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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5626

deactivated ARFF Publicly available Visibility: public Uploaded 16-07-2016 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: CHEMBL5626 (TID: 101483), and it has 50 rows and 116 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.

118 features

pXC50 (target)	numeric	45 unique values 0 missing
molecule_id (row identifier)	nominal	50 unique values 0 missing
SpMin3_Bh.m.	numeric	26 unique values 0 missing
SpMin2_Bh.s.	numeric	23 unique values 0 missing
SsNH2	numeric	46 unique values 0 missing
SpMin1_Bh.p.	numeric	15 unique values 0 missing
SpMin1_Bh.v.	numeric	14 unique values 0 missing
SpMin3_Bh.s.	numeric	24 unique values 0 missing
SpMin4_Bh.s.	numeric	36 unique values 0 missing
SpMin3_Bh.e.	numeric	28 unique values 0 missing
SpMin3_Bh.v.	numeric	27 unique values 0 missing
X5Av	numeric	12 unique values 0 missing
ATSC1e	numeric	37 unique values 0 missing
CATS2D_07_DL	numeric	14 unique values 0 missing
Eta_F_A	numeric	49 unique values 0 missing
GATS3v	numeric	45 unique values 0 missing
Hy	numeric	28 unique values 0 missing
MATS1m	numeric	19 unique values 0 missing
PCR	numeric	30 unique values 0 missing
SdssC	numeric	49 unique values 0 missing
X3Av	numeric	23 unique values 0 missing
X4Av	numeric	16 unique values 0 missing
ATS3s	numeric	43 unique values 0 missing
ATS4i	numeric	44 unique values 0 missing
ATS7m	numeric	45 unique values 0 missing
ATS8m	numeric	48 unique values 0 missing
ATS8p	numeric	48 unique values 0 missing
ATS8v	numeric	44 unique values 0 missing
ATSC4m	numeric	49 unique values 0 missing
ATSC8i	numeric	49 unique values 0 missing
CENT	numeric	36 unique values 0 missing
Chi1_AEA.bo.	numeric	36 unique values 0 missing
Chi1_AEA.dm.	numeric	36 unique values 0 missing
Chi1_AEA.ed.	numeric	36 unique values 0 missing
Chi1_AEA.ri.	numeric	36 unique values 0 missing
Chi1_EA	numeric	36 unique values 0 missing
Chi1_EA.bo.	numeric	45 unique values 0 missing
Chi1_EA.ed.	numeric	36 unique values 0 missing
Chi1_EA.ri.	numeric	41 unique values 0 missing
Eig04_EA.ri.	numeric	21 unique values 0 missing
Eig10_AEA.ri.	numeric	26 unique values 0 missing
Eig10_EA	numeric	25 unique values 0 missing
Eig11_AEA.ri.	numeric	37 unique values 0 missing
Eig11_EA	numeric	26 unique values 0 missing
Eig11_EA.ri.	numeric	37 unique values 0 missing
Eig12_AEA.ed.	numeric	29 unique values 0 missing
Eig12_AEA.ri.	numeric	40 unique values 0 missing
Eig12_EA	numeric	32 unique values 0 missing
Eig12_EA.ed.	numeric	33 unique values 0 missing
Eig12_EA.ri.	numeric	37 unique values 0 missing
Eig13_AEA.bo.	numeric	23 unique values 0 missing
Eig13_AEA.ed.	numeric	31 unique values 0 missing
Eig13_AEA.ri.	numeric	35 unique values 0 missing
Eig13_EA	numeric	31 unique values 0 missing
Eig13_EA.bo.	numeric	22 unique values 0 missing
Eig13_EA.ed.	numeric	30 unique values 0 missing
Eig13_EA.ri.	numeric	32 unique values 0 missing
Eig14_AEA.bo.	numeric	30 unique values 0 missing
Eig14_EA.bo.	numeric	29 unique values 0 missing
Eig15_AEA.ed.	numeric	22 unique values 0 missing
Eig15_EA	numeric	22 unique values 0 missing
Eig15_EA.ed.	numeric	24 unique values 0 missing
Eta_F	numeric	49 unique values 0 missing
GGI8	numeric	28 unique values 0 missing
IDM	numeric	33 unique values 0 missing
MDDD	numeric	36 unique values 0 missing
MPC07	numeric	31 unique values 0 missing
Psi_e_0	numeric	48 unique values 0 missing
Psi_e_1	numeric	47 unique values 0 missing
RDSQ	numeric	36 unique values 0 missing
SdO	numeric	49 unique values 0 missing
SM04_AEA.dm.	numeric	25 unique values 0 missing
SM05_AEA.dm.	numeric	26 unique values 0 missing
SM06_AEA.dm.	numeric	32 unique values 0 missing
SM07_AEA.dm.	numeric	31 unique values 0 missing
SM07_AEA.ri.	numeric	33 unique values 0 missing
SM08_AEA.ri.	numeric	30 unique values 0 missing
SM09_AEA.dm.	numeric	22 unique values 0 missing
SM10_AEA.ri.	numeric	24 unique values 0 missing
SpAD_AEA.bo.	numeric	45 unique values 0 missing
SpAD_EA.bo.	numeric	45 unique values 0 missing
SpMax6_Bh.e.	numeric	32 unique values 0 missing
SpMax7_Bh.e.	numeric	23 unique values 0 missing
SpMax7_Bh.i.	numeric	28 unique values 0 missing
SpMax7_Bh.m.	numeric	37 unique values 0 missing
SpMax8_Bh.p.	numeric	39 unique values 0 missing
SpMaxA_AEA.ed.	numeric	23 unique values 0 missing
SpMaxA_EA.ed.	numeric	23 unique values 0 missing
SpMin6_Bh.m.	numeric	37 unique values 0 missing
SpMin6_Bh.s.	numeric	29 unique values 0 missing
SpMin7_Bh.e.	numeric	36 unique values 0 missing
SpMin7_Bh.i.	numeric	25 unique values 0 missing
SpMin7_Bh.p.	numeric	32 unique values 0 missing
SpMin7_Bh.v.	numeric	31 unique values 0 missing
SpMin8_Bh.s.	numeric	25 unique values 0 missing
VAR	numeric	24 unique values 0 missing
X2	numeric	36 unique values 0 missing
X2sol	numeric	36 unique values 0 missing
X2v	numeric	49 unique values 0 missing
X4	numeric	36 unique values 0 missing
X4sol	numeric	36 unique values 0 missing
SpMAD_EA.ri.	numeric	28 unique values 0 missing
SpMin3_Bh.i.	numeric	25 unique values 0 missing
ATSC1s	numeric	48 unique values 0 missing
GATS2m	numeric	35 unique values 0 missing
GATS3p	numeric	40 unique values 0 missing
SaaCH	numeric	47 unique values 0 missing
CATS2D_06_AL	numeric	13 unique values 0 missing
DELS	numeric	49 unique values 0 missing
Eig04_AEA.ed.	numeric	17 unique values 0 missing
Eig04_AEA.ri.	numeric	22 unique values 0 missing
Eig04_EA.ed.	numeric	21 unique values 0 missing
Eig09_AEA.ed.	numeric	20 unique values 0 missing
Eig09_AEA.ri.	numeric	20 unique values 0 missing
Eig09_EA	numeric	20 unique values 0 missing
Eig09_EA.ed.	numeric	22 unique values 0 missing
Eig11_EA.ed.	numeric	30 unique values 0 missing
GGI10	numeric	33 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

