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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4510

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4510

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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: CHEMBL4510 (TID: 100452), and it has 46 rows and 374 features (not including molecule IDs and class feature: molecule_id and pXC50). The features represent Molecular Descriptors which were generated from SMILES strings. Missing value imputation was applied to this dataset (By choosing the Median). Feature selection was also applied.

376 features

pXC50 (target)numeric23 unique values
0 missing
molecule_id (row identifier)nominal46 unique values
0 missing
AACnumeric43 unique values
0 missing
AECCnumeric45 unique values
0 missing
ALOGPnumeric45 unique values
0 missing
ALOGP2numeric45 unique values
0 missing
AMRnumeric46 unique values
0 missing
AMWnumeric44 unique values
0 missing
ARRnumeric33 unique values
0 missing
ATS1enumeric44 unique values
0 missing
ATS1inumeric45 unique values
0 missing
ATS1mnumeric41 unique values
0 missing
ATS1pnumeric44 unique values
0 missing
ATS1snumeric44 unique values
0 missing
ATS1vnumeric44 unique values
0 missing
ATS2enumeric45 unique values
0 missing
ATS2inumeric43 unique values
0 missing
ATS2mnumeric44 unique values
0 missing
ATS2pnumeric45 unique values
0 missing
ATS2snumeric44 unique values
0 missing
ATS2vnumeric43 unique values
0 missing
ATS3enumeric45 unique values
0 missing
ATS3inumeric46 unique values
0 missing
ATS3mnumeric46 unique values
0 missing
ATS3pnumeric45 unique values
0 missing
ATS3snumeric44 unique values
0 missing
ATS3vnumeric43 unique values
0 missing
ATS4enumeric46 unique values
0 missing
ATS4inumeric44 unique values
0 missing
ATS4mnumeric45 unique values
0 missing
ATS4pnumeric45 unique values
0 missing
ATS4snumeric46 unique values
0 missing
ATS4vnumeric46 unique values
0 missing
ATS5enumeric46 unique values
0 missing
ATS5inumeric45 unique values
0 missing
ATS5mnumeric46 unique values
0 missing
ATS5pnumeric46 unique values
0 missing
ATS5snumeric43 unique values
0 missing
ATS5vnumeric46 unique values
0 missing
ATS6enumeric44 unique values
0 missing
ATS6inumeric46 unique values
0 missing
ATS6mnumeric46 unique values
0 missing
ATS6pnumeric45 unique values
0 missing
ATS6snumeric46 unique values
0 missing
ATS6vnumeric43 unique values
0 missing
ATS7enumeric43 unique values
0 missing
ATS7inumeric44 unique values
0 missing
ATS7mnumeric45 unique values
0 missing
ATS7pnumeric45 unique values
0 missing
ATS7snumeric44 unique values
0 missing
ATS7vnumeric45 unique values
0 missing
ATS8enumeric45 unique values
0 missing
ATS8inumeric46 unique values
0 missing
ATS8mnumeric45 unique values
0 missing
ATS8pnumeric46 unique values
0 missing
ATS8snumeric46 unique values
0 missing
ATS8vnumeric46 unique values
0 missing
ATSC1enumeric41 unique values
0 missing
ATSC1inumeric41 unique values
0 missing
ATSC1mnumeric45 unique values
0 missing
ATSC1pnumeric44 unique values
0 missing
ATSC1snumeric45 unique values
0 missing
ATSC1vnumeric45 unique values
0 missing
ATSC2enumeric44 unique values
0 missing
ATSC2inumeric45 unique values
0 missing
ATSC2mnumeric46 unique values
0 missing
ATSC2pnumeric46 unique values
0 missing
ATSC2snumeric46 unique values
0 missing
ATSC2vnumeric46 unique values
