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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1795186

deactivated ARFF Publicly available Visibility: public Uploaded 15-07-2016 by unknown
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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: CHEMBL1795186 (TID: 104266), and it has 64 rows and 179 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.

181 features

pXC50 (target)	numeric	46 unique values 0 missing
molecule_id (row identifier)	nominal	64 unique values 0 missing
CATS2D_08_AL	numeric	12 unique values 0 missing
Eig05_AEA.bo.	numeric	36 unique values 0 missing
Eig07_AEA.ri.	numeric	47 unique values 0 missing
Eig07_EA.ri.	numeric	49 unique values 0 missing
GGI4	numeric	47 unique values 0 missing
MPC04	numeric	32 unique values 0 missing
MPC05	numeric	32 unique values 0 missing
MPC06	numeric	34 unique values 0 missing
MPC07	numeric	36 unique values 0 missing
MPC08	numeric	40 unique values 0 missing
MPC09	numeric	41 unique values 0 missing
MPC10	numeric	41 unique values 0 missing
MWC07	numeric	46 unique values 0 missing
MWC08	numeric	46 unique values 0 missing
MWC09	numeric	46 unique values 0 missing
MWC10	numeric	47 unique values 0 missing
Pol	numeric	27 unique values 0 missing
TPC	numeric	41 unique values 0 missing
TWC	numeric	44 unique values 0 missing
X5	numeric	48 unique values 0 missing
Eig08_EA.ri.	numeric	46 unique values 0 missing
MPC03	numeric	30 unique values 0 missing
MWC05	numeric	47 unique values 0 missing
MWC06	numeric	46 unique values 0 missing
SpMaxA_AEA.ed.	numeric	35 unique values 0 missing
SRW08	numeric	47 unique values 0 missing
ATS1s	numeric	50 unique values 0 missing
CATS2D_05_AA	numeric	6 unique values 0 missing
Eta_C	numeric	61 unique values 0 missing
ATS4v	numeric	60 unique values 0 missing
ATS5p	numeric	59 unique values 0 missing
ATS5v	numeric	58 unique values 0 missing
ATS6e	numeric	56 unique values 0 missing
ATS6i	numeric	56 unique values 0 missing
ATS6p	numeric	55 unique values 0 missing
ATS7e	numeric	59 unique values 0 missing
ATSC5i	numeric	59 unique values 0 missing
AMR	numeric	55 unique values 0 missing
ATS5m	numeric	57 unique values 0 missing
SpMaxA_AEA.dm.	numeric	31 unique values 0 missing
GATS4m	numeric	58 unique values 0 missing
SpAD_EA.dm.	numeric	22 unique values 0 missing
X4A	numeric	20 unique values 0 missing
ATS3v	numeric	55 unique values 0 missing
ATS6v	numeric	58 unique values 0 missing
ATS7i	numeric	59 unique values 0 missing
ATS7p	numeric	58 unique values 0 missing
ATS7v	numeric	60 unique values 0 missing
ATS8p	numeric	56 unique values 0 missing
ATSC1i	numeric	48 unique values 0 missing
ATSC2i	numeric	49 unique values 0 missing
ATSC6i	numeric	57 unique values 0 missing
ATSC8i	numeric	60 unique values 0 missing
Chi0_EA.ri.	numeric	57 unique values 0 missing
Chi1_EA.bo.	numeric	49 unique values 0 missing
Chi1_EA.ri.	numeric	59 unique values 0 missing
Dz	numeric	39 unique values 0 missing
Eig13_AEA.dm.	numeric	55 unique values 0 missing
Eig14_AEA.dm.	numeric	47 unique values 0 missing
Eig15_AEA.dm.	numeric	46 unique values 0 missing
Eig15_EA.ri.	numeric	44 unique values 0 missing
Eta_epsi	numeric	49 unique values 0 missing
GGI7	numeric	40 unique values 0 missing
Psi_e_0	numeric	60 unique values 0 missing
SM02_EA.ed.	numeric	42 unique values 0 missing
SpAD_AEA.dm.	numeric	58 unique values 0 missing
SpAD_AEA.ri.	numeric	60 unique values 0 missing
X1MulPer	numeric	60 unique values 0 missing
X1Per	numeric	60 unique values 0 missing
Eig04_AEA.dm.	numeric	57 unique values 0 missing
SM02_EA.dm.	numeric	22 unique values 0 missing
SpMaxA_EA.ed.	numeric	43 unique values 0 missing
SRW10	numeric	47 unique values 0 missing
ATS1e	numeric	51 unique values 0 missing
ATS1i	numeric	51 unique values 0 missing
ATS1v	numeric	52 unique values 0 missing
ATS2v	numeric	51 unique values 0 missing
ATS6m	numeric	58 unique values 0 missing
ATS8m	numeric	60 unique values 0 missing
ATS8v	numeric	58 unique values 0 missing
BBI	numeric	23 unique values 0 missing
BID	numeric	24 unique values 0 missing
CENT	numeric	47 unique values 0 missing
Chi0_AEA.bo.	numeric	43 unique values 0 missing
Chi0_AEA.dm.	numeric	43 unique values 0 missing
Chi0_AEA.ed.	numeric	43 unique values 0 missing
