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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4818

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: CHEMBL4818 (TID: 10554), and it has 67 rows and 119 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.

121 features

pXC50 (target)	numeric	41 unique values 0 missing
molecule_id (row identifier)	nominal	67 unique values 0 missing
ALOGP	numeric	34 unique values 0 missing
ALOGP2	numeric	34 unique values 0 missing
SpMax4_Bh.v.	numeric	50 unique values 0 missing
Mv	numeric	26 unique values 0 missing
ATSC4s	numeric	67 unique values 0 missing
X4A	numeric	14 unique values 0 missing
P_VSA_p_3	numeric	32 unique values 0 missing
P_VSA_v_3	numeric	32 unique values 0 missing
SpMax4_Bh.e.	numeric	47 unique values 0 missing
SpMax4_Bh.i.	numeric	43 unique values 0 missing
SpMin4_Bh.e.	numeric	27 unique values 0 missing
AECC	numeric	51 unique values 0 missing
ATS8p	numeric	66 unique values 0 missing
CSI	numeric	51 unique values 0 missing
D.Dtr06	numeric	49 unique values 0 missing
DECC	numeric	51 unique values 0 missing
ECC	numeric	50 unique values 0 missing
Eig08_EA.ed.	numeric	49 unique values 0 missing
Eig10_AEA.bo.	numeric	41 unique values 0 missing
Eig10_EA.bo.	numeric	40 unique values 0 missing
Eig10_EA.ed.	numeric	42 unique values 0 missing
Eig10_EA.ri.	numeric	46 unique values 0 missing
Eig12_AEA.bo.	numeric	46 unique values 0 missing
Eig12_AEA.ri.	numeric	58 unique values 0 missing
Eig12_EA	numeric	46 unique values 0 missing
Eig12_EA.bo.	numeric	45 unique values 0 missing
Eig14_AEA.bo.	numeric	45 unique values 0 missing
Eig14_AEA.ri.	numeric	58 unique values 0 missing
Eig14_EA	numeric	46 unique values 0 missing
Eig14_EA.bo.	numeric	48 unique values 0 missing
Eig14_EA.ed.	numeric	46 unique values 0 missing
Eig14_EA.ri.	numeric	54 unique values 0 missing
Eig15_EA.bo.	numeric	52 unique values 0 missing
GMTI	numeric	51 unique values 0 missing
HVcpx	numeric	51 unique values 0 missing
ICR	numeric	50 unique values 0 missing
IDE	numeric	51 unique values 0 missing
IDET	numeric	51 unique values 0 missing
IDMT	numeric	51 unique values 0 missing
LPRS	numeric	51 unique values 0 missing
MDDD	numeric	51 unique values 0 missing
MSD	numeric	51 unique values 0 missing
RDCHI	numeric	51 unique values 0 missing
SM03_AEA.ri.	numeric	49 unique values 0 missing
SM05_AEA.ri.	numeric	42 unique values 0 missing
SM06_AEA.dm.	numeric	46 unique values 0 missing
SM08_AEA.dm.	numeric	46 unique values 0 missing
SM09_AEA.ri.	numeric	46 unique values 0 missing
SMTI	numeric	51 unique values 0 missing
SpMax6_Bh.m.	numeric	51 unique values 0 missing
SpMax6_Bh.v.	numeric	58 unique values 0 missing
UNIP	numeric	46 unique values 0 missing
Vindex	numeric	45 unique values 0 missing
Xindex	numeric	48 unique values 0 missing
Xu	numeric	51 unique values 0 missing
Yindex	numeric	48 unique values 0 missing
ATSC7v	numeric	66 unique values 0 missing
JGI9	numeric	12 unique values 0 missing
NaasC	numeric	6 unique values 0 missing
Eig04_EA.ri.	numeric	51 unique values 0 missing
NNRS	numeric	5 unique values 0 missing
RCI	numeric	8 unique values 0 missing
RFD	numeric	8 unique values 0 missing
S3K	numeric	37 unique values 0 missing
AMR	numeric	34 unique values 0 missing
ATS1e	numeric	31 unique values 0 missing
ATS1p	numeric	31 unique values 0 missing
ATS1v	numeric	31 unique values 0 missing
ATS2v	numeric	33 unique values 0 missing
ATS6e	numeric	61 unique values 0 missing
ATS6p	numeric	62 unique values 0 missing
ATS7m	numeric	64 unique values 0 missing
ATS7p	numeric	64 unique values 0 missing
ATS8m	numeric	64 unique values 0 missing
ATS8s	numeric	63 unique values 0 missing
ATS8v	numeric	65 unique values 0 missing
ATSC6i	numeric	66 unique values 0 missing
ATSC6p	numeric	67 unique values 0 missing
BID	numeric	26 unique values 0 missing
CENT	numeric	50 unique values 0 missing
Chi0_AEA.bo.	numeric	29 unique values 0 missing
