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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2954

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: CHEMBL2954 (TID: 11534), and it has 1703 rows and 154 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.

156 features

pXC50 (target)	numeric	666 unique values 0 missing
molecule_id (row identifier)	nominal	1703 unique values 0 missing
FCFP4_1024b164	numeric	2 unique values 0 missing
FCFP4_1024b399	numeric	2 unique values 0 missing
FCFP4_1024b726	numeric	2 unique values 0 missing
FCFP4_1024b408	numeric	2 unique values 0 missing
FCFP4_1024b680	numeric	2 unique values 0 missing
FCFP4_1024b102	numeric	2 unique values 0 missing
FCFP4_1024b413	numeric	2 unique values 0 missing
FCFP4_1024b464	numeric	2 unique values 0 missing
FCFP4_1024b787	numeric	2 unique values 0 missing
FCFP4_1024b26	numeric	2 unique values 0 missing
FCFP4_1024b479	numeric	2 unique values 0 missing
FCFP4_1024b891	numeric	2 unique values 0 missing
FCFP4_1024b553	numeric	2 unique values 0 missing
FCFP4_1024b697	numeric	2 unique values 0 missing
FCFP4_1024b256	numeric	2 unique values 0 missing
FCFP4_1024b600	numeric	2 unique values 0 missing
FCFP4_1024b541	numeric	2 unique values 0 missing
FCFP4_1024b135	numeric	2 unique values 0 missing
FCFP4_1024b603	numeric	2 unique values 0 missing
FCFP4_1024b330	numeric	2 unique values 0 missing
FCFP4_1024b530	numeric	2 unique values 0 missing
FCFP4_1024b107	numeric	2 unique values 0 missing
FCFP4_1024b639	numeric	2 unique values 0 missing
FCFP4_1024b532	numeric	2 unique values 0 missing
FCFP4_1024b301	numeric	2 unique values 0 missing
FCFP4_1024b839	numeric	2 unique values 0 missing
FCFP4_1024b450	numeric	2 unique values 0 missing
FCFP4_1024b475	numeric	2 unique values 0 missing
FCFP4_1024b460	numeric	2 unique values 0 missing
FCFP4_1024b269	numeric	2 unique values 0 missing
FCFP4_1024b799	numeric	2 unique values 0 missing
FCFP4_1024b507	numeric	2 unique values 0 missing
FCFP4_1024b540	numeric	2 unique values 0 missing
FCFP4_1024b820	numeric	2 unique values 0 missing
FCFP4_1024b713	numeric	2 unique values 0 missing
FCFP4_1024b510	numeric	2 unique values 0 missing
FCFP4_1024b156	numeric	2 unique values 0 missing
FCFP4_1024b714	numeric	2 unique values 0 missing
FCFP4_1024b917	numeric	2 unique values 0 missing
FCFP4_1024b141	numeric	2 unique values 0 missing
FCFP4_1024b745	numeric	2 unique values 0 missing
FCFP4_1024b365	numeric	2 unique values 0 missing
FCFP4_1024b651	numeric	2 unique values 0 missing
FCFP4_1024b281	numeric	2 unique values 0 missing
FCFP4_1024b366	numeric	2 unique values 0 missing
FCFP4_1024b61	numeric	2 unique values 0 missing
FCFP4_1024b630	numeric	2 unique values 0 missing
FCFP4_1024b45	numeric	2 unique values 0 missing
FCFP4_1024b33	numeric	2 unique values 0 missing
FCFP4_1024b702	numeric	2 unique values 0 missing
FCFP4_1024b768	numeric	2 unique values 0 missing
FCFP4_1024b78	numeric	2 unique values 0 missing
FCFP4_1024b298	numeric	2 unique values 0 missing
FCFP4_1024b885	numeric	2 unique values 0 missing
FCFP4_1024b855	numeric	2 unique values 0 missing
FCFP4_1024b226	numeric	2 unique values 0 missing
FCFP4_1024b10	numeric	2 unique values 0 missing
FCFP4_1024b879	numeric	2 unique values 0 missing
FCFP4_1024b492	numeric	2 unique values 0 missing
FCFP4_1024b477	numeric	2 unique values 0 missing
FCFP4_1024b1022	numeric	2 unique values 0 missing
FCFP4_1024b960	numeric	2 unique values 0 missing
FCFP4_1024b286	numeric	2 unique values 0 missing
FCFP4_1024b678	numeric	2 unique values 0 missing
FCFP4_1024b512	numeric	2 unique values 0 missing
FCFP4_1024b641	numeric	2 unique values 0 missing
FCFP4_1024b208	numeric	2 unique values 0 missing
FCFP4_1024b37	numeric	2 unique values 0 missing
FCFP4_1024b11	numeric	2 unique values 0 missing
FCFP4_1024b614	numeric	2 unique values 0 missing
FCFP4_1024b120	numeric	2 unique values 0 missing
FCFP4_1024b316	numeric	2 unique values 0 missing
FCFP4_1024b437	numeric	2 unique values 0 missing
