Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2046267

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2046267

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: CHEMBL2046267 (TID: 104568), and it has 29 rows and 614 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.

616 features

pXC50 (target)numeric27 unique values
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molecule_id (row identifier)nominal29 unique values
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FCFP4_1024b238numeric1 unique values
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FCFP4_1024b469numeric1 unique values
0 missing
FCFP4_1024b239numeric1 unique values
0 missing
FCFP4_1024b47numeric1 unique values
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FCFP4_1024b24numeric1 unique values
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FCFP4_1024b470numeric1 unique values
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FCFP4_1024b249numeric1 unique values
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FCFP4_1024b48numeric1 unique values
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FCFP4_1024b480numeric1 unique values
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FCFP4_1024b250numeric1 unique values
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FCFP4_1024b251numeric1 unique values
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FCFP4_1024b252numeric1 unique values
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FCFP4_1024b483numeric1 unique values
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FCFP4_1024b253numeric1 unique values
0 missing
FCFP4_1024b484numeric1 unique values
0 missing
FCFP4_1024b254numeric1 unique values
0 missing
FCFP4_1024b485numeric1 unique values
0 missing
FCFP4_1024b255numeric1 unique values
0 missing
FCFP4_1024b486numeric1 unique values
0 missing
FCFP4_1024b256numeric1 unique values
0 missing
FCFP4_1024b487numeric1 unique values
0 missing
FCFP4_1024b257numeric1 unique values
0 missing
FCFP4_1024b488numeric1 unique values
0 missing
FCFP4_1024b258numeric1 unique values
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FCFP4_1024b489numeric1 unique values
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FCFP4_1024b259numeric1 unique values
0 missing
FCFP4_1024b49numeric1 unique values
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FCFP4_1024b26numeric1 unique values
0 missing
FCFP4_1024b490numeric1 unique values
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FCFP4_1024b260numeric1 unique values
0 missing
FCFP4_1024b491numeric1 unique values
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FCFP4_1024b261numeric1 unique values
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FCFP4_1024b492numeric1 unique values
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FCFP4_1024b262numeric1 unique values
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FCFP4_1024b493numeric1 unique values
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FCFP4_1024b263numeric1 unique values
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FCFP4_1024b494numeric1 unique values
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FCFP4_1024b264numeric1 unique values
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FCFP4_1024b495numeric1 unique values
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FCFP4_1024b265numeric1 unique values
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FCFP4_1024b267numeric1 unique values
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FCFP4_1024b498numeric1 unique values
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FCFP4_1024b268numeric1 unique values
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FCFP4_1024b499numeric1 unique values
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FCFP4_1024b269numeric1 unique values
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FCFP4_1024b5numeric1 unique values
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FCFP4_1024b27numeric1 unique values
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FCFP4_1024b270numeric1 unique values
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FCFP4_1024b500numeric1 unique values
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FCFP4_1024b271numeric1 unique values
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FCFP4_1024b501numeric1 unique values
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FCFP4_1024b272numeric1 unique values
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FCFP4_1024b502numeric1 unique values
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FCFP4_1024b273numeric1 unique values
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FCFP4_1024b503numeric1 unique values
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FCFP4_1024b274numeric1 unique values
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FCFP4_1024b504numeric1 unique values
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FCFP4_1024b275numeric1 unique values
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FCFP4_1024b505numeric1 unique values
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FCFP4_1024b276numeric1 unique values
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FCFP4_1024b506numeric1 unique values
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FCFP4_1024b277numeric1 unique values
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FCFP4_1024b507numeric1 unique values
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FCFP4_1024b278numeric1 unique values
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FCFP4_1024b508numeric1 unique values
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FCFP4_1024b279numeric1 unique values
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FCFP4_1024b28numeric1 unique values
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FCFP4_1024b281numeric1 unique values
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FCFP4_1024b511numeric1 unique values
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FCFP4_1024b282numeric1 unique values
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FCFP4_1024b512numeric1 unique values
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FCFP4_1024b283numeric1 unique values
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FCFP4_1024b513numeric1 unique values
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FCFP4_1024b284numeric1 unique values
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FCFP4_1024b514numeric1 unique values
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FCFP4_1024b285numeric1 unique values
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FCFP4_1024b515numeric1 unique values
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FCFP4_1024b286numeric1 unique values
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FCFP4_1024b516numeric1 unique values
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FCFP4_1024b287numeric1 unique values
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FCFP4_1024b517numeric1 unique values
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FCFP4_1024b288numeric1 unique values
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FCFP4_1024b518numeric1 unique values
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FCFP4_1024b289numeric1 unique values
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FCFP4_1024b519numeric1 unique values
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FCFP4_1024b29numeric1 unique values
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FCFP4_1024b52numeric1 unique values
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FCFP4_1024b290numeric1 unique values
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FCFP4_1024b520numeric1 unique values
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FCFP4_1024b291numeric1 unique values
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FCFP4_1024b521numeric1 unique values
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FCFP4_1024b292numeric1 unique values
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FCFP4_1024b522numeric1 unique values
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FCFP4_1024b293numeric1 unique values
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FCFP4_1024b523numeric1 unique values
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FCFP4_1024b294numeric1 unique values
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FCFP4_1024b524numeric1 unique values
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FCFP4_1024b295numeric2 unique values
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FCFP4_1024b525numeric1 unique values
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FCFP4_1024b296numeric1 unique values
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FCFP4_1024b297numeric1 unique values
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FCFP4_1024b527numeric1 unique values
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FCFP4_1024b298numeric1 unique values
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FCFP4_1024b528numeric1 unique values
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FCFP4_1024b299numeric1 unique values
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FCFP4_1024b529numeric1 unique values
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FCFP4_1024b3numeric1 unique values
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FCFP4_1024b53numeric1 unique values
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FCFP4_1024b30numeric1 unique values
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FCFP4_1024b530numeric1 unique values
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FCFP4_1024b300numeric1 unique values
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FCFP4_1024b531numeric1 unique values
0 missing
FCFP4_1024b301numeric1 unique values
0 missing
FCFP4_1024b532numeric1 unique values
0 missing
FCFP4_1024b302numeric1 unique values
0 missing
FCFP4_1024b533numeric1 unique values
0 missing
FCFP4_1024b303numeric1 unique values
0 missing
FCFP4_1024b534numeric1 unique values
0 missing
FCFP4_1024b304numeric1 unique values
0 missing
FCFP4_1024b535numeric1 unique values
0 missing
FCFP4_1024b305numeric1 unique values
0 missing
FCFP4_1024b536numeric1 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
29
Number of instances (rows) of the dataset.
NumberOfFeatures
616
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
615
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
MaxSkewnessOfNumericAtts
3.59
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
2.75
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
0.5
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-1.64
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
0
Third quartile of 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
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
2.29
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
0.05
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-1.6
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.65
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
0.9
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
21.24
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
0.47
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
0
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.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
0.01
Mean standard deviation of attributes of the numeric type.
Quartile2MutualInformation
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinAttributeEntropy
Minimal entropy among attributes.
Quartile2SkewnessOfNumericAtts
0.69
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-2.01
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
11.7
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
4.97
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
5.96
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
99.84
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
0
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-2.75
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.16
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2046267
1 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2046267
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2046267
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2046267
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2046267
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2046267
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2046267
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2046267
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2046267
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2046267
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2046267
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2046267
0 runs - estimation_procedure: 50 times Clustering
Define a new task