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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3242

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: CHEMBL3242 (TID: 12209), and it has 949 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	549 unique values 0 missing
molecule_id (row identifier)	nominal	949 unique values 0 missing
FCFP4_1024b492	numeric	2 unique values 0 missing
FCFP4_1024b4	numeric	2 unique values 0 missing
FCFP4_1024b357	numeric	2 unique values 0 missing
FCFP4_1024b63	numeric	2 unique values 0 missing
FCFP4_1024b524	numeric	2 unique values 0 missing
FCFP4_1024b8	numeric	2 unique values 0 missing
FCFP4_1024b107	numeric	2 unique values 0 missing
FCFP4_1024b453	numeric	2 unique values 0 missing
FCFP4_1024b451	numeric	2 unique values 0 missing
FCFP4_1024b698	numeric	2 unique values 0 missing
FCFP4_1024b283	numeric	2 unique values 0 missing
FCFP4_1024b54	numeric	2 unique values 0 missing
FCFP4_1024b48	numeric	2 unique values 0 missing
FCFP4_1024b821	numeric	2 unique values 0 missing
FCFP4_1024b884	numeric	2 unique values 0 missing
FCFP4_1024b45	numeric	2 unique values 0 missing
FCFP4_1024b352	numeric	2 unique values 0 missing
FCFP4_1024b341	numeric	2 unique values 0 missing
FCFP4_1024b286	numeric	2 unique values 0 missing
FCFP4_1024b592	numeric	2 unique values 0 missing
FCFP4_1024b152	numeric	2 unique values 0 missing
FCFP4_1024b652	numeric	2 unique values 0 missing
FCFP4_1024b505	numeric	2 unique values 0 missing
FCFP4_1024b414	numeric	2 unique values 0 missing
FCFP4_1024b36	numeric	2 unique values 0 missing
FCFP4_1024b203	numeric	2 unique values 0 missing
FCFP4_1024b345	numeric	2 unique values 0 missing
FCFP4_1024b557	numeric	2 unique values 0 missing
FCFP4_1024b925	numeric	2 unique values 0 missing
FCFP4_1024b747	numeric	2 unique values 0 missing
FCFP4_1024b651	numeric	2 unique values 0 missing
FCFP4_1024b161	numeric	2 unique values 0 missing
FCFP4_1024b545	numeric	2 unique values 0 missing
FCFP4_1024b823	numeric	2 unique values 0 missing
FCFP4_1024b103	numeric	2 unique values 0 missing
FCFP4_1024b360	numeric	2 unique values 0 missing
FCFP4_1024b889	numeric	2 unique values 0 missing
FCFP4_1024b35	numeric	2 unique values 0 missing
FCFP4_1024b83	numeric	2 unique values 0 missing
FCFP4_1024b678	numeric	2 unique values 0 missing
FCFP4_1024b707	numeric	2 unique values 0 missing
FCFP4_1024b538	numeric	2 unique values 0 missing
FCFP4_1024b108	numeric	2 unique values 0 missing
FCFP4_1024b180	numeric	2 unique values 0 missing
FCFP4_1024b61	numeric	2 unique values 0 missing
FCFP4_1024b173	numeric	2 unique values 0 missing
FCFP4_1024b623	numeric	2 unique values 0 missing
FCFP4_1024b826	numeric	2 unique values 0 missing
FCFP4_1024b164	numeric	2 unique values 0 missing
FCFP4_1024b298	numeric	2 unique values 0 missing
FCFP4_1024b118	numeric	2 unique values 0 missing
FCFP4_1024b908	numeric	2 unique values 0 missing
FCFP4_1024b971	numeric	2 unique values 0 missing
FCFP4_1024b804	numeric	2 unique values 0 missing
FCFP4_1024b955	numeric	2 unique values 0 missing
FCFP4_1024b468	numeric	2 unique values 0 missing
FCFP4_1024b424	numeric	2 unique values 0 missing
FCFP4_1024b300	numeric	2 unique values 0 missing
FCFP4_1024b18	numeric	2 unique values 0 missing
FCFP4_1024b714	numeric	2 unique values 0 missing
FCFP4_1024b355	numeric	2 unique values 0 missing
FCFP4_1024b708	numeric	2 unique values 0 missing
FCFP4_1024b904	numeric	2 unique values 0 missing
FCFP4_1024b128	numeric	2 unique values 0 missing
FCFP4_1024b809	numeric	2 unique values 0 missing
FCFP4_1024b78	numeric	2 unique values 0 missing
FCFP4_1024b474	numeric	2 unique values 0 missing
FCFP4_1024b487	numeric	2 unique values 0 missing
FCFP4_1024b336	numeric	2 unique values 0 missing
FCFP4_1024b2	numeric	2 unique values 0 missing
FCFP4_1024b614	numeric	2 unique values 0 missing
FCFP4_1024b75	numeric	2 unique values 0 missing
FCFP4_1024b888	numeric	2 unique values 0 missing
FCFP4_1024b271	numeric	2 unique values 0 missing
FCFP4_1024b409	numeric	2 unique values 0 missing
FCFP4_1024b429	numeric	2 unique values 0 missing
FCFP4_1024b38	numeric	2 unique values 0 missing
FCFP4_1024b766	numeric	2 unique values 0 missing
FCFP4_1024b485	numeric	2 unique values 0 missing
FCFP4_1024b669	numeric	2 unique values 0 missing
FCFP4_1024b699	numeric	2 unique values 0 missing
FCFP4_1024b506	numeric	2 unique values 0 missing
FCFP4_1024b187	numeric	2 unique values 0 missing
FCFP4_1024b249	numeric	2 unique values 0 missing
FCFP4_1024b553	numeric	2 unique values 0 missing
FCFP4_1024b758	numeric	2 unique values 0 missing
FCFP4_1024b530	numeric	2 unique values 0 missing
FCFP4_1024b321	numeric	2 unique values 0 missing
FCFP4_1024b869	numeric	2 unique values 0 missing
FCFP4_1024b900	numeric	2 unique values 0 missing
FCFP4_1024b281	numeric	2 unique values 0 missing
FCFP4_1024b521	numeric	2 unique values 0 missing
FCFP4_1024b694	numeric	2 unique values 0 missing
FCFP4_1024b985	numeric	2 unique values 0 missing
FCFP4_1024b1	numeric	2 unique values 0 missing
FCFP4_1024b285	numeric	2 unique values 0 missing
FCFP4_1024b457	numeric	2 unique values 0 missing
FCFP4_1024b493	numeric	2 unique values 0 missing
FCFP4_1024b727	numeric	2 unique values 0 missing
FCFP4_1024b10	numeric	2 unique values 0 missing
FCFP4_1024b100	numeric	2 unique values 0 missing
FCFP4_1024b1000	numeric	2 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

