Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2094250

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2094250

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: CHEMBL2094250 (TID: 104722), and it has 948 rows and 205 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.

207 features

pXC50 (target)numeric403 unique values
0 missing
molecule_id (row identifier)nominal948 unique values
0 missing
FCFP4_1024b970numeric2 unique values
0 missing
FCFP4_1024b645numeric2 unique values
0 missing
FCFP4_1024b209numeric2 unique values
0 missing
FCFP4_1024b595numeric2 unique values
0 missing
FCFP4_1024b395numeric2 unique values
0 missing
FCFP4_1024b357numeric2 unique values
0 missing
FCFP4_1024b394numeric2 unique values
0 missing
FCFP4_1024b553numeric2 unique values
0 missing
FCFP4_1024b787numeric2 unique values
0 missing
FCFP4_1024b603numeric2 unique values
0 missing
FCFP4_1024b516numeric2 unique values
0 missing
FCFP4_1024b692numeric2 unique values
0 missing
FCFP4_1024b298numeric2 unique values
0 missing
FCFP4_1024b992numeric2 unique values
0 missing
FCFP4_1024b229numeric2 unique values
0 missing
FCFP4_1024b873numeric2 unique values
0 missing
FCFP4_1024b57numeric2 unique values
0 missing
FCFP4_1024b587numeric2 unique values
0 missing
FCFP4_1024b235numeric2 unique values
0 missing
FCFP4_1024b296numeric2 unique values
0 missing
FCFP4_1024b329numeric2 unique values
0 missing
FCFP4_1024b506numeric2 unique values
0 missing
FCFP4_1024b519numeric2 unique values
0 missing
FCFP4_1024b611numeric2 unique values
0 missing
FCFP4_1024b393numeric2 unique values
0 missing
FCFP4_1024b824numeric2 unique values
0 missing
FCFP4_1024b668numeric2 unique values
0 missing
FCFP4_1024b905numeric2 unique values
0 missing
FCFP4_1024b153numeric2 unique values
0 missing
FCFP4_1024b616numeric2 unique values
0 missing
FCFP4_1024b943numeric2 unique values
0 missing
FCFP4_1024b20numeric2 unique values
0 missing
FCFP4_1024b4numeric2 unique values
0 missing
FCFP4_1024b569numeric2 unique values
0 missing
FCFP4_1024b937numeric2 unique values
0 missing
FCFP4_1024b376numeric2 unique values
0 missing
FCFP4_1024b33numeric2 unique values
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FCFP4_1024b283numeric2 unique values
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FCFP4_1024b45numeric2 unique values
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FCFP4_1024b713numeric2 unique values
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FCFP4_1024b1003numeric2 unique values
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FCFP4_1024b507numeric2 unique values
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FCFP4_1024b868numeric2 unique values
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FCFP4_1024b524numeric2 unique values
0 missing
FCFP4_1024b714numeric2 unique values
0 missing
FCFP4_1024b61numeric2 unique values
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FCFP4_1024b265numeric2 unique values
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FCFP4_1024b56numeric2 unique values
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FCFP4_1024b632numeric2 unique values
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FCFP4_1024b263numeric2 unique values
0 missing
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0 missing
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0 missing
FCFP4_1024b653numeric2 unique values
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FCFP4_1024b514numeric2 unique values
0 missing
FCFP4_1024b781numeric2 unique values
0 missing
FCFP4_1024b589numeric2 unique values
0 missing
FCFP4_1024b42numeric2 unique values
0 missing
FCFP4_1024b54numeric2 unique values
0 missing
FCFP4_1024b453numeric2 unique values
0 missing
FCFP4_1024b199numeric2 unique values
0 missing
FCFP4_1024b717numeric2 unique values
0 missing
FCFP4_1024b809numeric2 unique values
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FCFP4_1024b375numeric2 unique values
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FCFP4_1024b351numeric2 unique values
0 missing
FCFP4_1024b185numeric2 unique values
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FCFP4_1024b319numeric2 unique values
0 missing
FCFP4_1024b659numeric2 unique values
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FCFP4_1024b731numeric2 unique values
0 missing
FCFP4_1024b752numeric2 unique values
0 missing
FCFP4_1024b353numeric2 unique values
0 missing
FCFP4_1024b478numeric2 unique values
0 missing
FCFP4_1024b237numeric2 unique values
0 missing
FCFP4_1024b635numeric2 unique values
0 missing
FCFP4_1024b134numeric2 unique values
0 missing
FCFP4_1024b31numeric2 unique values
0 missing
FCFP4_1024b657numeric2 unique values
0 missing
FCFP4_1024b106numeric2 unique values
0 missing
FCFP4_1024b497numeric2 unique values
0 missing
FCFP4_1024b348numeric2 unique values
0 missing
FCFP4_1024b420numeric2 unique values
0 missing
FCFP4_1024b409numeric2 unique values
0 missing
FCFP4_1024b532numeric2 unique values
0 missing
FCFP4_1024b8numeric2 unique values
0 missing
FCFP4_1024b248numeric2 unique values
0 missing
FCFP4_1024b725numeric2 unique values
0 missing
FCFP4_1024b574numeric2 unique values
0 missing
FCFP4_1024b360numeric2 unique values
0 missing
FCFP4_1024b401numeric2 unique values
0 missing
