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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5409

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: CHEMBL5409 (TID: 100857), and it has 319 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	204 unique values 0 missing
molecule_id (row identifier)	nominal	319 unique values 0 missing
SpDiam_AEA.bo.	numeric	114 unique values 0 missing
SpMin1_Bh.m.	numeric	116 unique values 0 missing
Eta_F_A	numeric	209 unique values 0 missing
X5Av	numeric	33 unique values 0 missing
CATS2D_02_AL	numeric	16 unique values 0 missing
SpDiam_AEA.ed.	numeric	148 unique values 0 missing
BLI	numeric	174 unique values 0 missing
X1Av	numeric	102 unique values 0 missing
MATS1i	numeric	162 unique values 0 missing
SpMin1_Bh.s.	numeric	131 unique values 0 missing
MATS1v	numeric	116 unique values 0 missing
X3Av	numeric	66 unique values 0 missing
X4Av	numeric	46 unique values 0 missing
GATS1s	numeric	183 unique values 0 missing
SpDiam_AEA.ri.	numeric	165 unique values 0 missing
Eta_betaS_A	numeric	79 unique values 0 missing
SpMax1_Bh.e.	numeric	102 unique values 0 missing
SpMax1_Bh.v.	numeric	103 unique values 0 missing
SpMin1_Bh.i.	numeric	86 unique values 0 missing
N.	numeric	54 unique values 0 missing
SpMin1_Bh.e.	numeric	99 unique values 0 missing
X2Av	numeric	89 unique values 0 missing
SpMax1_Bh.p.	numeric	103 unique values 0 missing
Eta_epsi_A	numeric	123 unique values 0 missing
RCI	numeric	18 unique values 0 missing
RFD	numeric	17 unique values 0 missing
MATS1p	numeric	140 unique values 0 missing
SpMin1_Bh.p.	numeric	105 unique values 0 missing
PCR	numeric	113 unique values 0 missing
CATS2D_04_AA	numeric	8 unique values 0 missing
Eta_L_A	numeric	109 unique values 0 missing
CATS2D_02_LL	numeric	43 unique values 0 missing
X.	numeric	38 unique values 0 missing
SpMin6_Bh.i.	numeric	160 unique values 0 missing
Mv	numeric	108 unique values 0 missing
SpMin8_Bh.s.	numeric	191 unique values 0 missing
Me	numeric	64 unique values 0 missing
CATS2D_03_DL	numeric	13 unique values 0 missing
ATSC6m	numeric	289 unique values 0 missing
CATS2D_02_DL	numeric	8 unique values 0 missing
CATS2D_04_DL	numeric	15 unique values 0 missing
H.	numeric	105 unique values 0 missing
ATSC3m	numeric	271 unique values 0 missing
ATS6i	numeric	262 unique values 0 missing
nCrs	numeric	12 unique values 0 missing
SpMAD_EA.ri.	numeric	162 unique values 0 missing
NaasC	numeric	9 unique values 0 missing
GATS1v	numeric	161 unique values 0 missing
P_VSA_MR_1	numeric	51 unique values 0 missing
SsOH	numeric	114 unique values 0 missing
nCb.	numeric	7 unique values 0 missing
CATS2D_01_LL	numeric	30 unique values 0 missing
CATS2D_05_DL	numeric	16 unique values 0 missing
ATSC2p	numeric	231 unique values 0 missing
P_VSA_MR_7	numeric	27 unique values 0 missing
Eig01_AEA.bo.	numeric	96 unique values 0 missing
SpMax_AEA.bo.	numeric	96 unique values 0 missing
CATS2D_03_LL	numeric	45 unique values 0 missing
piPC07	numeric	196 unique values 0 missing
ATSC3p	numeric	268 unique values 0 missing
PCD	numeric	177 unique values 0 missing
SpMAD_EA	numeric	112 unique values 0 missing
N.071	numeric	2 unique values 0 missing
nArNR2	numeric	2 unique values 0 missing
C.004	numeric	6 unique values 0 missing

Show all 67 features

62 properties

NumberOfInstances

319

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.

Quartile2KurtosisOfNumericAtts

-1.25

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

Dimensionality

0.21

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2MeansOfNumericAtts

2.1

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.

MeanSkewnessOfNumericAtts

0.41

Mean skewness among attributes of the numeric type.

Quartile2MutualInformation

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

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MeanStdDevOfNumericAtts

5.54

Mean standard deviation of attributes of the numeric type.

Quartile2SkewnessOfNumericAtts

0.27

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

MajorityClassSize

Number of instances belonging to the most frequent class.

MinAttributeEntropy

Minimal entropy among attributes.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.26

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-1.86

Minimum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-0.02

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxKurtosisOfNumericAtts

7.49

Maximum kurtosis among attributes of the numeric type.

MinMutualInformation

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

PercentageOfMissingValues

Percentage of missing values.

Quartile3KurtosisOfNumericAtts

-0.71

Third quartile of kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

304.54

Maximum of means among attributes of the numeric type.

MinNominalAttDistinctValues

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

PercentageOfNumericFeatures

98.51

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

5.56

Third quartile of means among attributes of the numeric type.

MaxMutualInformation

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

MinSkewnessOfNumericAtts

-0.32

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

1.49

Percentage of nominal attributes.

Quartile3MutualInformation

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

MaxNominalAttDistinctValues

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

MinStdDevOfNumericAtts

0.01

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

0.63

Third quartile of skewness among attributes of the numeric type.

MaxSkewnessOfNumericAtts

3.07

Maximum skewness among attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

-1.59

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

3.26

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

MaxStdDevOfNumericAtts

141.6

Maximum standard deviation of attributes of the numeric type.

MinorityClassSize

Number of instances belonging to the least frequent class.

Quartile1MeansOfNumericAtts

0.68

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.

MeanAttributeEntropy

Average entropy of the attributes.

NumberOfBinaryFeatures

Number of binary attributes.

Quartile1MutualInformation

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

MeanKurtosisOfNumericAtts

-0.86

Mean kurtosis among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

0.03

First quartile of skewness among attributes of the numeric type.

MeanMeansOfNumericAtts

10.69

Mean of means among attributes of the numeric type.

Quartile1StdDevOfNumericAtts

0.08

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

AutoCorrelation

0.18

Average class difference between consecutive instances.

MeanMutualInformation

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

Quartile2AttributeEntropy

Second quartile (Median) of entropy among attributes.

ClassEntropy

Entropy of the target attribute values.

MeanNoiseToSignalRatio

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

Show all 62 properties