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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4540

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: CHEMBL4540 (TID: 100600), and it has 42 rows and 189 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.

191 features

pXC50 (target)	numeric	34 unique values 0 missing
molecule_id (row identifier)	nominal	42 unique values 0 missing
GATS6v	numeric	40 unique values 0 missing
Eig01_EA.dm.	numeric	18 unique values 0 missing
SM06_EA.dm.	numeric	30 unique values 0 missing
SM08_EA.dm.	numeric	29 unique values 0 missing
SM10_EA.dm.	numeric	30 unique values 0 missing
SM12_EA.dm.	numeric	30 unique values 0 missing
SM14_EA.dm.	numeric	28 unique values 0 missing
SpDiam_EA.dm.	numeric	18 unique values 0 missing
SpMax_EA.dm.	numeric	18 unique values 0 missing
X4v	numeric	42 unique values 0 missing
X5v	numeric	42 unique values 0 missing
Eig01_AEA.dm.	numeric	27 unique values 0 missing
Eta_sh_x	numeric	14 unique values 0 missing
MAXDN	numeric	41 unique values 0 missing
SpDiam_AEA.dm.	numeric	27 unique values 0 missing
SpMax_AEA.dm.	numeric	27 unique values 0 missing
Eig06_EA.ed.	numeric	38 unique values 0 missing
SM15_AEA.dm.	numeric	38 unique values 0 missing
SM05_EA.ed.	numeric	38 unique values 0 missing
SM07_EA	numeric	38 unique values 0 missing
SM08_AEA.ed.	numeric	39 unique values 0 missing
SM08_EA	numeric	39 unique values 0 missing
SM09_AEA.ed.	numeric	38 unique values 0 missing
SM10_AEA.ed.	numeric	38 unique values 0 missing
TRS	numeric	11 unique values 0 missing
Eig01_AEA.ed.	numeric	28 unique values 0 missing
SpMax_AEA.ed.	numeric	28 unique values 0 missing
SM06_EA.ed.	numeric	37 unique values 0 missing
SM07_EA.ed.	numeric	39 unique values 0 missing
SM08_EA.ed.	numeric	40 unique values 0 missing
SM09_EA.ed.	numeric	39 unique values 0 missing
SM10_EA.ed.	numeric	39 unique values 0 missing
SM11_EA.ed.	numeric	39 unique values 0 missing
SM12_EA.ed.	numeric	39 unique values 0 missing
SM13_EA.ed.	numeric	39 unique values 0 missing
SM14_EA.ed.	numeric	39 unique values 0 missing
SM15_EA.ed.	numeric	39 unique values 0 missing
Eig02_EA.ed.	numeric	37 unique values 0 missing
SM11_AEA.dm.	numeric	37 unique values 0 missing
SpMax4_Bh.p.	numeric	36 unique values 0 missing
Eig02_EA	numeric	36 unique values 0 missing
SM10_AEA.bo.	numeric	36 unique values 0 missing
SM03_EA.ed.	numeric	31 unique values 0 missing
SM07_AEA.ed.	numeric	39 unique values 0 missing
Eig01_EA	numeric	32 unique values 0 missing
Eig01_EA.ed.	numeric	29 unique values 0 missing
SM09_AEA.bo.	numeric	32 unique values 0 missing
SM10_AEA.dm.	numeric	29 unique values 0 missing
SpDiam_EA	numeric	32 unique values 0 missing
SpMax_EA	numeric	32 unique values 0 missing
SpMax_EA.ed.	numeric	29 unique values 0 missing
Eig02_AEA.dm.	numeric	29 unique values 0 missing
MCD	numeric	33 unique values 0 missing
PW3	numeric	28 unique values 0 missing
SM04_EA.dm.	numeric	30 unique values 0 missing
NddssS	numeric	2 unique values 0 missing
P_VSA_s_1	numeric	4 unique values 0 missing
S.110	numeric	2 unique values 0 missing
SddssS	numeric	12 unique values 0 missing
Eig03_EA.bo.	numeric	37 unique values 0 missing
SM13_AEA.ri.	numeric	37 unique values 0 missing
SM04_EA.ed.	numeric	40 unique values 0 missing
SM05_EA	numeric	36 unique values 0 missing
SM06_AEA.ed.	numeric	39 unique values 0 missing
SM06_EA	numeric	39 unique values 0 missing
Eig02_AEA.ed.	numeric	37 unique values 0 missing
SpMax1_Bh.p.	numeric	34 unique values 0 missing
nCIC	numeric	5 unique values 0 missing
Rperim	numeric	18 unique values 0 missing
ATSC2s	numeric	42 unique values 0 missing
Eig06_AEA.ed.	numeric	38 unique values 0 missing
Eig01_AEA.ri.	numeric	32 unique values 0 missing
SpMax_AEA.ri.	numeric	32 unique values 0 missing
