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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6120

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6120

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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: CHEMBL6120 (TID: 102767), and it has 26 rows and 390 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.

392 features

pXC50 (target)numeric26 unique values
0 missing
molecule_id (row identifier)nominal26 unique values
0 missing
ATS8mnumeric26 unique values
0 missing
GATS4pnumeric25 unique values
0 missing
MATS4pnumeric25 unique values
0 missing
SpMax3_Bh.m.numeric21 unique values
0 missing
GATS7vnumeric26 unique values
0 missing
ATS4inumeric20 unique values
0 missing
GATS3mnumeric18 unique values
0 missing
JGI4numeric14 unique values
0 missing
GATS4mnumeric23 unique values
0 missing
GATS6pnumeric26 unique values
0 missing
PCDnumeric24 unique values
0 missing
S3Knumeric15 unique values
0 missing
SpMax4_Bh.m.numeric20 unique values
0 missing
X2vnumeric22 unique values
0 missing
ALOGPnumeric11 unique values
0 missing
ALOGP2numeric11 unique values
0 missing
AMWnumeric11 unique values
0 missing
ATS2mnumeric11 unique values
0 missing
ATS3mnumeric19 unique values
0 missing
ATS4mnumeric25 unique values
0 missing
ATS7mnumeric26 unique values
0 missing
ATSC4mnumeric26 unique values
0 missing
BIC1numeric11 unique values
0 missing
Br.094numeric4 unique values
0 missing
CIC1numeric11 unique values
0 missing
Eig02_AEA.bo.numeric22 unique values
0 missing
Eig02_AEA.ri.numeric20 unique values
0 missing
Eig02_EAnumeric21 unique values
0 missing
Eig02_EA.bo.numeric19 unique values
0 missing
Eig03_AEA.ed.numeric25 unique values
0 missing
Eig03_EA.ed.numeric25 unique values
0 missing
Eta_alpha_Anumeric11 unique values
0 missing
Eta_C_Anumeric23 unique values
0 missing
Eta_F_Anumeric25 unique values
0 missing
Eta_sh_pnumeric9 unique values
0 missing
GATS1mnumeric10 unique values
0 missing
GATS1pnumeric11 unique values
0 missing
GATS2pnumeric11 unique values
0 missing
Infective.80numeric2 unique values
0 missing
Minumeric11 unique values
0 missing
Mpnumeric11 unique values
0 missing
Mvnumeric11 unique values
0 missing
MWnumeric11 unique values
0 missing
nArXnumeric4 unique values
0 missing
nBRnumeric4 unique values
0 missing
nHMnumeric4 unique values
0 missing
NsBrnumeric4 unique values
0 missing
nXnumeric4 unique values
0 missing
P_VSA_e_3numeric6 unique values
0 missing
P_VSA_i_2numeric11 unique values
0 missing
P_VSA_LogP_8numeric4 unique values
0 missing
P_VSA_m_5numeric4 unique values
0 missing
P_VSA_MR_8numeric5 unique values
0 missing
P_VSA_s_5numeric4 unique values
0 missing
PW2numeric13 unique values
0 missing
SIC1numeric10 unique values
0 missing
SM05_EA.bo.numeric17 unique values
0 missing
SM07_AEA.bo.numeric20 unique values
0 missing
SM07_EA.bo.numeric21 unique values
0 missing
SM08_AEA.bo.numeric20 unique values
0 missing
SM08_EA.bo.numeric17 unique values
0 missing
SM10_AEA.bo.numeric21 unique values
0 missing
SM12_AEA.dm.numeric25 unique values
0 missing
SM12_AEA.ri.numeric19 unique values
0 missing
SpMax1_Bh.m.numeric11 unique values
0 missing
SpMax2_Bh.m.numeric11 unique values
0 missing
SpMax6_Bh.m.numeric22 unique values
0 missing
SpMax8_Bh.m.numeric19 unique values
0 missing
SpMin2_Bh.m.numeric22 unique values
0 missing
SpMin3_Bh.m.numeric17 unique values
0 missing
SsBrnumeric15 unique values
0 missing
X.numeric6 unique values
0 missing
X0Avnumeric11 unique values
0 missing
ZM1Madnumeric11 unique values
0 missing
ZM2Madnumeric19 unique values
0 missing
GATS6mnumeric25 unique values
0 missing
GATS8pnumeric26 unique values
0 missing
X4Anumeric9 unique values
0 missing
GATS3vnumeric18 unique values
0 missing
ATSC6mnumeric26 unique values