0 missing
ATSC3enumeric46 unique values
0 missing
ATSC3inumeric46 unique values
0 missing
ATSC3mnumeric46 unique values
0 missing
ATSC3pnumeric46 unique values
0 missing
ATSC3snumeric46 unique values
0 missing
ATSC3vnumeric45 unique values
0 missing
ATSC4enumeric46 unique values
0 missing
ATSC4inumeric44 unique values
0 missing
ATSC4mnumeric46 unique values
0 missing
ATSC4pnumeric46 unique values
0 missing
ATSC4snumeric46 unique values
0 missing
ATSC4vnumeric46 unique values
0 missing
ATSC5enumeric45 unique values
0 missing
ATSC5inumeric45 unique values
0 missing
ATSC5mnumeric46 unique values
0 missing
ATSC5pnumeric46 unique values
0 missing
ATSC5snumeric46 unique values
0 missing
ATSC5vnumeric46 unique values
0 missing
ATSC6enumeric44 unique values
0 missing
ATSC6inumeric45 unique values
0 missing
ATSC6mnumeric46 unique values
0 missing
ATSC6pnumeric46 unique values
0 missing
ATSC6snumeric46 unique values
0 missing
ATSC6vnumeric46 unique values
0 missing
ATSC7enumeric44 unique values
0 missing
ATSC7inumeric45 unique values
0 missing
ATSC7mnumeric46 unique values
0 missing
ATSC7pnumeric46 unique values
0 missing
ATSC7snumeric46 unique values
0 missing
ATSC7vnumeric46 unique values
0 missing
ATSC8enumeric43 unique values
0 missing
ATSC8inumeric45 unique values
0 missing
ATSC8mnumeric46 unique values
0 missing
ATSC8pnumeric46 unique values
0 missing
ATSC8snumeric46 unique values
0 missing
ATSC8vnumeric46 unique values
0 missing
BACnumeric18 unique values
0 missing
BBInumeric20 unique values
0 missing
BIC0numeric38 unique values
0 missing
BIC1numeric40 unique values
0 missing
BIC2numeric41 unique values
0 missing
BIC3numeric40 unique values
0 missing
BIC4numeric42 unique values
0 missing
BIC5numeric43 unique values
0 missing
BIDnumeric29 unique values
0 missing
BLInumeric44 unique values
0 missing
BLTA96numeric44 unique values
0 missing
BLTD48numeric43 unique values
0 missing
BLTF96numeric43 unique values
0 missing
C.numeric38 unique values
0 missing
C.001numeric3 unique values
0 missing
C.002numeric5 unique values
0 missing
C.003numeric2 unique values
0 missing
C.005numeric3 unique values
0 missing
C.006numeric7 unique values
0 missing
C.008numeric4 unique values
0 missing
C.016numeric4 unique values
0 missing
C.017numeric2 unique values
0 missing
C.018numeric2 unique values
0 missing
C.019numeric2 unique values
0 missing
C.020numeric2 unique values
0 missing
C.024numeric13 unique values
0 missing
C.025numeric5 unique values
0 missing
C.026numeric8 unique values
0 missing
C.027numeric2 unique values
0 missing
C.028numeric3 unique values
0 missing
C.029numeric2 unique values
0 missing
C.031numeric3 unique values
0 missing
C.032numeric3 unique values
0 missing
C.033numeric3 unique values
0 missing
C.034numeric4 unique values
0 missing
C.035numeric3 unique values
0 missing
C.036numeric2 unique values
0 missing
C.037numeric3 unique values
0 missing
C.038numeric2 unique values
0 missing
C.039numeric2 unique values
0 missing
C.040numeric5 unique values
0 missing
C.041numeric2 unique values
0 missing
C.042numeric2 unique values
0 missing
C.043numeric2 unique values
0 missing
C.044numeric3 unique values
0 missing
CATS2D_00_DDnumeric2 unique values
0 missing
CATS2D_00_DPnumeric2 unique values
0 missing
CATS2D_00_PPnumeric2 unique values
0 missing
CATS2D_01_AAnumeric6 unique values
