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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2708

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: CHEMBL2708 (TID: 11870), and it has 129 rows and 65 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.

67 features

pXC50 (target)	numeric	52 unique values 0 missing
CATS2D_04_LL	numeric	25 unique values 0 missing
SaaaC	numeric	89 unique values 0 missing
nBnz	numeric	5 unique values 0 missing
SpMAD_AEA.ri.	numeric	75 unique values 0 missing
SM06_EA.bo.	numeric	109 unique values 0 missing
CATS2D_05_LL	numeric	28 unique values 0 missing
PW4	numeric	60 unique values 0 missing
nCIC	numeric	7 unique values 0 missing
MPC04	numeric	67 unique values 0 missing
SpMAD_EA	numeric	79 unique values 0 missing
MWC07	numeric	104 unique values 0 missing
SM07_EA.bo.	numeric	108 unique values 0 missing
TRS	numeric	23 unique values 0 missing
P_VSA_MR_7	numeric	48 unique values 0 missing
piPC04	numeric	107 unique values 0 missing
SpDiam_AEA.bo.	numeric	101 unique values 0 missing
SM08_EA.bo.	numeric	107 unique values 0 missing
CATS2D_01_LL	numeric	20 unique values 0 missing
SM05_EA.bo.	numeric	102 unique values 0 missing
SpMin1_Bh.i.	numeric	80 unique values 0 missing
Eig01_EA	numeric	85 unique values 0 missing
SM09_AEA.bo.	numeric	85 unique values 0 missing
SM15_EA.ed.	numeric	97 unique values 0 missing
SpDiam_EA	numeric	85 unique values 0 missing
SpDiam_EA.ed.	numeric	95 unique values 0 missing
SpMax_EA	numeric	85 unique values 0 missing
Eig01_EA.ri.	numeric	100 unique values 0 missing
SpDiam_EA.ri.	numeric	99 unique values 0 missing
SpMax_EA.ri.	numeric	100 unique values 0 missing
SM04_EA.bo.	numeric	109 unique values 0 missing
piID	numeric	112 unique values 0 missing
SM13_EA.ed.	numeric	98 unique values 0 missing
Eig01_EA.ed.	numeric	92 unique values 0 missing
nCb.	numeric	12 unique values 0 missing
piPC08	numeric	114 unique values 0 missing
piPC07	numeric	107 unique values 0 missing
piPC06	numeric	111 unique values 0 missing
MPC07	numeric	86 unique values 0 missing
SpMax_EA.bo.	numeric	92 unique values 0 missing
SpMax1_Bh.p.	numeric	88 unique values 0 missing
SpDiam_EA.bo.	numeric	92 unique values 0 missing
SM11_AEA.ri.	numeric	92 unique values 0 missing
piPC09	numeric	114 unique values 0 missing
MPC10	numeric	96 unique values 0 missing
MPC09	numeric	95 unique values 0 missing
MPC08	numeric	95 unique values 0 missing
Eig01_EA.bo.	numeric	92 unique values 0 missing
Rbrid	numeric	8 unique values 0 missing
nCIR	numeric	12 unique values 0 missing
X3A	numeric	39 unique values 0 missing
molecule_id (row identifier)	nominal	129 unique values 0 missing
piPC10	numeric	116 unique values 0 missing
SM09_EA.bo.	numeric	106 unique values 0 missing
SM10_EA.bo.	numeric	106 unique values 0 missing
nR09	numeric	7 unique values 0 missing
X1A	numeric	43 unique values 0 missing
X2A	numeric	50 unique values 0 missing
piPC05	numeric	109 unique values 0 missing
PW3	numeric	57 unique values 0 missing
C.025	numeric	10 unique values 0 missing
D.Dtr12	numeric	30 unique values 0 missing
nR12	numeric	5 unique values 0 missing
MPC05	numeric	72 unique values 0 missing
NRS	numeric	5 unique values 0 missing
PW5	numeric	52 unique values 0 missing
MWC08	numeric	105 unique values 0 missing

Show all 67 features

62 properties

NumberOfInstances

129

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

98.51

Percentage of numeric attributes.

PercentageOfSymbolicFeatures

1.49

Percentage of nominal attributes.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile1KurtosisOfNumericAtts

-0.98

First quartile of kurtosis among attributes of the numeric type.

Quartile1MeansOfNumericAtts

3.28

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

0.1

First quartile of skewness among attributes of the numeric type.

Quartile1StdDevOfNumericAtts

0.27

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

Quartile2AttributeEntropy

Second quartile (Median) of entropy among attributes.

Quartile2KurtosisOfNumericAtts

-0.7

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

Quartile2MeansOfNumericAtts

5.63

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

0.33

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

Quartile2StdDevOfNumericAtts

0.61

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

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

Quartile3KurtosisOfNumericAtts

-0.06

Third quartile of kurtosis among attributes of the numeric type.

Quartile3MeansOfNumericAtts

10.12

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

0.76

Third quartile of skewness among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

2.01

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

AutoCorrelation

0.13

Average class difference between consecutive instances.

MeanMeansOfNumericAtts

9.29

Mean of means among attributes of the numeric type.

ClassEntropy

Entropy of the target attribute values.

Dimensionality

0.52

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

3.22

Maximum kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

99.97

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

2.08

Maximum skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

186.18

Maximum standard deviation of attributes of the numeric type.

MeanAttributeEntropy

Average entropy of the attributes.

MeanKurtosisOfNumericAtts

-0.45

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

0.44

Mean skewness among attributes of the numeric type.

MeanStdDevOfNumericAtts

4.91

Mean standard deviation of attributes of the numeric type.

MinAttributeEntropy

Minimal entropy among attributes.

MinKurtosisOfNumericAtts

-1.52