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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4653

deactivated ARFF Publicly available Visibility: public Uploaded 14-07-2016 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: CHEMBL4653 (TID: 11119), and it has 192 rows and 102 features (not including molecule IDs and class feature: molecule_id and pXC50). The features represent FCFP 1024-bit Molecular Fingerprints which were generated from SMILES strings. Feature selection was applied to this dataset. The fingerprints were obtained using the Pipeline Pilot program, Dassault Systèmes BIOVIA. Generating Fingerprints do not usually require missing value imputation as all bits are generated.

104 features

pXC50 (target)	numeric	160 unique values 0 missing
molecule_id (row identifier)	nominal	192 unique values 0 missing
FCFP4_1024b780	numeric	2 unique values 0 missing
FCFP4_1024b908	numeric	2 unique values 0 missing
FCFP4_1024b1003	numeric	2 unique values 0 missing
FCFP4_1024b531	numeric	2 unique values 0 missing
FCFP4_1024b589	numeric	2 unique values 0 missing
FCFP4_1024b676	numeric	2 unique values 0 missing
FCFP4_1024b913	numeric	2 unique values 0 missing
FCFP4_1024b460	numeric	2 unique values 0 missing
FCFP4_1024b163	numeric	2 unique values 0 missing
FCFP4_1024b603	numeric	2 unique values 0 missing
FCFP4_1024b20	numeric	2 unique values 0 missing
FCFP4_1024b489	numeric	2 unique values 0 missing
FCFP4_1024b519	numeric	2 unique values 0 missing
FCFP4_1024b644	numeric	2 unique values 0 missing
FCFP4_1024b429	numeric	2 unique values 0 missing
FCFP4_1024b525	numeric	2 unique values 0 missing
FCFP4_1024b622	numeric	2 unique values 0 missing
FCFP4_1024b10	numeric	2 unique values 0 missing
FCFP4_1024b847	numeric	2 unique values 0 missing
FCFP4_1024b375	numeric	2 unique values 0 missing
FCFP4_1024b446	numeric	2 unique values 0 missing
FCFP4_1024b937	numeric	2 unique values 0 missing
FCFP4_1024b380	numeric	2 unique values 0 missing
FCFP4_1024b492	numeric	2 unique values 0 missing
FCFP4_1024b859	numeric	2 unique values 0 missing
FCFP4_1024b37	numeric	2 unique values 0 missing
FCFP4_1024b593	numeric	2 unique values 0 missing
FCFP4_1024b123	numeric	2 unique values 0 missing
FCFP4_1024b684	numeric	2 unique values 0 missing
FCFP4_1024b811	numeric	2 unique values 0 missing
FCFP4_1024b958	numeric	2 unique values 0 missing
FCFP4_1024b892	numeric	2 unique values 0 missing
FCFP4_1024b32	numeric	2 unique values 0 missing
FCFP4_1024b754	numeric	2 unique values 0 missing
FCFP4_1024b615	numeric	2 unique values 0 missing
FCFP4_1024b414	numeric	2 unique values 0 missing
FCFP4_1024b269	numeric	2 unique values 0 missing
FCFP4_1024b184	numeric	2 unique values 0 missing
FCFP4_1024b497	numeric	2 unique values 0 missing
FCFP4_1024b642	numeric	2 unique values 0 missing
FCFP4_1024b669	numeric	2 unique values 0 missing
FCFP4_1024b875	numeric	2 unique values 0 missing
FCFP4_1024b820	numeric	2 unique values 0 missing
FCFP4_1024b634	numeric	2 unique values 0 missing
FCFP4_1024b131	numeric	2 unique values 0 missing
FCFP4_1024b862	numeric	2 unique values 0 missing
FCFP4_1024b693	numeric	2 unique values 0 missing
FCFP4_1024b640	numeric	2 unique values 0 missing
FCFP4_1024b412	numeric	2 unique values 0 missing
FCFP4_1024b69	numeric	2 unique values 0 missing
FCFP4_1024b632	numeric	2 unique values 0 missing
FCFP4_1024b437	numeric	2 unique values 0 missing
FCFP4_1024b170	numeric	2 unique values 0 missing
FCFP4_1024b36	numeric	2 unique values 0 missing
FCFP4_1024b653	numeric	2 unique values 0 missing
FCFP4_1024b433	numeric	2 unique values 0 missing
FCFP4_1024b54	numeric	2 unique values 0 missing
FCFP4_1024b87	numeric	2 unique values 0 missing
FCFP4_1024b482	numeric	2 unique values 0 missing
FCFP4_1024b983	numeric	2 unique values 0 missing
FCFP4_1024b374	numeric	2 unique values 0 missing
FCFP4_1024b599	numeric	2 unique values 0 missing
FCFP4_1024b1	numeric	1 unique values 0 missing
FCFP4_1024b100	numeric	1 unique values 0 missing
FCFP4_1024b1000	numeric	1 unique values 0 missing
FCFP4_1024b1001	numeric	1 unique values 0 missing
FCFP4_1024b1002	numeric	1 unique values 0 missing
FCFP4_1024b1004	numeric	2 unique values 0 missing
FCFP4_1024b1005	numeric	1 unique values 0 missing
FCFP4_1024b1006	numeric	1 unique values 0 missing
FCFP4_1024b1007	numeric	2 unique values 0 missing
FCFP4_1024b1008	numeric	1 unique values 0 missing
FCFP4_1024b1009	numeric	2 unique values 0 missing
FCFP4_1024b101	numeric	1 unique values 0 missing
FCFP4_1024b1010	numeric	2 unique values 0 missing
FCFP4_1024b1011	numeric	1 unique values 0 missing
FCFP4_1024b1012	numeric	1 unique values 0 missing
FCFP4_1024b1013	numeric	1 unique values 0 missing
FCFP4_1024b1014	numeric	2 unique values 0 missing
FCFP4_1024b1015	numeric	1 unique values 0 missing
FCFP4_1024b1016	numeric	1 unique values 0 missing
FCFP4_1024b1017	numeric	1 unique values 0 missing
FCFP4_1024b1018	numeric	2 unique values 0 missing
FCFP4_1024b1019	numeric	2 unique values 0 missing
FCFP4_1024b102	numeric	1 unique values 0 missing
FCFP4_1024b1020	numeric	1 unique values 0 missing
FCFP4_1024b1021	numeric	1 unique values 0 missing
FCFP4_1024b1022	numeric	1 unique values 0 missing
FCFP4_1024b1023	numeric	1 unique values 0 missing
FCFP4_1024b1024	numeric	1 unique values 0 missing
FCFP4_1024b103	numeric	2 unique values 0 missing
FCFP4_1024b104	numeric	1 unique values 0 missing
FCFP4_1024b105	numeric	1 unique values 0 missing
FCFP4_1024b106	numeric	2 unique values 0 missing
FCFP4_1024b107	numeric	2 unique values 0 missing
FCFP4_1024b108	numeric	2 unique values 0 missing
FCFP4_1024b109	numeric	1 unique values 0 missing
FCFP4_1024b11	numeric	2 unique values 0 missing
FCFP4_1024b110	numeric	2 unique values 0 missing
FCFP4_1024b111	numeric	1 unique values 0 missing
FCFP4_1024b112	numeric	1 unique values 0 missing
FCFP4_1024b113	numeric	1 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