Chi0_AEA.ri.	numeric	43 unique values 0 missing
Chi0_EA	numeric	43 unique values 0 missing
Chi0_EA.bo.	numeric	46 unique values 0 missing
Chi0_EA.ed.	numeric	48 unique values 0 missing
Chi1_AEA.bo.	numeric	46 unique values 0 missing
Chi1_AEA.dm.	numeric	46 unique values 0 missing
Chi1_AEA.ed.	numeric	46 unique values 0 missing
Chi1_AEA.ri.	numeric	46 unique values 0 missing
Chi1_EA	numeric	46 unique values 0 missing
Chi1_EA.ed.	numeric	48 unique values 0 missing
CID	numeric	40 unique values 0 missing
Eig05_AEA.dm.	numeric	40 unique values 0 missing
Eig05_AEA.ed.	numeric	37 unique values 0 missing
Eig05_AEA.ri.	numeric	41 unique values 0 missing
Eig05_EA	numeric	34 unique values 0 missing
Eig05_EA.ed.	numeric	41 unique values 0 missing
Eig05_EA.ri.	numeric	42 unique values 0 missing
Eig08_AEA.ri.	numeric	46 unique values 0 missing
Eig08_EA	numeric	36 unique values 0 missing
Eig11_AEA.ri.	numeric	46 unique values 0 missing
Eig11_EA	numeric	43 unique values 0 missing
Eig11_EA.ri.	numeric	48 unique values 0 missing
Eig12_AEA.dm.	numeric	50 unique values 0 missing
Eig13_AEA.bo.	numeric	33 unique values 0 missing
Eig13_AEA.ed.	numeric	38 unique values 0 missing
Eig13_AEA.ri.	numeric	45 unique values 0 missing
Eig13_EA	numeric	36 unique values 0 missing
Eig13_EA.bo.	numeric	44 unique values 0 missing
Eig13_EA.ed.	numeric	39 unique values 0 missing
Eig13_EA.ri.	numeric	45 unique values 0 missing
Eig14_AEA.ed.	numeric	36 unique values 0 missing
Eig14_EA	numeric	36 unique values 0 missing
Eig14_EA.bo.	numeric	40 unique values 0 missing
Eig14_EA.ri.	numeric	44 unique values 0 missing
Eig15_AEA.ed.	numeric	27 unique values 0 missing
Eig15_AEA.ri.	numeric	39 unique values 0 missing
Eig15_EA	numeric	34 unique values 0 missing
Eig15_EA.bo.	numeric	45 unique values 0 missing
Eig15_EA.ed.	numeric	38 unique values 0 missing
Eta_alpha	numeric	41 unique values 0 missing
Eta_betaS	numeric	31 unique values 0 missing
GATS1e	numeric	47 unique values 0 missing
GMTI	numeric	48 unique values 0 missing
HDcpx	numeric	41 unique values 0 missing
IDDM	numeric	39 unique values 0 missing
IDET	numeric	48 unique values 0 missing
IDM	numeric	46 unique values 0 missing
IDMT	numeric	48 unique values 0 missing
IVDM	numeric	31 unique values 0 missing
LPRS	numeric	48 unique values 0 missing
MPC01	numeric	19 unique values 0 missing
MPC02	numeric	23 unique values 0 missing
MW	numeric	49 unique values 0 missing
MWC01	numeric	19 unique values 0 missing
MWC02	numeric	27 unique values 0 missing
MWC03	numeric	37 unique values 0 missing
MWC04	numeric	44 unique values 0 missing
nBO	numeric	19 unique values 0 missing
nC	numeric	14 unique values 0 missing
nSK	numeric	15 unique values 0 missing
ON0	numeric	29 unique values 0 missing
ON1	numeric	40 unique values 0 missing
Psi_e_1	numeric	60 unique values 0 missing
Psi_i_0	numeric	53 unique values 0 missing
Psi_i_1	numeric	56 unique values 0 missing
RDSQ	numeric	48 unique values 0 missing
S0K	numeric	36 unique values 0 missing
SM02_AEA.dm.	numeric	36 unique values 0 missing
SM02_AEA.ed.	numeric	37 unique values 0 missing
SM02_EA	numeric	23 unique values 0 missing
SM03_AEA.ed.	numeric	41 unique values 0 missing
SM05_AEA.dm.	numeric	43 unique values 0 missing
SM07_AEA.dm.	numeric	36 unique values 0 missing
SM08_AEA.dm.	numeric	36 unique values 0 missing
SM08_AEA.ri.	numeric	39 unique values 0 missing
SM09_AEA.dm.	numeric	34 unique values 0 missing
SM10_AEA.ri.	numeric	38 unique values 0 missing
SM13_AEA.bo.	numeric	34 unique values 0 missing
SM14_AEA.dm.	numeric	41 unique values 0 missing
SMTI	numeric	48 unique values 0 missing
SNar	numeric	28 unique values 0 missing
SpAD_AEA.bo.	numeric	50 unique values 0 missing
SpAD_AEA.ed.	numeric	48 unique values 0 missing
SpAD_EA	numeric	48 unique values 0 missing
SpAD_EA.ed.	numeric	47 unique values 0 missing
SpAD_EA.ri.	numeric	60 unique values 0 missing
SpMaxA_AEA.bo.	numeric	29 unique values 0 missing
SpMaxA_AEA.ri.	numeric	32 unique values 0 missing
SpMaxA_EA	numeric	31 unique values 0 missing
SpMaxA_EA.bo.	numeric	29 unique values 0 missing
SpMaxA_EA.ri.	numeric	34 unique values 0 missing
SRW02	numeric	19 unique values 0 missing
SRW04	numeric	30 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