FCFP4_1024b541numeric2 unique values
0 missing
FCFP4_1024b378numeric2 unique values
0 missing
FCFP4_1024b728numeric2 unique values
0 missing
FCFP4_1024b32numeric2 unique values
0 missing
FCFP4_1024b483numeric2 unique values
0 missing
FCFP4_1024b582numeric2 unique values
0 missing
FCFP4_1024b588numeric2 unique values
0 missing
FCFP4_1024b847numeric2 unique values
0 missing
FCFP4_1024b900numeric2 unique values
0 missing
FCFP4_1024b1006numeric2 unique values
0 missing
FCFP4_1024b967numeric2 unique values
0 missing
FCFP4_1024b365numeric2 unique values
0 missing
FCFP4_1024b429numeric2 unique values
0 missing
FCFP4_1024b983numeric2 unique values
0 missing
FCFP4_1024b815numeric2 unique values
0 missing
FCFP4_1024b765numeric2 unique values
0 missing
FCFP4_1024b396numeric2 unique values
0 missing
FCFP4_1024b661numeric2 unique values
0 missing
FCFP4_1024b872numeric2 unique values
0 missing
FCFP4_1024b867numeric2 unique values
0 missing
FCFP4_1024b859numeric2 unique values
0 missing
FCFP4_1024b1012numeric2 unique values
0 missing
FCFP4_1024b685numeric2 unique values
0 missing
FCFP4_1024b521numeric2 unique values
0 missing
FCFP4_1024b294numeric2 unique values
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FCFP4_1024b1020numeric2 unique values
0 missing
FCFP4_1024b18numeric2 unique values
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FCFP4_1024b819numeric2 unique values
0 missing
FCFP4_1024b78numeric2 unique values
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FCFP4_1024b948numeric2 unique values
0 missing
FCFP4_1024b754numeric2 unique values
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FCFP4_1024b821numeric2 unique values
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FCFP4_1024b407numeric2 unique values
0 missing
FCFP4_1024b255numeric2 unique values
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FCFP4_1024b858numeric2 unique values
0 missing
FCFP4_1024b139numeric2 unique values
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FCFP4_1024b379numeric2 unique values
0 missing
FCFP4_1024b455numeric2 unique values
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FCFP4_1024b23numeric2 unique values
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FCFP4_1024b28numeric2 unique values
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FCFP4_1024b884numeric2 unique values
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FCFP4_1024b678numeric2 unique values
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FCFP4_1024b893numeric2 unique values
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FCFP4_1024b12numeric2 unique values
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FCFP4_1024b810numeric2 unique values
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FCFP4_1024b100numeric2 unique values
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FCFP4_1024b688numeric2 unique values
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FCFP4_1024b291numeric2 unique values
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FCFP4_1024b187numeric2 unique values
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FCFP4_1024b652numeric2 unique values
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FCFP4_1024b122numeric2 unique values
0 missing
FCFP4_1024b504numeric2 unique values
0 missing
FCFP4_1024b898numeric2 unique values
0 missing
FCFP4_1024b492numeric2 unique values
0 missing
FCFP4_1024b760numeric2 unique values
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FCFP4_1024b107numeric2 unique values
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FCFP4_1024b495numeric2 unique values
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FCFP4_1024b330numeric2 unique values
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FCFP4_1024b908numeric2 unique values
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FCFP4_1024b555numeric2 unique values
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FCFP4_1024b419numeric2 unique values
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FCFP4_1024b5numeric2 unique values
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FCFP4_1024b690numeric2 unique values
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FCFP4_1024b222numeric2 unique values
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FCFP4_1024b323numeric2 unique values
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FCFP4_1024b823numeric2 unique values
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FCFP4_1024b618numeric2 unique values
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FCFP4_1024b141numeric2 unique values
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FCFP4_1024b163numeric2 unique values
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FCFP4_1024b643numeric2 unique values
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FCFP4_1024b923numeric2 unique values
0 missing
FCFP4_1024b537numeric2 unique values
0 missing
FCFP4_1024b614numeric2 unique values
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FCFP4_1024b959numeric2 unique values
0 missing
FCFP4_1024b747numeric2 unique values
0 missing
FCFP4_1024b783numeric2 unique values
0 missing
FCFP4_1024b622numeric2 unique values
0 missing
FCFP4_1024b192numeric2 unique values
0 missing
FCFP4_1024b275numeric2 unique values
