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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1250368

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: CHEMBL1250368 (TID: 103501), and it has 31 rows and 117 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.

119 features

pXC50 (target)	numeric	17 unique values 0 missing
molecule_id (row identifier)	nominal	31 unique values 0 missing
P_VSA_MR_2	numeric	11 unique values 0 missing
GATS5p	numeric	30 unique values 0 missing
GATS5v	numeric	30 unique values 0 missing
MATS5p	numeric	28 unique values 0 missing
SpMax5_Bh.m.	numeric	29 unique values 0 missing
nArOH	numeric	3 unique values 0 missing
NsOH	numeric	4 unique values 0 missing
O.057	numeric	3 unique values 0 missing
SsOH	numeric	24 unique values 0 missing
ATS8i	numeric	30 unique values 0 missing
ATSC8v	numeric	31 unique values 0 missing
MATS4v	numeric	31 unique values 0 missing
ATS6v	numeric	30 unique values 0 missing
ATS7p	numeric	31 unique values 0 missing
ATS7v	numeric	31 unique values 0 missing
ATS8e	numeric	31 unique values 0 missing
ATSC8p	numeric	31 unique values 0 missing
Chi0_EA.ed.	numeric	27 unique values 0 missing
Chi1_EA.ed.	numeric	28 unique values 0 missing
Eig08_AEA.ri.	numeric	27 unique values 0 missing
Eig08_EA	numeric	22 unique values 0 missing
Eig08_EA.ri.	numeric	24 unique values 0 missing
SM02_AEA.dm.	numeric	22 unique values 0 missing
Eta_sh_y	numeric	30 unique values 0 missing
Eig06_EA.bo.	numeric	25 unique values 0 missing
GGI9	numeric	21 unique values 0 missing
MATS5v	numeric	28 unique values 0 missing
SpMax3_Bh.p.	numeric	23 unique values 0 missing
SpMax3_Bh.v.	numeric	26 unique values 0 missing
AMR	numeric	30 unique values 0 missing
ATS1p	numeric	30 unique values 0 missing
ATS1v	numeric	30 unique values 0 missing
ATS5p	numeric	30 unique values 0 missing
ATS6p	numeric	31 unique values 0 missing
ATS8p	numeric	30 unique values 0 missing
ATS8v	numeric	31 unique values 0 missing
ATSC7p	numeric	31 unique values 0 missing
ATSC7v	numeric	31 unique values 0 missing
ATSC8i	numeric	30 unique values 0 missing
ATSC8m	numeric	31 unique values 0 missing
Eta_alpha	numeric	30 unique values 0 missing
Psi_i_0	numeric	30 unique values 0 missing
P_VSA_e_2	numeric	29 unique values 0 missing
S2K	numeric	28 unique values 0 missing
S3K	numeric	30 unique values 0 missing
Se	numeric	30 unique values 0 missing
Sp	numeric	30 unique values 0 missing
SpMax8_Bh.i.	numeric	24 unique values 0 missing
SpMin8_Bh.e.	numeric	24 unique values 0 missing
SpMin8_Bh.m.	numeric	30 unique values 0 missing
SpMin8_Bh.p.	numeric	26 unique values 0 missing
SpMin8_Bh.s.	numeric	11 unique values 0 missing
SpMin8_Bh.v.	numeric	27 unique values 0 missing
Sv	numeric	30 unique values 0 missing
VvdwMG	numeric	30 unique values 0 missing
VvdwZAZ	numeric	30 unique values 0 missing
Vx	numeric	30 unique values 0 missing
X0v	numeric	30 unique values 0 missing
X1Kup	numeric	31 unique values 0 missing
X1sol	numeric	26 unique values 0 missing
X1v	numeric	31 unique values 0 missing
X2v	numeric	31 unique values 0 missing
CATS2D_06_LL	numeric	10 unique values 0 missing
Eig08_AEA.bo.	numeric	23 unique values 0 missing
Eig08_EA.bo.	numeric	26 unique values 0 missing
Eig08_EA.ed.	numeric	24 unique values 0 missing
Eig13_EA	numeric	21 unique values 0 missing
Eig15_EA.ri.	numeric	29 unique values 0 missing
IC5	numeric	27 unique values 0 missing
PHI	numeric	29 unique values 0 missing
P_VSA_m_2	numeric	30 unique values 0 missing
S1K	numeric	28 unique values 0 missing
SM03_AEA.ri.	numeric	24 unique values 0 missing
SM07_AEA.dm.	numeric	21 unique values 0 missing
Eig07_AEA.bo.	numeric	25 unique values 0 missing
Eig07_EA.bo.	numeric	25 unique values 0 missing
Eig12_EA	numeric	25 unique values 0 missing
Eig12_EA.bo.	numeric	26 unique values 0 missing
Eig13_AEA.ri.	numeric	30 unique values 0 missing
Eig13_EA.ed.	numeric	21 unique values 0 missing
P_VSA_e_5	numeric	11 unique values 0 missing
