to optimally describe the class (under the assumption of independence among attributes). Equals ClassEntropy divided by MeanMutualInformation.

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MajorityClassSize

Number of instances belonging to the most frequent class.

MaxAttributeEntropy

Maximum entropy among attributes.

MaxKurtosisOfNumericAtts

255.89

Maximum kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

63.35

Maximum of means among attributes of the numeric type.

MaxMutualInformation

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

MaxNominalAttDistinctValues

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

MaxSkewnessOfNumericAtts

14.5

Maximum skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

20.33

Maximum standard deviation of attributes of the numeric type.

MeanAttributeEntropy

Average entropy of the attributes.

MeanKurtosisOfNumericAtts

4.97

Mean kurtosis among attributes of the numeric type.

NumberOfBinaryFeatures

Number of binary attributes.

MeanMutualInformation

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

MeanNoiseToSignalRatio

An estimate of the amount of irrelevant information in the attributes regarding the class. Equals (MeanAttributeEntropy - MeanMutualInformation) divided by MeanMutualInformation.

MeanNominalAttDistinctValues

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

MeanSkewnessOfNumericAtts

-0.17

Mean skewness among attributes of the numeric type.

MeanStdDevOfNumericAtts

1.96

Mean standard deviation of attributes of the numeric type.

MinAttributeEntropy

Minimal entropy among attributes.

MinKurtosisOfNumericAtts

-1.37