FCFP4_1024b73	numeric	2 unique values 0 missing
FCFP4_1024b87	numeric	2 unique values 0 missing
FCFP4_1024b447	numeric	2 unique values 0 missing
FCFP4_1024b653	numeric	2 unique values 0 missing
FCFP4_1024b727	numeric	2 unique values 0 missing
FCFP4_1024b643	numeric	2 unique values 0 missing
FCFP4_1024b374	numeric	2 unique values 0 missing
FCFP4_1024b644	numeric	2 unique values 0 missing
FCFP4_1024b943	numeric	2 unique values 0 missing
FCFP4_1024b323	numeric	2 unique values 0 missing
FCFP4_1024b815	numeric	2 unique values 0 missing
FCFP4_1024b163	numeric	2 unique values 0 missing
FCFP4_1024b31	numeric	2 unique values 0 missing
FCFP4_1024b730	numeric	2 unique values 0 missing
FCFP4_1024b387	numeric	2 unique values 0 missing
FCFP4_1024b12	numeric	2 unique values 0 missing
FCFP4_1024b193	numeric	2 unique values 0 missing
FCFP4_1024b580	numeric	2 unique values 0 missing
FCFP4_1024b410	numeric	2 unique values 0 missing
FCFP4_1024b827	numeric	2 unique values 0 missing
FCFP4_1024b829	numeric	2 unique values 0 missing
FCFP4_1024b766	numeric	2 unique values 0 missing
FCFP4_1024b903	numeric	2 unique values 0 missing
FCFP4_1024b152	numeric	2 unique values 0 missing
FCFP4_1024b935	numeric	2 unique values 0 missing
FCFP4_1024b416	numeric	2 unique values 0 missing
FCFP4_1024b70	numeric	2 unique values 0 missing
FCFP4_1024b985	numeric	2 unique values 0 missing
FCFP4_1024b58	numeric	2 unique values 0 missing
FCFP4_1024b888	numeric	2 unique values 0 missing
FCFP4_1024b220	numeric	2 unique values 0 missing
FCFP4_1024b805	numeric	2 unique values 0 missing
FCFP4_1024b992	numeric	2 unique values 0 missing
FCFP4_1024b667	numeric	2 unique values 0 missing
FCFP4_1024b283	numeric	2 unique values 0 missing
FCFP4_1024b632	numeric	2 unique values 0 missing
FCFP4_1024b537	numeric	2 unique values 0 missing
FCFP4_1024b297	numeric	2 unique values 0 missing
FCFP4_1024b453	numeric	2 unique values 0 missing
FCFP4_1024b825	numeric	2 unique values 0 missing
FCFP4_1024b742	numeric	2 unique values 0 missing
FCFP4_1024b689	numeric	2 unique values 0 missing
FCFP4_1024b562	numeric	2 unique values 0 missing
FCFP4_1024b105	numeric	2 unique values 0 missing
FCFP4_1024b71	numeric	2 unique values 0 missing
FCFP4_1024b148	numeric	2 unique values 0 missing
FCFP4_1024b54	numeric	2 unique values 0 missing
FCFP4_1024b292	numeric	2 unique values 0 missing
FCFP4_1024b199	numeric	2 unique values 0 missing
FCFP4_1024b861	numeric	2 unique values 0 missing
FCFP4_1024b622	numeric	2 unique values 0 missing
FCFP4_1024b424	numeric	2 unique values 0 missing
FCFP4_1024b104	numeric	2 unique values 0 missing
FCFP4_1024b264	numeric	2 unique values 0 missing
FCFP4_1024b435	numeric	2 unique values 0 missing
FCFP4_1024b56	numeric	2 unique values 0 missing
FCFP4_1024b957	numeric	2 unique values 0 missing
FCFP4_1024b217	numeric	2 unique values 0 missing
FCFP4_1024b341	numeric	2 unique values 0 missing
FCFP4_1024b711	numeric	2 unique values 0 missing
FCFP4_1024b268	numeric	2 unique values 0 missing
FCFP4_1024b650	numeric	2 unique values 0 missing
FCFP4_1024b391	numeric	2 unique values 0 missing
FCFP4_1024b939	numeric	2 unique values 0 missing
FCFP4_1024b206	numeric	2 unique values 0 missing
FCFP4_1024b138	numeric	2 unique values 0 missing
FCFP4_1024b159	numeric	2 unique values 0 missing
FCFP4_1024b404	numeric	2 unique values 0 missing
FCFP4_1024b153	numeric	2 unique values 0 missing
FCFP4_1024b544	numeric	2 unique values 0 missing
FCFP4_1024b205	numeric	2 unique values 0 missing
FCFP4_1024b659	numeric	2 unique values 0 missing
FCFP4_1024b1018	numeric	2 unique values 0 missing
FCFP4_1024b556	numeric	2 unique values 0 missing
FCFP4_1024b454	numeric	2 unique values 0 missing
FCFP4_1024b1	numeric	1 unique values 0 missing
FCFP4_1024b100	numeric	2 unique values 0 missing
FCFP4_1024b1000	numeric	2 unique values 0 missing
FCFP4_1024b1001	numeric	2 unique values 0 missing
FCFP4_1024b1002	numeric	2 unique values 0 missing
FCFP4_1024b1003	numeric	2 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