P_VSA_m_3	numeric	13 unique values 0 missing
SAdon	numeric	8 unique values 0 missing
SM06_AEA.dm.	numeric	25 unique values 0 missing
SM08_AEA.ri.	numeric	21 unique values 0 missing
GATS1i	numeric	30 unique values 0 missing
ATS2p	numeric	30 unique values 0 missing
ATS2v	numeric	30 unique values 0 missing
ATSC7i	numeric	30 unique values 0 missing
ISIZ	numeric	16 unique values 0 missing
nAT	numeric	16 unique values 0 missing
nBT	numeric	17 unique values 0 missing
nC	numeric	10 unique values 0 missing
Si	numeric	30 unique values 0 missing
SpMax8_Bh.e.	numeric	26 unique values 0 missing
SpMax8_Bh.m.	numeric	27 unique values 0 missing
SpMax8_Bh.p.	numeric	25 unique values 0 missing
SpMax8_Bh.v.	numeric	25 unique values 0 missing
SpMin8_Bh.i.	numeric	19 unique values 0 missing
ATS7m	numeric	28 unique values 0 missing
HDcpx	numeric	22 unique values 0 missing
SpMax7_Bh.m.	numeric	26 unique values 0 missing
XMOD	numeric	31 unique values 0 missing
CENT	numeric	26 unique values 0 missing
Eig11_AEA.bo.	numeric	22 unique values 0 missing
GATS3i	numeric	29 unique values 0 missing
SpMin3_Bh.p.	numeric	30 unique values 0 missing
SpMin3_Bh.i.	numeric	25 unique values 0 missing
AAC	numeric	29 unique values 0 missing
AECC	numeric	26 unique values 0 missing
ALOGP	numeric	29 unique values 0 missing
ALOGP2	numeric	30 unique values 0 missing
AMW	numeric	30 unique values 0 missing
ARR	numeric	17 unique values 0 missing
ATS1e	numeric	30 unique values 0 missing
ATS1i	numeric	29 unique values 0 missing
ATS1m	numeric	29 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

Number of instances (rows) of the dataset.

NumberOfFeatures

119

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

118

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal attributes.

MaxSkewnessOfNumericAtts

2.65

Maximum skewness among attributes of the numeric type.

MinStdDevOfNumericAtts

0.03

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

0.78

Third quartile of skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

303

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

-0.3

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

1.88

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

0.95

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

0.78

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

22.98

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.33

First quartile of skewness among attributes of the numeric type.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.27

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

AutoCorrelation

-0.47

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

0.3

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

Dimensionality

3.84

Number of attributes divided by the number of instances.

MeanSkewnessOfNumericAtts

0.22

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

3.22

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

6.9

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

0.28

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-1.32

Minimum kurtosis among attributes of the numeric type.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.54

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

MaxKurtosisOfNumericAtts

9.09

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-1.85

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxMeansOfNumericAtts

604.65

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

1.48

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

99.16

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

8.63

Third quartile of means among attributes of the numeric type.

MaxNominalAttDistinctValues

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

MinSkewnessOfNumericAtts

-1.65

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.84

Percentage of nominal attributes.

Quartile3MutualInformation

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

Show all 62 properties