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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3798

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: CHEMBL3798 (TID: 19904), and it has 584 rows and 67 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.

69 features

pXC50 (target)	numeric	435 unique values 0 missing
nR09	numeric	5 unique values 0 missing
SpMAD_EA.ed.	numeric	335 unique values 0 missing
CATS2D_09_AN	numeric	3 unique values 0 missing
SpMax_EA.bo.	numeric	141 unique values 0 missing
SpDiam_EA.bo.	numeric	141 unique values 0 missing
SM11_AEA.ri.	numeric	141 unique values 0 missing
Eig01_EA.bo.	numeric	141 unique values 0 missing
CATS2D_03_AP	numeric	3 unique values 0 missing
MATS2p	numeric	235 unique values 0 missing
SpDiam_EA.dm.	numeric	68 unique values 0 missing
piPC06	numeric	351 unique values 0 missing
SaaNH	numeric	85 unique values 0 missing
CATS2D_01_DA	numeric	2 unique values 0 missing
nPyrazoles	numeric	2 unique values 0 missing
PDI	numeric	149 unique values 0 missing
nCIR	numeric	15 unique values 0 missing
SM10_EA.bo.	numeric	370 unique values 0 missing
nCbH	numeric	16 unique values 0 missing
nROCON	numeric	2 unique values 0 missing
Eta_betaS_A	numeric	93 unique values 0 missing
ATSC7e	numeric	466 unique values 0 missing
SM09_EA.dm.	numeric	155 unique values 0 missing
CATS2D_09_DD	numeric	21 unique values 0 missing
CATS2D_07_DP	numeric	9 unique values 0 missing
Eig07_AEA.ri.	numeric	330 unique values 0 missing
SpMAD_AEA.bo.	numeric	115 unique values 0 missing
Eig01_EA.dm.	numeric	45 unique values 0 missing
BLTF96	numeric	277 unique values 0 missing
MATS1e	numeric	158 unique values 0 missing
MATS6p	numeric	234 unique values 0 missing
SssO	numeric	130 unique values 0 missing
SpMax2_Bh.i.	numeric	138 unique values 0 missing
DLS_03	numeric	6 unique values 0 missing
SpMax_EA.dm.	numeric	45 unique values 0 missing
CATS2D_04_NL	numeric	3 unique values 0 missing
CATS2D_08_NL	numeric	3 unique values 0 missing
CATS2D_04_AA	numeric	8 unique values 0 missing
C.041	numeric	4 unique values 0 missing
nR10	numeric	3 unique values 0 missing
MATS1p	numeric	174 unique values 0 missing
C.025	numeric	8 unique values 0 missing
CATS2D_05_DN	numeric	3 unique values 0 missing
CATS2D_02_NL	numeric	3 unique values 0 missing
GATS1e	numeric	226 unique values 0 missing
nOHs	numeric	5 unique values 0 missing
CATS2D_05_NL	numeric	4 unique values 0 missing
CATS2D_02_DN	numeric	2 unique values 0 missing
IC3	numeric	365 unique values 0 missing
CATS2D_03_NL	numeric	3 unique values 0 missing
nROH	numeric	8 unique values 0 missing
SsOH	numeric	148 unique values 0 missing
SpDiam_AEA.bo.	numeric	136 unique values 0 missing
X3A	numeric	46 unique values 0 missing
P_VSA_LogP_6	numeric	81 unique values 0 missing
SM08_EA.dm.	numeric	201 unique values 0 missing
SpMAD_EA	numeric	114 unique values 0 missing
CATS2D_06_AN	numeric	3 unique values 0 missing
O.057	numeric	5 unique values 0 missing
MATS5m	numeric	250 unique values 0 missing
MATS1v	numeric	97 unique values 0 missing
molecule_id (row identifier)	nominal	584 unique values 0 missing
X5A	numeric	26 unique values 0 missing
PW4	numeric	69 unique values 0 missing
nRCOOH	numeric	4 unique values 0 missing
SpMax2_Bh.v.	numeric	150 unique values 0 missing
CATS2D_01_DN	numeric	4 unique values 0 missing
CATS2D_01_AN	numeric	4 unique values 0 missing
MATS1m	numeric	112 unique values 0 missing

Show all 69 features

62 properties

NumberOfInstances

584

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

98.55

Percentage of numeric attributes.

PercentageOfSymbolicFeatures

1.45

Percentage of nominal attributes.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile1KurtosisOfNumericAtts

-0.08

First quartile of kurtosis among attributes of the numeric type.

Quartile1MeansOfNumericAtts

0.16

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

-0.09

First quartile of skewness among attributes of the numeric type.

Quartile1StdDevOfNumericAtts

0.1

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

Quartile2AttributeEntropy

Second quartile (Median) of entropy among attributes.

Quartile2KurtosisOfNumericAtts

0.89

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

Quartile2MeansOfNumericAtts

0.69

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

0.68

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

Quartile2StdDevOfNumericAtts

0.36

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

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

Quartile3KurtosisOfNumericAtts

5.33

Third quartile of kurtosis among attributes of the numeric type.

Quartile3MeansOfNumericAtts

3.99

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

2.47

Third quartile of skewness among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

0.93

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

AutoCorrelation

-0.18

Average class difference between consecutive instances.

MeanMeansOfNumericAtts

2.3

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

31.16

Maximum kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

17.24

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

5.42

Maximum skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

15.81

Maximum standard deviation of attributes of the numeric type.

MeanAttributeEntropy

Average entropy of the attributes.

MeanKurtosisOfNumericAtts

3.36

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

1.12

Mean skewness among attributes of the numeric type.

MeanStdDevOfNumericAtts

1.14

Mean standard deviation of attributes of the numeric type.

MinAttributeEntropy

Minimal entropy among attributes.

MinKurtosisOfNumericAtts

-0.91