SssCH2	numeric	35 unique values 0 missing
nS	numeric	3 unique values 0 missing
P_VSA_i_1	numeric	8 unique values 0 missing
Eig03_AEA.bo.	numeric	38 unique values 0 missing
SM07_EA.bo.	numeric	40 unique values 0 missing
Eig05_EA	numeric	33 unique values 0 missing
SM13_AEA.bo.	numeric	33 unique values 0 missing
SM09_EA.bo.	numeric	40 unique values 0 missing
SM10_EA.bo.	numeric	40 unique values 0 missing
SM11_EA.bo.	numeric	40 unique values 0 missing
SpMax4_Bh.m.	numeric	41 unique values 0 missing
Eig01_AEA.bo.	numeric	31 unique values 0 missing
Eig02_AEA.bo.	numeric	36 unique values 0 missing
SpDiam_AEA.ed.	numeric	37 unique values 0 missing
SpMax_AEA.bo.	numeric	31 unique values 0 missing
Eig11_EA.ed.	numeric	40 unique values 0 missing
SM06_AEA.ri.	numeric	40 unique values 0 missing
SM06_EA.bo.	numeric	40 unique values 0 missing
GATS8i	numeric	38 unique values 0 missing
SM05_EA.bo.	numeric	37 unique values 0 missing
X3Av	numeric	28 unique values 0 missing
JGI6	numeric	15 unique values 0 missing
SpDiam_AEA.ri.	numeric	33 unique values 0 missing
X4Av	numeric	22 unique values 0 missing
SpMax3_Bh.m.	numeric	35 unique values 0 missing
AAC	numeric	38 unique values 0 missing
IC0	numeric	38 unique values 0 missing
Eig04_AEA.ed.	numeric	38 unique values 0 missing
Eig04_EA.ed.	numeric	38 unique values 0 missing
Eig06_EA	numeric	35 unique values 0 missing
SM13_AEA.dm.	numeric	38 unique values 0 missing
SM14_AEA.bo.	numeric	35 unique values 0 missing
ATS3s	numeric	42 unique values 0 missing
Hy	numeric	33 unique values 0 missing
MATS6v	numeric	36 unique values 0 missing
SM03_EA.ri.	numeric	34 unique values 0 missing
SM13_EA	numeric	40 unique values 0 missing
SM14_EA	numeric	39 unique values 0 missing
P_VSA_LogP_4	numeric	23 unique values 0 missing
P_VSA_MR_2	numeric	29 unique values 0 missing
SM03_EA.bo.	numeric	25 unique values 0 missing
SM08_AEA.bo.	numeric	41 unique values 0 missing
X3v	numeric	42 unique values 0 missing
SM09_EA	numeric	39 unique values 0 missing
SM10_EA	numeric	39 unique values 0 missing
SM11_AEA.ed.	numeric	39 unique values 0 missing
SM11_EA	numeric	39 unique values 0 missing
SM12_AEA.ed.	numeric	38 unique values 0 missing
SM12_EA	numeric	38 unique values 0 missing
SM13_AEA.ed.	numeric	38 unique values 0 missing
C.040	numeric	7 unique values 0 missing
GATS6s	numeric	42 unique values 0 missing
GATS6e	numeric	42 unique values 0 missing
SM14_AEA.ed.	numeric	38 unique values 0 missing
SM15_AEA.ed.	numeric	39 unique values 0 missing
SM15_EA	numeric	39 unique values 0 missing
SpDiam_EA.ed.	numeric	34 unique values 0 missing
SpMax2_Bh.p.	numeric	33 unique values 0 missing
AECC	numeric	41 unique values 0 missing
ALOGP	numeric	38 unique values 0 missing
ALOGP2	numeric	38 unique values 0 missing
AMR	numeric	38 unique values 0 missing
AMW	numeric	38 unique values 0 missing
ARR	numeric	31 unique values 0 missing
ATS1e	numeric	38 unique values 0 missing
ATS1i	numeric	37 unique values 0 missing
ATS1m	numeric	38 unique values 0 missing
ATS1p	numeric	36 unique values 0 missing
ATS1s	numeric	39 unique values 0 missing
ATS1v	numeric	36 unique values 0 missing
ATS2e	numeric	37 unique values 0 missing
ATS2i	numeric	38 unique values 0 missing
ATS2m	numeric	36 unique values 0 missing
ATS2p	numeric	38 unique values 0 missing
ATS2s	numeric	41 unique values 0 missing
ATS2v	numeric	38 unique values 0 missing
ATS3e	numeric	36 unique values 0 missing
ATS3i	numeric	37 unique values 0 missing
ATS3m	numeric	41 unique values 0 missing
ATS3p	numeric	40 unique values 0 missing
ATS3v	numeric	40 unique values 0 missing
ATS4e	numeric	38 unique values 0 missing
ATS4i	numeric	42 unique values 0 missing
ATS4m	numeric	41 unique values 0 missing
ATS4p	numeric	42 unique values 0 missing
ATS4s	numeric	42 unique values 0 missing
ATS4v	numeric	39 unique values 0 missing
