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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL401

deactivated ARFF Publicly available Visibility: public Uploaded 14-07-2016 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: CHEMBL401 (TID: 100000), and it has 143 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	79 unique values 0 missing
molecule_id (row identifier)	nominal	143 unique values 0 missing
C.016	numeric	4 unique values 0 missing
NdsCH	numeric	4 unique values 0 missing
nR.Cs	numeric	4 unique values 0 missing
SdsCH	numeric	20 unique values 0 missing
SpMin1_Bh.s.	numeric	90 unique values 0 missing
JGI4	numeric	52 unique values 0 missing
ATSC6p	numeric	133 unique values 0 missing
nCrs	numeric	9 unique values 0 missing
N.	numeric	67 unique values 0 missing
ATSC5p	numeric	134 unique values 0 missing
Hy	numeric	98 unique values 0 missing
CATS2D_06_LL	numeric	23 unique values 0 missing
CATS2D_03_AA	numeric	5 unique values 0 missing
Eta_sh_y	numeric	101 unique values 0 missing
BIC3	numeric	90 unique values 0 missing
Eig01_EA.ri.	numeric	90 unique values 0 missing
SpDiam_EA.ri.	numeric	92 unique values 0 missing
SpMax_EA.ri.	numeric	90 unique values 0 missing
SM09_EA.ri.	numeric	118 unique values 0 missing
P_VSA_LogP_6	numeric	23 unique values 0 missing
Eta_C_A	numeric	123 unique values 0 missing
H.050	numeric	10 unique values 0 missing
nHDon	numeric	10 unique values 0 missing
SAdon	numeric	31 unique values 0 missing
SpMin2_Bh.m.	numeric	98 unique values 0 missing
SpMin1_Bh.m.	numeric	79 unique values 0 missing
ATSC6v	numeric	133 unique values 0 missing
MCD	numeric	57 unique values 0 missing
P_VSA_e_3	numeric	37 unique values 0 missing
ATSC5v	numeric	133 unique values 0 missing
nCs	numeric	16 unique values 0 missing
SpMin1_Bh.v.	numeric	79 unique values 0 missing
MPC10	numeric	73 unique values 0 missing
X5v	numeric	131 unique values 0 missing
SM05_EA.ri.	numeric	111 unique values 0 missing
SM04_AEA.ed.	numeric	107 unique values 0 missing
MWC07	numeric	106 unique values 0 missing
PCD	numeric	114 unique values 0 missing
SM05_EA	numeric	59 unique values 0 missing
SM07_EA.ri.	numeric	115 unique values 0 missing
SM05_AEA.ed.	numeric	108 unique values 0 missing
DBI	numeric	40 unique values 0 missing
Eig03_EA.bo.	numeric	105 unique values 0 missing
SM13_AEA.ri.	numeric	105 unique values 0 missing
SM08_EA.ri.	numeric	130 unique values 0 missing
SpMin3_Bh.i.	numeric	99 unique values 0 missing
Eig01_AEA.ed.	numeric	79 unique values 0 missing
SpMax_AEA.ed.	numeric	79 unique values 0 missing
SssssC	numeric	42 unique values 0 missing
CATS2D_05_LL	numeric	23 unique values 0 missing
MATS1m	numeric	88 unique values 0 missing
SM03_EA.ri.	numeric	84 unique values 0 missing
CIC3	numeric	115 unique values 0 missing
MWC08	numeric	109 unique values 0 missing
SM15_EA.ri.	numeric	125 unique values 0 missing
Eig02_EA.ed.	numeric	94 unique values 0 missing
SM11_AEA.dm.	numeric	94 unique values 0 missing
GATS3s	numeric	122 unique values 0 missing
ATS6i	numeric	127 unique values 0 missing
MWC09	numeric	109 unique values 0 missing
SM06_AEA.ed.	numeric	110 unique values 0 missing
SM08_AEA.ed.	numeric	110 unique values 0 missing
SM07_AEA.ed.	numeric	107 unique values 0 missing
SpMin3_Bh.v.	numeric	105 unique values 0 missing
P_VSA_i_4	numeric	43 unique values 0 missing
D.Dtr05	numeric	66 unique values 0 missing
SpMin3_Bh.m.	numeric	104 unique values 0 missing

Show all 69 features

62 properties

NumberOfInstances

143

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.

MeanAttributeEntropy

Average entropy of the attributes.

MinorityClassSize

Number of instances belonging to the least frequent class.

Quartile1MeansOfNumericAtts

1.58

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

6.46

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

8.24

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

0.1

First quartile of skewness among attributes of the numeric type.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.32

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

AutoCorrelation

0.04

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

2.56

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

Dimensionality

0.48

Number of attributes divided by the number of instances.

MeanSkewnessOfNumericAtts

1.2

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

4.26

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.

MeanStdDevOfNumericAtts

10.64

Mean standard deviation of 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.

MinAttributeEntropy

Minimal entropy among attributes.

Quartile2SkewnessOfNumericAtts

0.65

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

MajorityClassSize

Number of instances belonging to the most frequent class.

MinKurtosisOfNumericAtts

-1.2

Minimum kurtosis among attributes of the numeric type.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.69

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

MaxAttributeEntropy

Maximum entropy among attributes.

MaxKurtosisOfNumericAtts

36.09

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-0.35

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxMeansOfNumericAtts

72.72

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

6.09

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

98.55

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

9.87

Third quartile of means among attributes of the numeric type.

MaxNominalAttDistinctValues

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

MinSkewnessOfNumericAtts

-3.84

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

1.45

Percentage of nominal attributes.

Quartile3MutualInformation

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

MaxSkewnessOfNumericAtts

5.82

Maximum skewness among attributes of the numeric type.

MinStdDevOfNumericAtts

0.02

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

2.44

Third quartile of skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

190.43

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

0.45

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

2.31

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

Show all 62 properties