0 missing
ATS8pnumeric26 unique values
0 missing
ATS8vnumeric26 unique values
0 missing
GATS2vnumeric11 unique values
0 missing
Hypertens.80numeric2 unique values
0 missing
IC1numeric11 unique values
0 missing
Inflammat.80numeric2 unique values
0 missing
MATS6mnumeric24 unique values
0 missing
Neoplastic.80numeric2 unique values
0 missing
piIDnumeric25 unique values
0 missing
piPC03numeric17 unique values
0 missing
piPC04numeric18 unique values
0 missing
P_VSA_s_3numeric9 unique values
0 missing
SM03_EA.bo.numeric8 unique values
0 missing
SM04_EA.bo.numeric16 unique values
0 missing
SpMax6_Bh.p.numeric19 unique values
0 missing
SpMin7_Bh.i.numeric8 unique values
0 missing
GATS7pnumeric24 unique values
0 missing
MATS7mnumeric24 unique values
0 missing
MATS7vnumeric24 unique values
0 missing
ATSC3pnumeric19 unique values
0 missing
ATSC4pnumeric26 unique values
0 missing
AMRnumeric11 unique values
0 missing
ATS1mnumeric11 unique values
0 missing
ATS2pnumeric11 unique values
0 missing
ATS3pnumeric18 unique values
0 missing
ATS4pnumeric26 unique values
0 missing
ATS5mnumeric25 unique values
0 missing
ATS6mnumeric26 unique values
0 missing
ATS7vnumeric25 unique values
0 missing
ATSC8mnumeric26 unique values
0 missing
BIC0numeric11 unique values
0 missing
BLInumeric14 unique values
0 missing
BLTA96numeric12 unique values
0 missing
BLTD48numeric12 unique values
0 missing
BLTF96numeric12 unique values
0 missing
Depressant.80numeric2 unique values
0 missing
Eig03_AEA.ri.numeric24 unique values
0 missing
Eig12_AEA.ed.numeric20 unique values
0 missing
Eig15_EA.ri.numeric20 unique values
0 missing
Eta_alphanumeric10 unique values
0 missing
Eta_beta_Anumeric11 unique values
0 missing
Eta_Cnumeric26 unique values
0 missing
Eta_FL_Anumeric10 unique values
0 missing
Eta_Lnumeric16 unique values
0 missing
Eta_L_Anumeric11 unique values
0 missing
MATS2mnumeric10 unique values
0 missing
MLOGPnumeric12 unique values
0 missing
MLOGP2numeric12 unique values
0 missing
P_VSA_p_3numeric11 unique values
0 missing
P_VSA_v_3numeric11 unique values
0 missing
SIC0numeric10 unique values
0 missing
SpMAD_EA.ri.numeric18 unique values
0 missing
SpMax2_Bh.p.numeric11 unique values
0 missing
SpMax2_Bh.v.numeric13 unique values
0 missing
SpMax5_Bh.m.numeric22 unique values
0 missing
SpMax7_Bh.m.numeric20 unique values
0 missing
X0solnumeric11 unique values
0 missing
X0vnumeric11 unique values
0 missing
X1Avnumeric12 unique values
0 missing
X1solnumeric15 unique values
0 missing
X1vnumeric15 unique values
0 missing
X2solnumeric19 unique values
0 missing
X3solnumeric23 unique values
0 missing
X3vnumeric26 unique values
0 missing
X4solnumeric25 unique values
0 missing
X4vnumeric24 unique values
0 missing
X5solnumeric24 unique values
0 missing
XMODnumeric15 unique values
0 missing
AACnumeric11 unique values
0 missing
IC0numeric11 unique values
0 missing
X2Avnumeric14 unique values
0 missing
X3Avnumeric12 unique values
0 missing
X4Avnumeric11 unique values
0 missing
X5Avnumeric9 unique values
0 missing
X5vnumeric26 unique values
0 missing
GATS7mnumeric25 unique values
0 missing
MATS7pnumeric26 unique values
0 missing
SM13_EA.bo.numeric24 unique values
0 missing
ATS1pnumeric11 unique values
0 missing
ATS1vnumeric11 unique values
0 missing
ATS2vnumeric11 unique values
0 missing
ATS3vnumeric19 unique values
0 missing
ATS7pnumeric26 unique values
0 missing
ATSC3mnumeric19 unique values
0 missing
ATSC8pnumeric26 unique values
0 missing
Chi1_EA.ri.numeric21 unique values
0 missing
CMC.50numeric2 unique values
0 missing
Eig04_AEA.ed.numeric25 unique values
0 missing
Eig04_EA.ed.numeric25 unique values
0 missing
Eig12_EA.ri.numeric22 unique values
0 missing
Eig15_EA.bo.numeric23 unique values
0 missing
Eta_betaP_Anumeric9 unique values
0 missing