ATS5e	numeric	42 unique values 0 missing
ATS5i	numeric	42 unique values 0 missing
ATS5m	numeric	39 unique values 0 missing
ATS5p	numeric	41 unique values 0 missing
ATS5s	numeric	42 unique values 0 missing
ATS5v	numeric	41 unique values 0 missing
ATS6e	numeric	42 unique values 0 missing
ATS6i	numeric	40 unique values 0 missing
ATS6m	numeric	42 unique values 0 missing
ATS6p	numeric	42 unique values 0 missing
ATS6s	numeric	41 unique values 0 missing
ATS6v	numeric	41 unique values 0 missing
ATS7e	numeric	42 unique values 0 missing
ATS7i	numeric	38 unique values 0 missing
ATS7m	numeric	42 unique values 0 missing
ATS7p	numeric	41 unique values 0 missing
ATS7s	numeric	41 unique values 0 missing
ATS7v	numeric	41 unique values 0 missing
ATS8e	numeric	41 unique values 0 missing
ATS8i	numeric	40 unique values 0 missing
ATS8m	numeric	41 unique values 0 missing
ATS8p	numeric	40 unique values 0 missing
ATS8s	numeric	42 unique values 0 missing
ATS8v	numeric	42 unique values 0 missing
ATSC1e	numeric	33 unique values 0 missing
ATSC1i	numeric	38 unique values 0 missing
ATSC1m	numeric	38 unique values 0 missing
ATSC1p	numeric	38 unique values 0 missing
ATSC1s	numeric	40 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

Number of instances (rows) of the dataset.

NumberOfFeatures

191

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

190

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal 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.

Quartile2AttributeEntropy

Second quartile (Median) of entropy among attributes.

Dimensionality

4.55

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2KurtosisOfNumericAtts

0.37

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

0.16

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

4.94

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

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MeanStdDevOfNumericAtts

2.37

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

0.09

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-1.26

Minimum kurtosis among attributes of the numeric type.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.61

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

MaxKurtosisOfNumericAtts

26.07

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-1.17

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxMeansOfNumericAtts

127.58

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

1.9

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

99.48

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

10.87

Third quartile of means among attributes of the numeric type.

MaxNominalAttDistinctValues

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

MinSkewnessOfNumericAtts

-4.54

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.52

Percentage of nominal attributes.

Quartile3MutualInformation

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

MaxSkewnessOfNumericAtts

2.25

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.

Quartile3SkewnessOfNumericAtts

0.9

Third quartile of skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

85.76

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

-0.39

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

1.16

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

3.76

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

1.08

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

9.83

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.34

First quartile of skewness among attributes of the numeric type.

AutoCorrelation

0.28

Average class difference between consecutive instances.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.36

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

Show all 62 properties