Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL258

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL258

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: CHEMBL258 (TID: 10140), and it has 2615 rows and 358 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.

360 features

pXC50 (target)numeric642 unique values
0 missing
molecule_id (row identifier)nominal2615 unique values
0 missing
FCFP4_1024b22numeric2 unique values
0 missing
FCFP4_1024b460numeric2 unique values
0 missing
FCFP4_1024b220numeric2 unique values
0 missing
FCFP4_1024b635numeric2 unique values
0 missing
FCFP4_1024b221numeric2 unique values
0 missing
FCFP4_1024b619numeric2 unique values
0 missing
FCFP4_1024b222numeric2 unique values
0 missing
FCFP4_1024b351numeric2 unique values
0 missing
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0 missing
FCFP4_1024b54numeric2 unique values
0 missing
FCFP4_1024b224numeric2 unique values
0 missing
FCFP4_1024b644numeric2 unique values
0 missing
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0 missing
FCFP4_1024b37numeric2 unique values
0 missing
FCFP4_1024b226numeric2 unique values
0 missing
FCFP4_1024b760numeric2 unique values
0 missing
FCFP4_1024b227numeric2 unique values
0 missing
FCFP4_1024b521numeric2 unique values
0 missing
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0 missing
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0 missing
FCFP4_1024b229numeric2 unique values
0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
FCFP4_1024b234numeric2 unique values
0 missing
FCFP4_1024b900numeric2 unique values
0 missing
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0 missing
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0 missing
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0 missing
FCFP4_1024b10numeric2 unique values
0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
FCFP4_1024b26numeric2 unique values
0 missing
FCFP4_1024b434numeric2 unique values
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0 missing
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0 missing
FCFP4_1024b261numeric1 unique values
0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
FCFP4_1024b308numeric2 unique values
0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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FCFP4_1024b1numeric2 unique values
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FCFP4_1024b1006numeric2 unique values
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FCFP4_1024b1009numeric2 unique values
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FCFP4_1024b101numeric2 unique values
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FCFP4_1024b1010numeric2 unique values
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FCFP4_1024b1011numeric2 unique values
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0 missing
FCFP4_1024b1015numeric2 unique values
0 missing
FCFP4_1024b1016numeric2 unique values
0 missing
FCFP4_1024b1017numeric1 unique values
0 missing
FCFP4_1024b1018numeric2 unique values
0 missing
FCFP4_1024b1019numeric2 unique values
0 missing
FCFP4_1024b102numeric2 unique values
0 missing
FCFP4_1024b1022numeric2 unique values
0 missing
FCFP4_1024b1024numeric2 unique values
0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
FCFP4_1024b130numeric2 unique values
0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
FCFP4_1024b147numeric1 unique values
0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
FCFP4_1024b189numeric2 unique values
0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
FCFP4_1024b2numeric2 unique values
0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing
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0 missing

62 properties

2615
Number of instances (rows) of the dataset.
360
Number of attributes (columns) of the dataset.
0
Number of distinct values of the target attribute (if it is nominal).
0
Number of missing values in the dataset.
0
Number of instances with at least one value missing.
359
Number of numeric attributes.
1
Number of nominal attributes.
99.72
Percentage of numeric attributes.
0.06
Third quartile of means among attributes of the numeric type.
Maximum mutual information between the nominal attributes and the target attribute.
The minimal number of distinct values among attributes of the nominal type.
0.28
Percentage of nominal attributes.
Third quartile of mutual information between the nominal attributes and the target attribute.
The maximum number of distinct values among attributes of the nominal type.
-22.82
Minimum skewness among attributes of the numeric type.
First quartile of entropy among attributes.
13.1
Third quartile of skewness among attributes of the numeric type.
51.14
Maximum skewness among attributes of the numeric type.
0
Minimum standard deviation of attributes of the numeric type.
12.07
First quartile of kurtosis among attributes of the numeric type.
0.24
Third quartile of standard deviation of attributes of the numeric type.
1.26
Maximum standard deviation of attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
Number of instances belonging to the least frequent class.
0.01
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
Average entropy of the attributes.
0
Number of binary attributes.
First quartile of mutual information between the nominal attributes and the target attribute.
199.51
Mean kurtosis among attributes of the numeric type.
3.72
First quartile of skewness among attributes of the numeric type.
0.09
Mean of means among attributes of the numeric type.
0.07
First quartile of standard deviation of attributes of the numeric type.
-0.09
Average class difference between consecutive instances.
Average mutual information between the nominal attributes and the target attribute.
Second quartile (Median) of entropy among attributes.
Entropy of the target attribute values.
An estimate of the amount of irrelevant information in the attributes regarding the class. Equals (MeanAttributeEntropy - MeanMutualInformation) divided by MeanMutualInformation.
53.23
Second quartile (Median) of kurtosis among attributes of the numeric type.
0.14
Number of attributes divided by the number of instances.
Average number of distinct values among the attributes of the nominal type.
0.02
Second quartile (Median) of means among attributes of the numeric type.
Number of attributes needed to optimally describe the class (under the assumption of independence among attributes). Equals ClassEntropy divided by MeanMutualInformation.
9.92
Mean skewness among attributes of the numeric type.
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
Percentage of instances belonging to the most frequent class.
0.17
Mean standard deviation of attributes of the numeric type.
7.43
Second quartile (Median) of skewness among attributes of the numeric type.
Number of instances belonging to the most frequent class.
Minimal entropy among attributes.
0
Percentage of binary attributes.
0.13
Second quartile (Median) of standard deviation of attributes of the numeric type.
Maximum entropy among attributes.
-2
Minimum kurtosis among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
2615
Maximum kurtosis among attributes of the numeric type.
0
Minimum of means among attributes of the numeric type.
0
Percentage of missing values.
169.67
Third quartile of kurtosis among attributes of the numeric type.
6.25
Maximum of means among attributes of the numeric type.
Minimal mutual information between the nominal attributes and the target attribute.

12 tasks

1 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
Define a new task