IDDMnumeric17 unique values
0 missing
IDMnumeric22 unique values
0 missing
piPC02numeric11 unique values
0 missing
Psi_i_0numeric11 unique values
0 missing
Psi_i_1numeric15 unique values
0 missing
SM02_EA.bo.numeric11 unique values
0 missing
SM09_EA.bo.numeric23 unique values
0 missing
SM10_EA.bo.numeric24 unique values
0 missing
SM11_EA.bo.numeric25 unique values
0 missing
SM12_EA.bo.numeric23 unique values
0 missing
SM13_AEA.dm.numeric25 unique values
0 missing
Spnumeric11 unique values
0 missing
SpAD_AEA.ri.numeric25 unique values
0 missing
SpAD_EA.bo.numeric25 unique values
0 missing
SpMax2_Bh.e.numeric12 unique values
0 missing
VvdwMGnumeric11 unique values
0 missing
VvdwZAZnumeric11 unique values
0 missing
Vxnumeric11 unique values
0 missing
X3numeric23 unique values
0 missing
SM06_EA.bo.numeric21 unique values
0 missing
BIC2numeric14 unique values
0 missing
GATS5mnumeric25 unique values
0 missing
IACnumeric11 unique values
0 missing
PHInumeric11 unique values
0 missing
S1Knumeric11 unique values
0 missing
S2Knumeric11 unique values
0 missing
SAtotnumeric11 unique values
0 missing
TIC0numeric11 unique values
0 missing
GATS8mnumeric26 unique values
0 missing
Eig02_AEA.dm.numeric20 unique values
0 missing
piPC10numeric25 unique values
0 missing
CIC2numeric14 unique values
0 missing
SIC2numeric14 unique values
0 missing
ATS4vnumeric25 unique values
0 missing
Eig15_EA.ed.numeric22 unique values
0 missing
SM10_AEA.ri.numeric22 unique values
0 missing
AECCnumeric21 unique values
0 missing
ARRnumeric8 unique values
0 missing
ATS1enumeric11 unique values
0 missing
ATS1inumeric11 unique values
0 missing
ATS1snumeric12 unique values
0 missing
ATS2enumeric11 unique values
0 missing
ATS2inumeric11 unique values
0 missing
ATS2snumeric21 unique values
0 missing
ATS3enumeric13 unique values
0 missing
ATS3inumeric12 unique values
0 missing
ATS3snumeric24 unique values
0 missing
ATS4enumeric23 unique values
0 missing
ATS4snumeric26 unique values
0 missing
ATS5enumeric23 unique values
0 missing
ATS5inumeric22 unique values
0 missing
ATS5pnumeric26 unique values
0 missing
ATS5snumeric26 unique values
0 missing
ATS5vnumeric26 unique values
0 missing
ATS6enumeric25 unique values
0 missing
ATS6inumeric25 unique values
0 missing
ATS6pnumeric25 unique values
0 missing
ATS6snumeric25 unique values
0 missing
ATS6vnumeric25 unique values
0 missing
ATS7enumeric25 unique values
0 missing
ATS7inumeric24 unique values
0 missing
ATS7snumeric23 unique values
0 missing
ATS8enumeric25 unique values
0 missing
ATS8inumeric26 unique values
0 missing
ATS8snumeric24 unique values
0 missing
ATSC1enumeric11 unique values
0 missing
ATSC1inumeric11 unique values
0 missing
ATSC1mnumeric11 unique values
0 missing
ATSC1pnumeric11 unique values
0 missing
ATSC1snumeric15 unique values
0 missing
ATSC1vnumeric11 unique values
0 missing
ATSC2enumeric11 unique values
0 missing
ATSC2inumeric11 unique values
0 missing
ATSC2mnumeric11 unique values
0 missing
ATSC2pnumeric11 unique values
0 missing
ATSC2snumeric22 unique values
0 missing
ATSC2vnumeric11 unique values
0 missing
ATSC3enumeric19 unique values
0 missing
ATSC3inumeric11 unique values
0 missing
ATSC3snumeric26 unique values
0 missing
ATSC3vnumeric19 unique values
0 missing
ATSC4enumeric25 unique values
0 missing
ATSC4inumeric18 unique values
0 missing
ATSC4snumeric26 unique values
0 missing
ATSC4vnumeric25 unique values
0 missing
ATSC5enumeric26 unique values
0 missing
ATSC5inumeric21 unique values
0 missing
ATSC5mnumeric26 unique values
0 missing
ATSC5pnumeric26 unique values
0 missing
ATSC5snumeric26 unique values
0 missing
ATSC5vnumeric26 unique values
0 missing
ATSC6enumeric25 unique values
0 missing
ATSC6inumeric26 unique values
0 missing
ATSC6pnumeric26 unique values
0 missing
ATSC6snumeric26 unique values