0 missing
CATS2D_01_ANnumeric3 unique values
0 missing
CATS2D_01_DAnumeric3 unique values
0 missing
CATS2D_01_DDnumeric2 unique values
0 missing
CATS2D_01_DNnumeric3 unique values
0 missing
CATS2D_01_LLnumeric15 unique values
0 missing
CATS2D_01_NLnumeric2 unique values
0 missing
CATS2D_02_AAnumeric8 unique values
0 missing
CATS2D_02_ALnumeric11 unique values
0 missing
CATS2D_02_ANnumeric2 unique values
0 missing
CATS2D_02_APnumeric2 unique values
0 missing
CATS2D_02_DAnumeric7 unique values
0 missing
CATS2D_02_DDnumeric2 unique values
0 missing
CATS2D_02_DLnumeric9 unique values
0 missing
CATS2D_02_DPnumeric2 unique values
0 missing
CATS2D_02_LLnumeric15 unique values
0 missing
CATS2D_02_NLnumeric2 unique values
0 missing
CATS2D_02_PPnumeric2 unique values
0 missing
CATS2D_03_AAnumeric6 unique values
0 missing
CATS2D_03_ALnumeric14 unique values
0 missing
CATS2D_03_DAnumeric5 unique values
0 missing
CATS2D_03_DDnumeric3 unique values
0 missing
CATS2D_03_DLnumeric9 unique values
0 missing
CATS2D_03_DNnumeric2 unique values
0 missing
CATS2D_03_LLnumeric13 unique values
0 missing
CATS2D_03_NLnumeric2 unique values
0 missing
CATS2D_04_AAnumeric6 unique values
0 missing
CATS2D_04_ALnumeric13 unique values
0 missing
CATS2D_04_ANnumeric3 unique values
0 missing
CATS2D_04_DAnumeric7 unique values
0 missing
CATS2D_04_DDnumeric4 unique values
0 missing
CATS2D_04_DLnumeric10 unique values
0 missing
CATS2D_04_DNnumeric2 unique values
0 missing
CATS2D_04_LLnumeric10 unique values
0 missing
CATS2D_04_NLnumeric2 unique values
0 missing
CATS2D_04_PLnumeric2 unique values
0 missing
CATS2D_05_AAnumeric7 unique values
0 missing
CATS2D_05_ALnumeric14 unique values
0 missing
CATS2D_05_DAnumeric6 unique values
0 missing
CATS2D_05_DDnumeric3 unique values
0 missing
CATS2D_05_DLnumeric7 unique values
0 missing
CATS2D_05_LLnumeric11 unique values
0 missing
CATS2D_05_PLnumeric2 unique values
0 missing
CATS2D_06_AAnumeric6 unique values
0 missing
CATS2D_06_ALnumeric12 unique values
0 missing
CATS2D_06_DAnumeric5 unique values
0 missing
CATS2D_06_DDnumeric3 unique values
0 missing
CATS2D_06_DLnumeric8 unique values
0 missing
CATS2D_06_LLnumeric11 unique values
0 missing
CATS2D_06_NLnumeric3 unique values
0 missing
CATS2D_07_AAnumeric6 unique values
0 missing
CATS2D_07_ALnumeric12 unique values
0 missing
CATS2D_07_ANnumeric2 unique values
0 missing
CATS2D_07_DAnumeric5 unique values
0 missing
CATS2D_07_DDnumeric3 unique values
0 missing
CATS2D_07_DLnumeric9 unique values
0 missing
CATS2D_07_DNnumeric2 unique values
0 missing
CATS2D_07_DPnumeric2 unique values
0 missing
CATS2D_07_LLnumeric13 unique values
0 missing
CATS2D_07_NLnumeric3 unique values
0 missing
CATS2D_08_AAnumeric6 unique values
0 missing
CATS2D_08_ALnumeric14 unique values
0 missing
CATS2D_08_DAnumeric5 unique values
0 missing
CATS2D_08_DDnumeric3 unique values
0 missing
CATS2D_08_DLnumeric8 unique values
0 missing
CATS2D_08_LLnumeric13 unique values
0 missing
CATS2D_08_NLnumeric3 unique values
0 missing
CATS2D_09_AAnumeric6 unique values
0 missing
CATS2D_09_ALnumeric13 unique values
0 missing
CATS2D_09_APnumeric2 unique values
0 missing
CATS2D_09_DAnumeric3 unique values
0 missing
CATS2D_09_DDnumeric3 unique values
0 missing
CATS2D_09_DLnumeric6 unique values
0 missing
CATS2D_09_LLnumeric13 unique values
0 missing