0 missing
FCFP4_1024b941numeric2 unique values
0 missing
FCFP4_1024b769numeric2 unique values
0 missing
FCFP4_1024b840numeric2 unique values
0 missing
FCFP4_1024b617numeric2 unique values
0 missing
FCFP4_1024b1numeric1 unique values
0 missing
FCFP4_1024b10numeric2 unique values
0 missing
FCFP4_1024b1000numeric2 unique values
0 missing
FCFP4_1024b1001numeric2 unique values
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FCFP4_1024b1002numeric2 unique values
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FCFP4_1024b1004numeric2 unique values
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FCFP4_1024b1005numeric2 unique values
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FCFP4_1024b1007numeric2 unique values
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FCFP4_1024b1008numeric2 unique values
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FCFP4_1024b1009numeric2 unique values
0 missing
FCFP4_1024b101numeric2 unique values
0 missing
FCFP4_1024b1010numeric2 unique values
0 missing
FCFP4_1024b1011numeric2 unique values
0 missing
FCFP4_1024b1013numeric2 unique values
0 missing
FCFP4_1024b1014numeric1 unique values
0 missing
FCFP4_1024b1015numeric1 unique values
0 missing
FCFP4_1024b1016numeric1 unique values
0 missing
FCFP4_1024b1017numeric1 unique values
0 missing
FCFP4_1024b1019numeric2 unique values
0 missing
FCFP4_1024b102numeric2 unique values
0 missing
FCFP4_1024b1021numeric2 unique values
0 missing
FCFP4_1024b1022numeric2 unique values
0 missing
FCFP4_1024b1023numeric2 unique values
0 missing
FCFP4_1024b1024numeric1 unique values
0 missing
FCFP4_1024b103numeric2 unique values
0 missing
FCFP4_1024b104numeric2 unique values
0 missing
FCFP4_1024b105numeric2 unique values
0 missing
FCFP4_1024b108numeric2 unique values
0 missing
FCFP4_1024b109numeric2 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
948
Number of instances (rows) of the dataset.
NumberOfFeatures
207
Number of attributes (columns) of the dataset.
NumberOfClasses
0
Number of distinct values of the target attribute (if it is nominal).
NumberOfMissingValues
0
Number of missing values in the dataset.
NumberOfInstancesWithMissingValues
0
Number of instances with at least one value missing.
NumberOfNumericFeatures
206
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
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
51.55
Mean kurtosis among attributes of the numeric type.
NumberOfBinaryFeatures
0
Number of binary attributes.
Quartile1MutualInformation
First quartile of mutual information between the nominal attributes and the target attribute.
MeanMeansOfNumericAtts
0.2
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
1.62
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
-0.3
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
6.04
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
0.22
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
4.42
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.
MeanStdDevOfNumericAtts
0.28
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
2.8
Second quartile (Median) of skewness among attributes of the numeric type.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinKurtosisOfNumericAtts
-2
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.28
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MaxKurtosisOfNumericAtts
948
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
0
Minimum of means among attributes of the numeric type.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
MaxMeansOfNumericAtts
7.83
Maximum of means among attributes of the numeric type.
MinMutualInformation
Minimal mutual information between the nominal attributes and the target attribute.
PercentageOfMissingValues
0
Percentage of missing values.
Quartile3KurtosisOfNumericAtts
23.05
Third quartile of kurtosis 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
99.52
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
0.18
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-3.67
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.48
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
30.79
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
5
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
1.43
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
0.8
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
0.38
Third quartile of standard deviation of attributes of the numeric type.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2094250
1 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2094250
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2094250
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2094250
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2094250
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2094250
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2094250
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2094250
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2094250
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2094250
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2094250
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2094250
0 runs - estimation_procedure: 50 times Clustering
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