0 missing
ATSC6vnumeric26 unique values
0 missing
ATSC7enumeric26 unique values
0 missing
ATSC7inumeric24 unique values
0 missing
ATSC7mnumeric26 unique values
0 missing
ATSC7pnumeric26 unique values
0 missing
ATSC7snumeric26 unique values
0 missing
ATSC7vnumeric26 unique values
0 missing
ATSC8enumeric23 unique values
0 missing
ATSC8inumeric26 unique values
0 missing
ATSC8snumeric26 unique values
0 missing
ATSC8vnumeric26 unique values
0 missing
BACnumeric11 unique values
0 missing
BBInumeric10 unique values
0 missing
BIC3numeric10 unique values
0 missing
BIC4numeric7 unique values
0 missing
BIC5numeric6 unique values
0 missing
BIDnumeric9 unique values
0 missing
C.numeric5 unique values
0 missing
C.001numeric3 unique values
0 missing
C.002numeric3 unique values
0 missing
C.003numeric2 unique values
0 missing
C.005numeric2 unique values
0 missing
C.006numeric3 unique values
0 missing
C.019numeric2 unique values
0 missing
C.024numeric6 unique values
0 missing
C.025numeric4 unique values
0 missing
C.026numeric5 unique values
0 missing
C.034numeric2 unique values
0 missing
C.039numeric2 unique values
0 missing
C.040numeric3 unique values
0 missing
CATS2D_01_AAnumeric2 unique values
0 missing
CATS2D_01_ANnumeric2 unique values
0 missing
CATS2D_01_DNnumeric2 unique values
0 missing
CATS2D_01_LLnumeric8 unique values
0 missing
CATS2D_01_NLnumeric2 unique values
0 missing
CATS2D_02_AAnumeric3 unique values
0 missing
CATS2D_02_ALnumeric6 unique values
0 missing
CATS2D_02_DAnumeric2 unique values
0 missing
CATS2D_02_DLnumeric6 unique values
0 missing
CATS2D_02_LLnumeric7 unique values
0 missing
CATS2D_02_NLnumeric2 unique values
0 missing
CATS2D_03_AAnumeric2 unique values
0 missing
CATS2D_03_ALnumeric7 unique values
0 missing
CATS2D_03_DAnumeric3 unique values
0 missing
CATS2D_03_DLnumeric7 unique values
0 missing
CATS2D_03_LLnumeric6 unique values
0 missing
CATS2D_03_NLnumeric2 unique values
0 missing
CATS2D_04_AAnumeric3 unique values
0 missing
CATS2D_04_ALnumeric8 unique values
0 missing
CATS2D_04_DAnumeric3 unique values
0 missing
CATS2D_04_DDnumeric2 unique values
0 missing
CATS2D_04_DLnumeric5 unique values
0 missing
CATS2D_04_LLnumeric7 unique values
0 missing
CATS2D_05_AAnumeric3 unique values
0 missing
CATS2D_05_ALnumeric8 unique values
0 missing
CATS2D_05_DAnumeric3 unique values
0 missing
CATS2D_05_DDnumeric2 unique values
0 missing
CATS2D_05_DLnumeric4 unique values
0 missing
CATS2D_05_LLnumeric9 unique values
0 missing
CATS2D_06_AAnumeric3 unique values
0 missing
CATS2D_06_ALnumeric7 unique values
0 missing
CATS2D_06_ANnumeric2 unique values
0 missing
CATS2D_06_DAnumeric4 unique values
0 missing
CATS2D_06_DLnumeric5 unique values
0 missing
CATS2D_06_LLnumeric9 unique values
0 missing
CATS2D_07_AAnumeric3 unique values
0 missing
CATS2D_07_ALnumeric8 unique values
0 missing
CATS2D_07_DAnumeric3 unique values
0 missing
CATS2D_07_DDnumeric2 unique values
0 missing
CATS2D_07_DLnumeric5 unique values
0 missing
CATS2D_07_LLnumeric8 unique values
0 missing
CATS2D_08_AAnumeric2 unique values
0 missing
CATS2D_08_ALnumeric4 unique values
0 missing
CATS2D_08_DAnumeric2 unique values
0 missing
CATS2D_08_DDnumeric3 unique values
0 missing
CATS2D_08_DLnumeric6 unique values
0 missing
CATS2D_08_LLnumeric4 unique values
0 missing
CATS2D_08_NLnumeric2 unique values
0 missing
CATS2D_09_AAnumeric2 unique values
0 missing
CATS2D_09_ALnumeric5 unique values
0 missing
CATS2D_09_DAnumeric3 unique values
0 missing
CATS2D_09_DDnumeric2 unique values
0 missing
CATS2D_09_DLnumeric6 unique values
0 missing
CATS2D_09_LLnumeric3 unique values
0 missing
CATS2D_09_NLnumeric2 unique values
0 missing
CENTnumeric24 unique values
0 missing
Chi0_AEA.bo.numeric15 unique values
0 missing
Chi0_AEA.dm.numeric15 unique values