192

Number of instances (rows) of the dataset.

NumberOfFeatures

104

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

103

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal attributes.

MeanStdDevOfNumericAtts

0.25

Mean standard deviation of attributes of the numeric type.

Quartile2MutualInformation

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

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MinAttributeEntropy

Minimal entropy among attributes.

Quartile2SkewnessOfNumericAtts

2.48

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

MajorityClassSize

Number of instances belonging to the most frequent class.

MinKurtosisOfNumericAtts

-2.01

Minimum kurtosis among attributes of the numeric type.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.28

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinMeansOfNumericAtts

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxKurtosisOfNumericAtts

192

Maximum kurtosis among attributes of the numeric type.

MinMutualInformation

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

PercentageOfMissingValues

Percentage of missing values.

Quartile3KurtosisOfNumericAtts

9.06

Third quartile of kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

7.5

Maximum of means among attributes of the numeric type.

MinNominalAttDistinctValues

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

PercentageOfNumericFeatures

99.04

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

0.3

Third quartile of means among attributes of the numeric type.

MaxMutualInformation

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

MinSkewnessOfNumericAtts

-2.44

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.96

Percentage of nominal 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.

MinStdDevOfNumericAtts

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

3.31

Third quartile of skewness among attributes of the numeric type.

MaxSkewnessOfNumericAtts

13.86

Maximum skewness among attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

-0.98

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

0.39

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

MaxStdDevOfNumericAtts

1.41

Maximum 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

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

22.9

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

0.26

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

0.45

First quartile of skewness among attributes of the numeric type.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

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

AutoCorrelation

0.14

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

4.2

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

Dimensionality

0.54

Number of attributes divided by the number of instances.

MeanSkewnessOfNumericAtts

2.93

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

0.09

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.

Show all 62 properties