Number of instances (rows) of the dataset.

NumberOfFeatures

118

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

117

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal attributes.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxKurtosisOfNumericAtts

1.63

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-5.05

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3KurtosisOfNumericAtts

-1.53

Third quartile of kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

13576.04

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.

Quartile3MeansOfNumericAtts

9.83

Third quartile of means 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

99.15

Percentage of numeric 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.

MinSkewnessOfNumericAtts

-1.54

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.85

Percentage of nominal attributes.

Quartile3SkewnessOfNumericAtts

0.42

Third quartile of skewness among attributes of the numeric type.

MaxSkewnessOfNumericAtts

1.07

Maximum skewness among attributes of the numeric type.

MinStdDevOfNumericAtts

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3StdDevOfNumericAtts

2.57

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

MaxStdDevOfNumericAtts

9459.81

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

-1.8

First quartile of kurtosis 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.

MinorityClassSize

Number of instances belonging to the least frequent class.

Quartile1MeansOfNumericAtts

1.75

First quartile of means among attributes of the numeric type.

MeanKurtosisOfNumericAtts

-1.56

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

137.74

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

0.22

First quartile of skewness among attributes of the numeric type.

AutoCorrelation

0.47

Average class difference between consecutive instances.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.11

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

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.

Quartile2AttributeEntropy

Second quartile (Median) of entropy among attributes.

Dimensionality

2.36

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2KurtosisOfNumericAtts

-1.75

Second quartile (Median) of kurtosis 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

0.27

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

3.62

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

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MeanStdDevOfNumericAtts

88.23

Mean standard deviation of attributes of the numeric type.

Quartile2MutualInformation