Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3972

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3972

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: CHEMBL3972 (TID: 12291), and it has 93 rows and 319 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.

321 features

pXC50 (target)numeric72 unique values
0 missing
molecule_id (row identifier)nominal93 unique values
0 missing
CATS2D_03_PLnumeric2 unique values
0 missing
CATS2D_06_DLnumeric9 unique values
0 missing
CATS2D_04_AAnumeric4 unique values
0 missing
CATS2D_09_LLnumeric9 unique values
0 missing
CATS2D_04_ALnumeric15 unique values
0 missing
X3vnumeric84 unique values
0 missing
CATS2D_04_ANnumeric2 unique values
0 missing
ATSC2pnumeric78 unique values
0 missing
CATS2D_04_APnumeric4 unique values
0 missing
MATS2enumeric61 unique values
0 missing
CATS2D_04_DAnumeric5 unique values
0 missing
GATS2enumeric67 unique values
0 missing
CATS2D_04_DDnumeric5 unique values
0 missing
C.002numeric9 unique values
0 missing
CATS2D_04_DLnumeric11 unique values
0 missing
CATS2D_09_NLnumeric5 unique values
0 missing
CATS2D_04_DNnumeric2 unique values
0 missing
MATS1inumeric63 unique values
0 missing
CATS2D_04_DPnumeric5 unique values
0 missing
ATSC3pnumeric83 unique values
0 missing
CATS2D_04_LLnumeric14 unique values
0 missing
Eta_C_Anumeric73 unique values
0 missing
CATS2D_04_NLnumeric2 unique values
0 missing
SpMin2_Bh.s.numeric28 unique values
0 missing
CATS2D_04_NNnumeric2 unique values
0 missing
P_VSA_s_3numeric63 unique values
0 missing
CATS2D_04_PLnumeric3 unique values
0 missing
SpMin4_Bh.i.numeric75 unique values
0 missing
CATS2D_04_PPnumeric2 unique values
0 missing
Eta_Lnumeric80 unique values
0 missing
CATS2D_05_ALnumeric11 unique values
0 missing
Eta_betaS_Anumeric35 unique values
0 missing
CATS2D_05_ANnumeric3 unique values
0 missing
X1vnumeric79 unique values
0 missing
CATS2D_05_APnumeric2 unique values
0 missing
SaasCnumeric87 unique values
0 missing
CATS2D_05_DAnumeric5 unique values
0 missing
N.numeric36 unique values
0 missing
CATS2D_05_DDnumeric3 unique values
0 missing
ATSC4pnumeric87 unique values
0 missing
CATS2D_05_DLnumeric9 unique values
0 missing
GATS1inumeric70 unique values
0 missing
CATS2D_05_DNnumeric3 unique values
0 missing
nCsnumeric9 unique values
0 missing
CATS2D_05_DPnumeric2 unique values
0 missing
CATS2D_03_LLnumeric15 unique values
0 missing
CATS2D_05_LLnumeric16 unique values
0 missing
ATSC1pnumeric71 unique values
0 missing
CATS2D_05_NLnumeric3 unique values
0 missing
X2vnumeric85 unique values
0 missing
CATS2D_05_PLnumeric3 unique values
0 missing
MATS1pnumeric60 unique values
0 missing
CATS2D_05_PNnumeric2 unique values
0 missing
ATS2pnumeric72 unique values
0 missing
CATS2D_06_AAnumeric7 unique values
0 missing
SpMax5_Bh.m.numeric52 unique values
0 missing
CATS2D_06_ANnumeric2 unique values
0 missing
MATS7snumeric71 unique values
0 missing
CATS2D_06_APnumeric2 unique values
0 missing
X4vnumeric84 unique values
0 missing
CATS2D_06_DDnumeric5 unique values
0 missing
ALOGPnumeric80 unique values
0 missing
CATS2D_06_DNnumeric2 unique values
0 missing
Eta_FL_Anumeric48 unique values
0 missing
CATS2D_06_DPnumeric2 unique values
0 missing
SssCH2numeric85 unique values
0 missing
CATS2D_06_LLnumeric18 unique values
0 missing
ATSC3mnumeric83 unique values
0 missing
CATS2D_06_NLnumeric5 unique values
0 missing
ATS1pnumeric64 unique values
0 missing
CATS2D_06_PLnumeric3 unique values
0 missing
GATS4enumeric79 unique values
0 missing
CATS2D_07_AAnumeric5 unique values
0 missing
MATS1vnumeric47 unique values
0 missing
CATS2D_07_ALnumeric12 unique values
0 missing
Eta_alpha_Anumeric34 unique values
0 missing
CATS2D_07_ANnumeric2 unique values
0 missing
SpMin6_Bh.i.numeric75 unique values
0 missing
CATS2D_07_APnumeric3 unique values
0 missing
SpMin5_Bh.s.numeric69 unique values
0 missing
CATS2D_07_DAnumeric6 unique values
0 missing
CATS2D_07_NLnumeric5 unique values
0 missing
CATS2D_07_DDnumeric4 unique values
0 missing
ALOGP2numeric81 unique values