Number of instances (rows) of the dataset.

NumberOfFeatures

181

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

180

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal attributes.

Quartile1MutualInformation

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

PercentageOfBinaryFeatures

Percentage of binary attributes.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

PercentageOfMissingValues

Percentage of missing values.

PercentageOfNumericFeatures

99.45

Percentage of numeric attributes.

PercentageOfSymbolicFeatures

0.55

Percentage of nominal attributes.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile1KurtosisOfNumericAtts

-0.77

First quartile of kurtosis among attributes of the numeric type.

Quartile1MeansOfNumericAtts

1.3

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.

Quartile1SkewnessOfNumericAtts

-0.13

First quartile of skewness among attributes of the numeric type.

Quartile1StdDevOfNumericAtts

0.21

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

Quartile2AttributeEntropy

Second quartile (Median) of entropy among attributes.

Quartile2KurtosisOfNumericAtts

-0.5

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

Quartile2MeansOfNumericAtts

4.17

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

Quartile2MutualInformation

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

Quartile2SkewnessOfNumericAtts

0.18

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

Quartile2StdDevOfNumericAtts

0.51

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

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

Quartile3KurtosisOfNumericAtts

0.13

Third quartile of kurtosis among attributes of the numeric type.

Quartile3MeansOfNumericAtts

12.35

Third quartile of means among attributes of the numeric type.

Quartile3MutualInformation

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

Quartile3SkewnessOfNumericAtts

0.42

Third quartile of skewness among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

1.93

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

AutoCorrelation

0.52

Average class difference between consecutive instances.

MeanMeansOfNumericAtts

185.25

Mean of means among attributes of the numeric type.

ClassEntropy

Entropy of the target attribute values.

Dimensionality

2.83

Number of attributes divided by the number of instances.

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.

MajorityClassSize

Number of instances belonging to the most frequent class.

MaxAttributeEntropy

Maximum entropy among attributes.

MaxKurtosisOfNumericAtts

3.49

Maximum kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

13978.86

Maximum of means among attributes of the numeric type.

MaxMutualInformation

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

MaxNominalAttDistinctValues

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

MaxSkewnessOfNumericAtts

1.82

Maximum skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

5965.62

Maximum standard deviation of attributes of the numeric type.

MeanAttributeEntropy

Average entropy of the attributes.

MeanKurtosisOfNumericAtts

-0.21

Mean kurtosis among attributes of the numeric type.

NumberOfBinaryFeatures

Number of binary attributes.

MeanMutualInformation

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

MeanNoiseToSignalRatio

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

MeanNominalAttDistinctValues

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

MeanSkewnessOfNumericAtts

0.14

Mean skewness among attributes of the numeric type.

MeanStdDevOfNumericAtts

72.9

Mean standard deviation of attributes of the numeric type.

MinAttributeEntropy

Minimal entropy among attributes.

MinKurtosisOfNumericAtts

-1.16