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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4564

deactivated ARFF Publicly available Visibility: public Uploaded 15-07-2016 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: CHEMBL4564 (TID: 12409), and it has 119 rows and 63 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.

65 features

pXC50 (target)	numeric	97 unique values 0 missing
molecule_id (row identifier)	nominal	119 unique values 0 missing
Mi	numeric	24 unique values 0 missing
Hy	numeric	79 unique values 0 missing
P_VSA_e_3	numeric	30 unique values 0 missing
P_VSA_i_4	numeric	29 unique values 0 missing
TPSA.NO.	numeric	45 unique values 0 missing
SpMin7_Bh.v.	numeric	79 unique values 0 missing
AAC	numeric	78 unique values 0 missing
ATSC1e	numeric	80 unique values 0 missing
ATSC3e	numeric	101 unique values 0 missing
C.	numeric	47 unique values 0 missing
C.043	numeric	2 unique values 0 missing
Eig02_EA.dm.	numeric	16 unique values 0 missing
Eig03_EA.dm.	numeric	19 unique values 0 missing
Eig04_EA.dm.	numeric	15 unique values 0 missing
IC0	numeric	78 unique values 0 missing
MATS4s	numeric	90 unique values 0 missing
NaaO	numeric	2 unique values 0 missing
nFuranes	numeric	2 unique values 0 missing
P_VSA_MR_2	numeric	34 unique values 0 missing
SaaO	numeric	13 unique values 0 missing
SM04_EA.dm.	numeric	43 unique values 0 missing
SM06_EA.dm.	numeric	42 unique values 0 missing
SpMAD_EA.dm.	numeric	77 unique values 0 missing
X3A	numeric	25 unique values 0 missing
SpMin7_Bh.p.	numeric	71 unique values 0 missing
SpDiam_AEA.ed.	numeric	63 unique values 0 missing
ARR	numeric	37 unique values 0 missing
BAC	numeric	53 unique values 0 missing
P_VSA_LogP_6	numeric	10 unique values 0 missing
Eig02_EA.ri.	numeric	39 unique values 0 missing
PW5	numeric	27 unique values 0 missing
SssNH	numeric	100 unique values 0 missing
C.033	numeric	2 unique values 0 missing
SpMax7_Bh.e.	numeric	89 unique values 0 missing
SpMax7_Bh.m.	numeric	93 unique values 0 missing
SpMax7_Bh.v.	numeric	97 unique values 0 missing
ATSC5e	numeric	112 unique values 0 missing
ATSC6e	numeric	110 unique values 0 missing
Chi0_EA.dm.	numeric	77 unique values 0 missing
Eig04_AEA.dm.	numeric	72 unique values 0 missing
Eig05_AEA.dm.	numeric	58 unique values 0 missing
Eig05_AEA.ri.	numeric	71 unique values 0 missing
Eig05_EA	numeric	58 unique values 0 missing
Eig13_EA	numeric	65 unique values 0 missing
Eig13_EA.bo.	numeric	78 unique values 0 missing
Eig13_EA.ed.	numeric	56 unique values 0 missing
Eig13_EA.ri.	numeric	80 unique values 0 missing
Eig14_AEA.dm.	numeric	66 unique values 0 missing
Eig14_EA	numeric	66 unique values 0 missing
Eig14_EA.bo.	numeric	84 unique values 0 missing
Eig14_EA.ed.	numeric	64 unique values 0 missing
Eig14_EA.ri.	numeric	77 unique values 0 missing
Eig15_AEA.dm.	numeric	63 unique values 0 missing
Eig15_EA	numeric	61 unique values 0 missing
Eig15_EA.bo.	numeric	84 unique values 0 missing
Eig15_EA.ed.	numeric	68 unique values 0 missing
Eig15_EA.ri.	numeric	78 unique values 0 missing
GATS4e	numeric	101 unique values 0 missing
GATS4s	numeric	106 unique values 0 missing
nHAcc	numeric	17 unique values 0 missing
nHet	numeric	17 unique values 0 missing
Psi_e_A	numeric	89 unique values 0 missing
Psi_i_A	numeric	89 unique values 0 missing

Show all 65 features

62 properties

NumberOfInstances

119

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.

MaxSkewnessOfNumericAtts

2.77

Maximum skewness among attributes of the numeric type.

MinStdDevOfNumericAtts

0.01

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

0.45

Third quartile of skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

81.51

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

0.28

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

1.41

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

MeanAttributeEntropy

Average entropy of the attributes.

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.

MeanKurtosisOfNumericAtts

5.52

Mean kurtosis among attributes of the numeric type.

NumberOfBinaryFeatures

Number of binary attributes.

Quartile1MutualInformation

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

MeanMeansOfNumericAtts

14.83

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-1.17

First quartile of skewness among attributes of the numeric type.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.2

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

AutoCorrelation

-0.06

Average class difference between consecutive instances.

MeanNoiseToSignalRatio

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

Quartile2AttributeEntropy

Second quartile (Median) of entropy among attributes.

ClassEntropy

Entropy of the target attribute values.

MeanNominalAttDistinctValues

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

Quartile2KurtosisOfNumericAtts

1.28

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

Dimensionality

0.55

Number of attributes divided by the number of instances.

MeanSkewnessOfNumericAtts

-0.47

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

1.38

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.

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MeanStdDevOfNumericAtts

5.09

Mean standard deviation of attributes of the numeric type.

Quartile2MutualInformation

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

MajorityClassSize

Number of instances belonging to the most frequent class.

MinAttributeEntropy

Minimal entropy among attributes.

Quartile2SkewnessOfNumericAtts

-0.22

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-1.04

Minimum kurtosis among attributes of the numeric type.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.5

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

MaxKurtosisOfNumericAtts

79.06

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-0.06

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxMeansOfNumericAtts

202.13

Maximum of means among attributes of the numeric type.

MinMutualInformation

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

PercentageOfMissingValues

Percentage of missing values.

Quartile3KurtosisOfNumericAtts

3.76

Third quartile of kurtosis among attributes of the numeric type.

MaxMutualInformation

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

MinNominalAttDistinctValues

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

PercentageOfNumericFeatures

98.46

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

4.11

Third quartile of means among attributes of the numeric type.

MaxNominalAttDistinctValues

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

MinSkewnessOfNumericAtts

-7.94

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

1.54

Percentage of nominal attributes.

Quartile3MutualInformation

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

Show all 62 properties