0 missing
CATS2D_07_DLnumeric11 unique values
0 missing
P_VSA_LogP_2numeric33 unique values
0 missing
CATS2D_07_DNnumeric2 unique values
0 missing
X3Avnumeric35 unique values
0 missing
CATS2D_07_DPnumeric2 unique values
0 missing
SpMin4_Bh.e.numeric73 unique values
0 missing
CATS2D_07_LLnumeric13 unique values
0 missing
CATS2D_06_DAnumeric6 unique values
0 missing
CATS2D_08_AAnumeric5 unique values
0 missing
X4Avnumeric30 unique values
0 missing
CATS2D_08_ALnumeric14 unique values
0 missing
Eta_L_Anumeric51 unique values
0 missing
CATS2D_08_ANnumeric2 unique values
0 missing
X5vnumeric86 unique values
0 missing
CATS2D_08_APnumeric3 unique values
0 missing
nNnumeric6 unique values
0 missing
CATS2D_08_DAnumeric5 unique values
0 missing
SpMin6_Bh.s.numeric74 unique values
0 missing
CATS2D_08_DDnumeric4 unique values
0 missing
Eig06_AEA.dm.numeric70 unique values
0 missing
CATS2D_08_DLnumeric11 unique values
0 missing
Eig07_AEA.dm.numeric61 unique values
0 missing
CATS2D_08_DNnumeric2 unique values
0 missing
SaaSnumeric19 unique values
0 missing
CATS2D_08_DPnumeric2 unique values
0 missing
ATSC8pnumeric86 unique values
0 missing
CATS2D_08_LLnumeric10 unique values
0 missing
CATS2D_08_PLnumeric5 unique values
0 missing
CATS2D_08_NLnumeric4 unique values
0 missing
SpMax3_Bh.p.numeric29 unique values
0 missing
CATS2D_09_AAnumeric5 unique values
0 missing
CATS2D_07_PLnumeric5 unique values
0 missing
CATS2D_09_ALnumeric13 unique values
0 missing
SpMAD_EA.dm.numeric58 unique values
0 missing
CATS2D_09_ANnumeric2 unique values
0 missing
P_VSA_LogP_3numeric26 unique values
0 missing
CATS2D_09_APnumeric3 unique values
0 missing
X0Avnumeric48 unique values
0 missing
CATS2D_09_DAnumeric6 unique values
0 missing
CATS2D_06_ALnumeric12 unique values
0 missing
CATS2D_09_DDnumeric3 unique values
0 missing
Eig02_AEA.dm.numeric19 unique values
0 missing
CATS2D_09_DLnumeric11 unique values
0 missing
SsssCHnumeric71 unique values
0 missing
SpMax7_Bh.p.numeric75 unique values
0 missing
SpMax7_Bh.v.numeric72 unique values
0 missing
SpMax4_Bh.p.numeric71 unique values
0 missing
SpMax1_Bh.p.numeric56 unique values
0 missing
Eig03_EA.dm.numeric15 unique values
0 missing
SpAD_EA.dm.numeric35 unique values
0 missing
Eig03_AEA.dm.numeric22 unique values
0 missing
Eig04_AEA.dm.numeric49 unique values
0 missing
Eig05_EA.bo.numeric40 unique values
0 missing
SM15_AEA.ri.numeric40 unique values
0 missing
SpMin1_Bh.s.numeric66 unique values
0 missing
DECCnumeric50 unique values
0 missing
Eig08_AEA.dm.numeric49 unique values
0 missing
MATS5inumeric69 unique values
0 missing
SpMax7_Bh.s.numeric34 unique values
0 missing
GATS7snumeric77 unique values
0 missing
SpMax4_Bh.v.numeric70 unique values
0 missing
MCDnumeric30 unique values
0 missing
SsNH2numeric74 unique values
0 missing
CATS2D_05_AAnumeric6 unique values
0 missing
Eta_alphanumeric47 unique values
0 missing
GATS8snumeric76 unique values
0 missing
MAXDNnumeric59 unique values
0 missing
P_VSA_MR_2numeric25 unique values
0 missing
X4solnumeric66 unique values
0 missing
AACnumeric61 unique values
0 missing
AECCnumeric46 unique values
0 missing
AMRnumeric81 unique values
0 missing
AMWnumeric66 unique values
0 missing
ARRnumeric35 unique values
0 missing
ATS1enumeric67 unique values
0 missing
ATS1inumeric67 unique values
0 missing
ATS1mnumeric66 unique values
0 missing
ATS1snumeric63 unique values
0 missing
ATS1vnumeric69 unique values
0 missing
ATS2enumeric73 unique values
0 missing
ATS2inumeric66 unique values
0 missing
ATS2mnumeric71 unique values
0 missing
ATS2snumeric60 unique values
0 missing
ATS2vnumeric72 unique values
0 missing
ATS3enumeric73 unique values
0 missing
ATS3inumeric76 unique values
0 missing
ATS3mnumeric75 unique values
0 missing
ATS3pnumeric71 unique values
0 missing
ATS3snumeric68 unique values
0 missing
ATS3vnumeric75 unique values
0 missing
ATS4enumeric79 unique values
0 missing
ATS4inumeric78 unique values
0 missing
ATS4mnumeric77 unique values
0 missing
ATS4pnumeric77 unique values
0 missing
ATS4snumeric77 unique values