949

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.

Quartile2KurtosisOfNumericAtts

9.3

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

Dimensionality

0.11

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

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

Quartile2MeansOfNumericAtts

0.08

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.

MeanSkewnessOfNumericAtts

3.62

Mean skewness among 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.

MeanStdDevOfNumericAtts

0.27

Mean standard deviation of attributes of the numeric type.

Quartile2SkewnessOfNumericAtts

3.07

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

MajorityClassSize

Number of instances belonging to the most frequent class.

MinAttributeEntropy

Minimal entropy among attributes.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.26

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

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-1.95

Minimum kurtosis among attributes of the numeric type.

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

949

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

26.81

Third quartile of kurtosis among attributes of the numeric type.

MaxMeansOfNumericAtts

7.13

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

0.13

Third quartile of means among attributes of the numeric type.

MaxMutualInformation

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

MinSkewnessOfNumericAtts

-10.77

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

0.03

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

5.36

Third quartile of skewness among attributes of the numeric type.

MaxSkewnessOfNumericAtts

30.81

Maximum skewness among attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

3.08

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

0.33

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

MaxStdDevOfNumericAtts

1.28

Maximum standard deviation of attributes of the numeric type.

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.

MeanAttributeEntropy

Average entropy of the attributes.

NumberOfBinaryFeatures

Number of binary attributes.

Quartile1MutualInformation

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

MeanKurtosisOfNumericAtts

27.37

Mean kurtosis among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

2.14

First quartile of skewness among attributes of the numeric type.

MeanMeansOfNumericAtts

0.21

Mean of means among attributes of the numeric type.

Quartile1StdDevOfNumericAtts

0.18

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

AutoCorrelation

0.15

Average class difference between consecutive instances.

MeanMutualInformation

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

Quartile2AttributeEntropy

Second quartile (Median) of entropy among attributes.

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.

Show all 62 properties