CATS2D_09_NLnumeric3 unique values
0 missing
CENTnumeric46 unique values
0 missing
Chi0_AEA.bo.numeric43 unique values
0 missing
Chi0_AEA.dm.numeric43 unique values
0 missing
Chi0_AEA.ed.numeric43 unique values
0 missing
Chi0_AEA.ri.numeric43 unique values
0 missing
Chi0_EAnumeric43 unique values
0 missing
Chi0_EA.bo.numeric44 unique values
0 missing
Chi0_EA.dm.numeric45 unique values
0 missing
Chi0_EA.ed.numeric45 unique values
0 missing
Chi0_EA.ri.numeric46 unique values
0 missing
Chi1_AEA.bo.numeric46 unique values
0 missing
Chi1_AEA.dm.numeric46 unique values
0 missing
Chi1_AEA.ed.numeric46 unique values
0 missing
Chi1_AEA.ri.numeric46 unique values
0 missing
Chi1_EAnumeric46 unique values
0 missing
Chi1_EA.bo.numeric45 unique values
0 missing
Chi1_EA.dm.numeric46 unique values
0 missing
Chi1_EA.ed.numeric45 unique values
0 missing
Chi1_EA.ri.numeric46 unique values
0 missing
CIC0numeric45 unique values
0 missing
CIC1numeric45 unique values
0 missing
CIC2numeric45 unique values
0 missing
CIC3numeric45 unique values
0 missing
CIC4numeric43 unique values
0 missing
CIC5numeric45 unique values
0 missing
CIDnumeric42 unique values
0 missing
Cl.089numeric2 unique values
0 missing
CMC.50numeric2 unique values
0 missing
CMC.80numeric2 unique values
0 missing
CSInumeric45 unique values
0 missing
DBInumeric28 unique values
0 missing
D.Dtr03numeric2 unique values
0 missing
D.Dtr05numeric23 unique values
0 missing
D.Dtr06numeric45 unique values
0 missing
D.Dtr08numeric2 unique values
0 missing
D.Dtr09numeric7 unique values
0 missing
D.Dtr10numeric9 unique values
0 missing
DECCnumeric43 unique values
0 missing
DELSnumeric46 unique values
0 missing
Depressant.50numeric2 unique values
0 missing
Depressant.80numeric2 unique values
0 missing
DLS_01numeric2 unique values
0 missing
DLS_02numeric4 unique values
0 missing
DLS_03numeric3 unique values
0 missing
DLS_04numeric5 unique values
0 missing
DLS_05numeric3 unique values
0 missing
DLS_06numeric4 unique values
0 missing
DLS_07numeric3 unique values
0 missing
DLS_consnumeric19 unique values
0 missing
Dznumeric36 unique values
0 missing
ECCnumeric45 unique values
0 missing
Eig01_AEA.bo.numeric44 unique values
0 missing
Eig01_AEA.dm.numeric45 unique values
0 missing
Eig01_AEA.ed.numeric42 unique values
0 missing
Eig01_AEA.ri.numeric45 unique values
0 missing
Eig01_EAnumeric45 unique values
0 missing
Eig01_EA.bo.numeric43 unique values
0 missing
Eig01_EA.dm.numeric33 unique values
0 missing
Eig01_EA.ed.numeric45 unique values
0 missing
Eig01_EA.ri.numeric43 unique values
0 missing
Eig02_AEA.bo.numeric45 unique values
0 missing
Eig02_AEA.dm.numeric43 unique values
0 missing
Eig02_AEA.ed.numeric43 unique values
0 missing
Eig02_AEA.ri.numeric43 unique values
0 missing
Eig02_EAnumeric43 unique values
0 missing
Eig02_EA.bo.numeric44 unique values
0 missing
Eig02_EA.dm.numeric32 unique values
0 missing
Eig02_EA.ed.numeric45 unique values
0 missing
Eig02_EA.ri.numeric44 unique values
0 missing
Eig03_AEA.bo.numeric46 unique values
0 missing
Eig03_AEA.dm.numeric44 unique values
0 missing
Eig03_AEA.ed.numeric44 unique values
0 missing
Eig03_AEA.ri.numeric44 unique values
0 missing
Eig03_EAnumeric46 unique values
0 missing
Eig03_EA.bo.numeric43 unique values
0 missing
Eig03_EA.dm.numeric28 unique values
0 missing
Eig03_EA.ed.numeric45 unique values