0 missing
ATS4vnumeric79 unique values
0 missing
ATS5enumeric78 unique values
0 missing
ATS5inumeric82 unique values
0 missing
ATS5mnumeric79 unique values
0 missing
ATS5pnumeric75 unique values
0 missing
ATS5snumeric75 unique values
0 missing
ATS5vnumeric77 unique values
0 missing
ATS6enumeric83 unique values
0 missing
ATS6inumeric81 unique values
0 missing
ATS6mnumeric74 unique values
0 missing
ATS6pnumeric76 unique values
0 missing
ATS6snumeric71 unique values
0 missing
ATS6vnumeric77 unique values
0 missing
ATS7enumeric78 unique values
0 missing
ATS7inumeric79 unique values
0 missing
ATS7mnumeric76 unique values
0 missing
ATS7pnumeric79 unique values
0 missing
ATS7snumeric79 unique values
0 missing
ATS7vnumeric82 unique values
0 missing
ATS8enumeric81 unique values
0 missing
ATS8inumeric78 unique values
0 missing
ATS8mnumeric77 unique values
0 missing
ATS8pnumeric81 unique values
0 missing
ATS8snumeric78 unique values
0 missing
ATS8vnumeric78 unique values
0 missing
ATSC1enumeric63 unique values
0 missing
ATSC1inumeric66 unique values
0 missing
ATSC1mnumeric74 unique values
0 missing
ATSC1snumeric79 unique values
0 missing
ATSC1vnumeric72 unique values
0 missing
ATSC2enumeric64 unique values
0 missing
ATSC2inumeric72 unique values
0 missing
ATSC2mnumeric80 unique values
0 missing
ATSC2snumeric86 unique values
0 missing
ATSC2vnumeric80 unique values
0 missing
ATSC3enumeric75 unique values
0 missing
ATSC3inumeric78 unique values
0 missing
ATSC3snumeric87 unique values
0 missing
ATSC3vnumeric81 unique values
0 missing
ATSC4enumeric81 unique values
0 missing
ATSC4inumeric80 unique values
0 missing
ATSC4mnumeric87 unique values
0 missing
ATSC4snumeric87 unique values
0 missing
ATSC4vnumeric86 unique values
0 missing
ATSC5enumeric79 unique values
0 missing
ATSC5inumeric79 unique values
0 missing
ATSC5mnumeric86 unique values
0 missing
ATSC5pnumeric85 unique values
0 missing
ATSC5snumeric86 unique values
0 missing
ATSC5vnumeric86 unique values
0 missing
ATSC6enumeric83 unique values
0 missing
ATSC6inumeric82 unique values
0 missing
ATSC6mnumeric86 unique values
0 missing
ATSC6pnumeric86 unique values
0 missing
ATSC6snumeric87 unique values
0 missing
ATSC6vnumeric85 unique values
0 missing
ATSC7enumeric78 unique values
0 missing
ATSC7inumeric79 unique values
0 missing
ATSC7mnumeric86 unique values
0 missing
ATSC7pnumeric84 unique values
0 missing
ATSC7snumeric87 unique values
0 missing
ATSC7vnumeric86 unique values
0 missing
ATSC8enumeric81 unique values
0 missing
ATSC8inumeric79 unique values
0 missing
ATSC8mnumeric86 unique values
0 missing
ATSC8snumeric87 unique values
0 missing
ATSC8vnumeric85 unique values
0 missing
BACnumeric17 unique values
0 missing
BBInumeric21 unique values
0 missing
BIC0numeric44 unique values
0 missing
BIC1numeric53 unique values
0 missing
BIC2numeric47 unique values
0 missing
BIC3numeric38 unique values
0 missing
BIC4numeric35 unique values
0 missing
BIC5numeric34 unique values
0 missing
BIDnumeric21 unique values
0 missing
BLInumeric70 unique values
0 missing
BLTA96numeric61 unique values
0 missing
BLTD48numeric61 unique values
0 missing
BLTF96numeric59 unique values
0 missing
C.numeric43 unique values
0 missing
C.001numeric2 unique values
0 missing
C.003numeric3 unique values
0 missing
C.005numeric2 unique values
0 missing
C.006numeric4 unique values
0 missing
C.008numeric4 unique values
0 missing
C.009numeric2 unique values
0 missing
C.012numeric2 unique values
0 missing
C.013numeric2 unique values
0 missing
C.017numeric2 unique values
0 missing
C.020numeric2 unique values
0 missing
C.021numeric2 unique values
0 missing
C.022numeric2 unique values
0 missing
C.024numeric10 unique values
0 missing
C.025numeric5 unique values
0 missing
C.026numeric5 unique values
0 missing
C.027numeric2 unique values
0 missing
C.028numeric4 unique values
0 missing
C.029numeric3 unique values
0 missing
C.030numeric2 unique values
0 missing
C.031numeric2 unique values
0 missing
C.032numeric2 unique values
0 missing
C.033numeric2 unique values