1703

Number of instances (rows) of the dataset.

NumberOfFeatures

156

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

155

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal attributes.

MeanStdDevOfNumericAtts

0.27

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

3.73

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

MajorityClassSize

Number of instances belonging to the most frequent class.

MinKurtosisOfNumericAtts

-1.99

Minimum kurtosis among attributes of the numeric type.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.24

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

564.33

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

26.96

Third quartile of kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

6.66

Maximum of means among attributes of the numeric type.

MinNominalAttDistinctValues

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

PercentageOfNumericFeatures

99.36

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

0.17

Third quartile of means among attributes of the numeric type.

MaxMutualInformation

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

MinSkewnessOfNumericAtts

-1.13

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.64

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

5.38

Third quartile of skewness among attributes of the numeric type.

MaxSkewnessOfNumericAtts

23.78

Maximum skewness among attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

1.18

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

0.37

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

MaxStdDevOfNumericAtts

1.23

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

0.03

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

28.21

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

0.16

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

1.78

First quartile of skewness among attributes of the numeric type.

MeanMutualInformation

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

Quartile1StdDevOfNumericAtts

0.17

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

AutoCorrelation

0.01

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

11.96

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

Dimensionality

0.09

Number of attributes divided by the number of instances.

MeanSkewnessOfNumericAtts

4.24

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

0.06

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