0 missing
Eig03_EA.ri.numeric44 unique values
0 missing
Eig04_AEA.bo.numeric44 unique values
0 missing
Eig04_AEA.dm.numeric46 unique values
0 missing
Eig04_AEA.ed.numeric43 unique values
0 missing
Eig04_AEA.ri.numeric44 unique values
0 missing
Eig04_EAnumeric44 unique values
0 missing
Eig04_EA.bo.numeric46 unique values
0 missing
Eig04_EA.dm.numeric16 unique values
0 missing
Eig04_EA.ed.numeric45 unique values
0 missing
Eig04_EA.ri.numeric46 unique values
0 missing
Eig05_AEA.bo.numeric44 unique values
0 missing
Eig05_AEA.dm.numeric45 unique values
0 missing
Eig05_AEA.ed.numeric45 unique values
0 missing
Eig05_AEA.ri.numeric46 unique values
0 missing
Eig05_EAnumeric44 unique values
0 missing
Eig05_EA.bo.numeric45 unique values
0 missing
Eig05_EA.dm.numeric15 unique values
0 missing
Eig05_EA.ed.numeric46 unique values
0 missing
Eig05_EA.ri.numeric45 unique values
0 missing
Eig06_AEA.bo.numeric43 unique values
0 missing
Eig06_AEA.dm.numeric46 unique values
0 missing
Eig06_AEA.ed.numeric44 unique values
0 missing
Eig06_AEA.ri.numeric44 unique values
0 missing
Eig06_EAnumeric41 unique values
0 missing
Eig06_EA.bo.numeric44 unique values
0 missing
Eig06_EA.dm.numeric7 unique values
0 missing
Eig06_EA.ed.numeric46 unique values
0 missing
Eig06_EA.ri.numeric44 unique values
0 missing
Eig07_AEA.bo.numeric41 unique values
0 missing
Eig07_AEA.dm.numeric46 unique values
0 missing
Eig07_AEA.ed.numeric45 unique values
0 missing
Eig07_AEA.ri.numeric42 unique values
0 missing
Eig07_EAnumeric40 unique values
0 missing
Eig07_EA.bo.numeric42 unique values
0 missing
Eig07_EA.dm.numeric4 unique values
0 missing
Eig07_EA.ed.numeric43 unique values
0 missing
Eig07_EA.ri.numeric42 unique values
0 missing
Eig08_AEA.bo.numeric42 unique values
0 missing
Eig08_AEA.dm.numeric44 unique values
0 missing
Eig08_AEA.ed.numeric43 unique values
0 missing
Eig08_AEA.ri.numeric43 unique values
0 missing
Eig08_EAnumeric38 unique values
0 missing
Eig08_EA.bo.numeric41 unique values
0 missing
Eig08_EA.dm.numeric2 unique values
0 missing
Eig08_EA.ed.numeric46 unique values
0 missing
Eig08_EA.ri.numeric44 unique values
0 missing
Eig09_AEA.bo.numeric40 unique values
0 missing
Eig09_AEA.dm.numeric45 unique values
0 missing
Eig09_AEA.ed.numeric43 unique values
0 missing
Eig09_AEA.ri.numeric41 unique values
0 missing
Eig09_EAnumeric37 unique values
0 missing
Eig09_EA.bo.numeric38 unique values
0 missing
Eig09_EA.ed.numeric44 unique values
0 missing
Eig09_EA.ri.numeric42 unique values
0 missing
Eig10_AEA.bo.numeric36 unique values
0 missing
Eig10_AEA.dm.numeric42 unique values
0 missing
Eig10_AEA.ed.numeric37 unique values
0 missing
Eig10_AEA.ri.numeric37 unique values
0 missing
Eig10_EAnumeric32 unique values
0 missing
Eig10_EA.bo.numeric35 unique values
0 missing
Eig10_EA.ed.numeric38 unique values
0 missing
Eig10_EA.ri.numeric34 unique values
0 missing
Eig11_AEA.bo.numeric35 unique values
0 missing
Eig11_AEA.dm.numeric35 unique values
0 missing
Eig11_AEA.ed.numeric40 unique values
0 missing
Eig11_AEA.ri.numeric36 unique values
0 missing
Eig11_EAnumeric27 unique values
0 missing
Eig11_EA.bo.numeric38 unique values
0 missing
Eig11_EA.ed.numeric35 unique values
0 missing
Eig11_EA.ri.numeric39 unique values
0 missing
Eig12_AEA.bo.numeric36 unique values
0 missing

62 properties

46
Number of instances (rows) of the dataset.