0 missing
C.034numeric3 unique values
0 missing
C.035numeric2 unique values
0 missing
C.036numeric2 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.044numeric2 unique values
0 missing
CATS2D_00_DDnumeric3 unique values
0 missing
CATS2D_00_DPnumeric3 unique values
0 missing
CATS2D_00_PPnumeric3 unique values
0 missing
CATS2D_01_AAnumeric3 unique values
0 missing
CATS2D_01_ANnumeric3 unique values
0 missing
CATS2D_01_DAnumeric2 unique values
0 missing
CATS2D_01_DNnumeric3 unique values
0 missing
CATS2D_01_LLnumeric16 unique values
0 missing
CATS2D_01_NLnumeric2 unique values
0 missing
CATS2D_02_AAnumeric5 unique values
0 missing
CATS2D_02_ALnumeric12 unique values
0 missing
CATS2D_02_APnumeric4 unique values
0 missing
CATS2D_02_DAnumeric5 unique values
0 missing
CATS2D_02_DDnumeric3 unique values
0 missing
CATS2D_02_DLnumeric9 unique values
0 missing
CATS2D_02_DNnumeric2 unique values
0 missing
CATS2D_02_DPnumeric2 unique values
0 missing
CATS2D_02_LLnumeric17 unique values
0 missing
CATS2D_02_NLnumeric3 unique values
0 missing
CATS2D_02_PLnumeric2 unique values
0 missing
CATS2D_03_AAnumeric5 unique values
0 missing
CATS2D_03_ALnumeric12 unique values
0 missing
CATS2D_03_APnumeric2 unique values
0 missing
CATS2D_03_DAnumeric6 unique values
0 missing
CATS2D_03_DDnumeric4 unique values
0 missing
CATS2D_03_DLnumeric10 unique values
0 missing
CATS2D_03_NLnumeric2 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
93
Number of instances (rows) of the dataset.
NumberOfFeatures
321
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
320
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
MaxSkewnessOfNumericAtts
9.64
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.01
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
1.58
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
50.19
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
2.22
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
1.12
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
0.59
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
13.78
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
9.01
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-1.97
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.19
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
-0.48
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
5.86
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
3.45
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
-0.32
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
2.05
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
2.37
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
-0.01
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-2.03
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.45
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
93
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-3.03
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
228.35
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
15.84
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
99.69
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
5.09
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-8.65
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.31
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-CHEMBL3972
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3972
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3972
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3972
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3972
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3972
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3972
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3972
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3972
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3972
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3972
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3972
0 runs - estimation_procedure: 50 times Clustering
Define a new task