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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3192

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: CHEMBL3192 (TID: 10869), and it has 601 rows and 68 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.

70 features

pXC50 (target)	numeric	391 unique values 0 missing
SM10_EA.dm.	numeric	212 unique values 0 missing
SdsCH	numeric	106 unique values 0 missing
SM08_EA.dm.	numeric	230 unique values 0 missing
GATS5m	numeric	347 unique values 0 missing
SpMax1_Bh.v.	numeric	226 unique values 0 missing
piPC05	numeric	432 unique values 0 missing
NdssC	numeric	9 unique values 0 missing
MAXDN	numeric	398 unique values 0 missing
nCconj	numeric	7 unique values 0 missing
P_VSA_MR_7	numeric	40 unique values 0 missing
C.029	numeric	3 unique values 0 missing
SdO	numeric	551 unique values 0 missing
P_VSA_MR_3	numeric	20 unique values 0 missing
ATSC5s	numeric	580 unique values 0 missing
piPC07	numeric	456 unique values 0 missing
SsOH	numeric	396 unique values 0 missing
O.056	numeric	6 unique values 0 missing
SpMaxA_EA.dm.	numeric	121 unique values 0 missing
SM15_EA.bo.	numeric	430 unique values 0 missing
C.034	numeric	5 unique values 0 missing
SpMin2_Bh.i.	numeric	223 unique values 0 missing
GATS3e	numeric	365 unique values 0 missing
nPyrimidines	numeric	2 unique values 0 missing
CATS2D_05_AL	numeric	26 unique values 0 missing
GATS8v	numeric	266 unique values 0 missing
nROH	numeric	6 unique values 0 missing
SM12_EA.dm.	numeric	199 unique values 0 missing
P_VSA_LogP_5	numeric	242 unique values 0 missing
N.073	numeric	3 unique values 0 missing
SpMin2_Bh.e.	numeric	209 unique values 0 missing
piPC06	numeric	443 unique values 0 missing
SdssC	numeric	478 unique values 0 missing
MATS5m	numeric	311 unique values 0 missing
SM14_EA.dm.	numeric	191 unique values 0 missing
GATS5e	numeric	423 unique values 0 missing
SpDiam_AEA.dm.	numeric	149 unique values 0 missing
GATS4s	numeric	425 unique values 0 missing
SssNH	numeric	494 unique values 0 missing
SM06_EA.dm.	numeric	246 unique values 0 missing
SM04_EA.dm.	numeric	249 unique values 0 missing
CATS2D_08_DA	numeric	11 unique values 0 missing
SpMAD_EA.dm.	numeric	345 unique values 0 missing
MATS1e	numeric	227 unique values 0 missing
SRW09	numeric	34 unique values 0 missing
MATS1s	numeric	171 unique values 0 missing
NdsCH	numeric	5 unique values 0 missing
C.016	numeric	5 unique values 0 missing
nRNHO	numeric	3 unique values 0 missing
CATS2D_01_DD	numeric	3 unique values 0 missing
nImidazoles	numeric	2 unique values 0 missing
C.043	numeric	2 unique values 0 missing
GATS5s	numeric	434 unique values 0 missing
SM11_AEA.ri.	numeric	252 unique values 0 missing
Psi_i_A	numeric	360 unique values 0 missing
Psi_e_A	numeric	360 unique values 0 missing
P_VSA_s_6	numeric	195 unique values 0 missing
NaasN	numeric	3 unique values 0 missing
P_VSA_LogP_4	numeric	127 unique values 0 missing
SRW07	numeric	16 unique values 0 missing
SpMax_EA.bo.	numeric	252 unique values 0 missing
SpDiam_EA.bo.	numeric	252 unique values 0 missing
molecule_id (row identifier)	nominal	601 unique values 0 missing
Eig01_EA.bo.	numeric	252 unique values 0 missing
CATS2D_05_DL	numeric	20 unique values 0 missing
GATS6s	numeric	403 unique values 0 missing
SpMax_AEA.dm.	numeric	141 unique values 0 missing
Eig01_AEA.dm.	numeric	141 unique values 0 missing
SpMax_EA.dm.	numeric	86 unique values 0 missing
Eig01_EA.dm.	numeric	86 unique values 0 missing

Show all 70 features

62 properties

NumberOfInstances

601

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

98.57

Percentage of numeric attributes.

PercentageOfSymbolicFeatures

1.43

Percentage of nominal attributes.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile1KurtosisOfNumericAtts

0.94

First quartile of kurtosis among attributes of the numeric type.

Quartile1MeansOfNumericAtts

0.71

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

0.01

First quartile of skewness among attributes of the numeric type.

Quartile1StdDevOfNumericAtts

0.31

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

Quartile2AttributeEntropy

Second quartile (Median) of entropy among attributes.

Quartile2KurtosisOfNumericAtts

3.61

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

Quartile2MeansOfNumericAtts

2.36

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

1.21

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

Quartile2StdDevOfNumericAtts

0.81

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

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

Quartile3KurtosisOfNumericAtts

11.78

Third quartile of kurtosis among attributes of the numeric type.

Quartile3MeansOfNumericAtts

5.97

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

2.62

Third quartile of skewness among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

2.16

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

AutoCorrelation

0.36

Average class difference between consecutive instances.

MeanMeansOfNumericAtts

9.91

Mean of means among attributes of the numeric type.

ClassEntropy

Entropy of the target attribute values.

Dimensionality

0.12

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

32.39

Maximum kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

144.44

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

4.18

Maximum skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

161.53

Maximum standard deviation of attributes of the numeric type.

MeanAttributeEntropy

Average entropy of the attributes.

MeanKurtosisOfNumericAtts

6.35

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

1.05

Mean skewness among attributes of the numeric type.

MeanStdDevOfNumericAtts

7.07

Mean standard deviation of attributes of the numeric type.

MinAttributeEntropy

Minimal entropy among attributes.

MinKurtosisOfNumericAtts

-1.93