0 missing
Chi0_AEA.ed.numeric15 unique values
0 missing
Chi0_AEA.ri.numeric15 unique values
0 missing
Chi0_EAnumeric15 unique values
0 missing
Chi0_EA.bo.numeric17 unique values
0 missing
Chi0_EA.dm.numeric11 unique values
0 missing
Chi0_EA.ed.numeric25 unique values
0 missing
Chi0_EA.ri.numeric20 unique values
0 missing
Chi1_AEA.bo.numeric19 unique values
0 missing
Chi1_AEA.dm.numeric19 unique values
0 missing
Chi1_AEA.ed.numeric19 unique values
0 missing
Chi1_AEA.ri.numeric19 unique values
0 missing
Chi1_EAnumeric19 unique values
0 missing
Chi1_EA.bo.numeric19 unique values
0 missing
Chi1_EA.dm.numeric19 unique values
0 missing
Chi1_EA.ed.numeric25 unique values
0 missing
CIC0numeric11 unique values
0 missing
CIC3numeric9 unique values
0 missing
CIC4numeric7 unique values
0 missing
CIC5numeric6 unique values
0 missing
CIDnumeric12 unique values
0 missing
CMC.80numeric2 unique values
0 missing
CSInumeric22 unique values
0 missing
DBInumeric8 unique values
0 missing
D.Dtr05numeric16 unique values
0 missing
D.Dtr06numeric25 unique values
0 missing
D.Dtr09numeric15 unique values
0 missing
D.Dtr10numeric2 unique values
0 missing
DECCnumeric20 unique values
0 missing
DELSnumeric26 unique values
0 missing
Depressant.50numeric2 unique values
0 missing
DLS_01numeric2 unique values
0 missing
DLS_02numeric2 unique values
0 missing
DLS_03numeric2 unique values
0 missing
DLS_04numeric4 unique values
0 missing
DLS_05numeric3 unique values
0 missing

62 properties

26
Number of instances (rows) of the dataset.
392
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.
391
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.
99.74
Percentage of numeric attributes.
0.26
Percentage of nominal attributes.
First quartile of entropy among attributes.
-0.87
First quartile of kurtosis among attributes of the numeric type.
0.8
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
-0.18
First quartile of skewness among attributes of the numeric type.
0.13
First quartile of standard deviation of attributes of the numeric type.
Second quartile (Median) of entropy among attributes.
3.19
Second quartile (Median) of kurtosis among attributes of the numeric type.
3.65
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.
0.31
Second quartile (Median) of skewness among attributes of the numeric type.
0.39
Second quartile (Median) of standard deviation of attributes of the numeric type.
Third quartile of entropy among attributes.
7.92
Third quartile of kurtosis among attributes of the numeric type.
8.03
Third quartile of means among attributes of the numeric type.
Third quartile of mutual information between the nominal attributes and the target attribute.
1.62
Third quartile of skewness among attributes of the numeric type.
1.31
Third quartile of standard deviation of attributes of the numeric type.
-0
Average class difference between consecutive instances.
16.81
Mean of means among attributes of the numeric type.
Entropy of the target attribute values.
15.08
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.
26
Maximum kurtosis among attributes of the numeric type.
701.04
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.
5.1
Maximum skewness among attributes of the numeric type.
169.48
Maximum standard deviation of attributes of the numeric type.
Average entropy of the attributes.
5.16
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.
0.64
Mean skewness among attributes of the numeric type.
4.02
Mean standard deviation of attributes of the numeric type.
Minimal entropy among attributes.
-2.17
Minimum kurtosis among attributes of the numeric type.
-4.26
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.
-4.53
Minimum skewness among attributes of the numeric type.
0
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