Chi0_AEA.dm.	numeric	29 unique values 0 missing
Chi0_AEA.ed.	numeric	29 unique values 0 missing
Chi0_AEA.ri.	numeric	29 unique values 0 missing
Chi0_EA	numeric	29 unique values 0 missing
Chi0_EA.bo.	numeric	32 unique values 0 missing
Chi0_EA.ed.	numeric	34 unique values 0 missing
Chi0_EA.ri.	numeric	38 unique values 0 missing
Chi1_AEA.bo.	numeric	33 unique values 0 missing
Chi1_AEA.dm.	numeric	33 unique values 0 missing
Chi1_AEA.ed.	numeric	33 unique values 0 missing
Chi1_AEA.ri.	numeric	33 unique values 0 missing
Chi1_EA	numeric	33 unique values 0 missing
Chi1_EA.bo.	numeric	36 unique values 0 missing
Chi1_EA.ed.	numeric	42 unique values 0 missing
Chi1_EA.ri.	numeric	42 unique values 0 missing
CID	numeric	27 unique values 0 missing
Eig06_EA.ri.	numeric	53 unique values 0 missing
Eig07_AEA.bo.	numeric	43 unique values 0 missing
Eig07_AEA.ri.	numeric	56 unique values 0 missing
Eig07_EA	numeric	42 unique values 0 missing
Eig07_EA.bo.	numeric	45 unique values 0 missing
Eig07_EA.ed.	numeric	49 unique values 0 missing
Eig07_EA.ri.	numeric	55 unique values 0 missing
Eig09_AEA.bo.	numeric	39 unique values 0 missing
Eig09_AEA.ri.	numeric	44 unique values 0 missing
Eig09_EA	numeric	41 unique values 0 missing
Eig09_EA.bo.	numeric	39 unique values 0 missing
Eig09_EA.ri.	numeric	44 unique values 0 missing
Eig10_AEA.dm.	numeric	49 unique values 0 missing
Eig10_AEA.ri.	numeric	44 unique values 0 missing
Eig10_EA	numeric	36 unique values 0 missing
Eig11_AEA.bo.	numeric	39 unique values 0 missing
Eig11_AEA.ri.	numeric	49 unique values 0 missing
Eig11_EA	numeric	32 unique values 0 missing
Eig11_EA.bo.	numeric	42 unique values 0 missing
Eig11_EA.ed.	numeric	44 unique values 0 missing
Eig11_EA.ri.	numeric	50 unique values 0 missing
Eig12_EA.ed.	numeric	38 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

Number of instances (rows) of the dataset.

NumberOfFeatures

121

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

120

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal attributes.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxKurtosisOfNumericAtts

17.51

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-0.95

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3KurtosisOfNumericAtts

2.52

Third quartile of kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

13269

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

12.54

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

99.17

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

-1.88

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.83

Percentage of nominal attributes.

Quartile3SkewnessOfNumericAtts

0.93

Third quartile of skewness among attributes of the numeric type.

MaxSkewnessOfNumericAtts

3.32

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

2.32

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

MaxStdDevOfNumericAtts

9170.96

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

0.02

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

1.01

First quartile of means among attributes of the numeric type.

MeanKurtosisOfNumericAtts

2.11

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

260.06

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.64

First quartile of skewness among attributes of the numeric type.

AutoCorrelation

0.34

Average class difference between consecutive instances.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.29

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

1.81

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2KurtosisOfNumericAtts

1.11

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

0.18

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

3.2

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

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MeanStdDevOfNumericAtts

161.53

Mean standard deviation of attributes of the numeric type.

Quartile2MutualInformation