376
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.
375
Number of numeric attributes.
1
Number of nominal attributes.
First quartile of mutual information between the nominal attributes and the target attribute.
0
Percentage of binary attributes.
0
Percentage of instances having missing values.
0
Percentage of missing values.
99.73
Percentage of numeric attributes.
0.27
Percentage of nominal attributes.
First quartile of entropy among attributes.
0.02
First quartile of kurtosis among attributes of the numeric type.
0.72
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
0.1
First quartile of skewness among attributes of the numeric type.
0.25
First quartile of standard deviation of attributes of the numeric type.
Second quartile (Median) of entropy among attributes.
0.77
Second quartile (Median) of kurtosis among attributes of the numeric type.
2.55
Second quartile (Median) of means among attributes of the numeric type.
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
0.46
Second quartile (Median) of skewness among attributes of the numeric type.
0.36
Second quartile (Median) of standard deviation of attributes of the numeric type.
Third quartile of entropy among attributes.
3.04
Third quartile of kurtosis among attributes of the numeric type.
4.84
Third quartile of means among attributes of the numeric type.
Third quartile of mutual information between the nominal attributes and the target attribute.
1.41
Third quartile of skewness among attributes of the numeric type.
1.58
Third quartile of standard deviation of attributes of the numeric type.
0.48
Average class difference between consecutive instances.
12.77
Mean of means among attributes of the numeric type.
Entropy of the target attribute values.
8.17
Number of attributes divided by the number of instances.
Number of attributes needed to optimally describe the class (under the assumption of independence among attributes). Equals ClassEntropy divided by MeanMutualInformation.
Percentage of instances belonging to the most frequent class.
Number of instances belonging to the most frequent class.
Maximum entropy among attributes.
46
Maximum kurtosis among attributes of the numeric type.
1286.5
Maximum of means among attributes of the numeric type.
Maximum mutual information between the nominal attributes and the target attribute.
The maximum number of distinct values among attributes of the nominal type.
6.78
Maximum skewness among attributes of the numeric type.
516.17
Maximum standard deviation of attributes of the numeric type.
Average entropy of the attributes.
5.58
Mean kurtosis among attributes of the numeric type.
0
Number of binary attributes.
Average mutual information between the nominal attributes and the target attribute.
An estimate of the amount of irrelevant information in the attributes regarding the class. Equals (MeanAttributeEntropy - MeanMutualInformation) divided by MeanMutualInformation.
Average number of distinct values among the attributes of the nominal type.
1.17
Mean skewness among attributes of the numeric type.
4.7
Mean standard deviation of attributes of the numeric type.
Minimal entropy among attributes.
-2.02
Minimum kurtosis among attributes of the numeric type.
-3.39
Minimum of means among attributes of the numeric type.
Minimal mutual information between the nominal attributes and the target attribute.
The minimal number of distinct values among attributes of the nominal type.
-3.64
Minimum skewness among attributes of the numeric type.
0.01
Minimum 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.

12 tasks

2 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