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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3326

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3326

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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: CHEMBL3326 (TID: 100804), and it has 46 rows and 371 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.

373 features

pXC50 (target)numeric41 unique values
0 missing
molecule_id (row identifier)nominal46 unique values
0 missing
GATS8pnumeric33 unique values
0 missing
CATS2D_07_DLnumeric6 unique values
0 missing
GATS8vnumeric29 unique values
0 missing
SpMax3_Bh.m.numeric33 unique values
0 missing
CATS2D_03_LLnumeric14 unique values
0 missing
ATS3vnumeric43 unique values
0 missing
ATS4mnumeric43 unique values
0 missing
ATSC3inumeric42 unique values
0 missing
Psi_i_1numeric43 unique values
0 missing
SpMin2_Bh.e.numeric33 unique values
0 missing
SpMin2_Bh.i.numeric26 unique values
0 missing
X2solnumeric38 unique values
0 missing
ZM1Madnumeric43 unique values
0 missing
MWnumeric40 unique values
0 missing
SpMax2_Bh.m.numeric35 unique values
0 missing
SpMax2_Bh.p.numeric33 unique values
0 missing
CATS2D_07_ALnumeric6 unique values
0 missing
MATS8vnumeric37 unique values
0 missing
GATS7pnumeric37 unique values
0 missing
GATS5mnumeric42 unique values
0 missing
CATS2D_06_NLnumeric2 unique values
0 missing
SpMax4_Bh.m.numeric35 unique values
0 missing
X4solnumeric38 unique values
0 missing
ATS7mnumeric38 unique values
0 missing
P_VSA_e_3numeric13 unique values
0 missing
P_VSA_s_5numeric7 unique values
0 missing
CATS2D_05_DLnumeric8 unique values
0 missing
Eig03_EA.bo.numeric31 unique values
0 missing
SM13_AEA.ri.numeric31 unique values
0 missing
ZM1MulPernumeric39 unique values
0 missing
ATS2mnumeric42 unique values
0 missing
ATS2vnumeric43 unique values
0 missing
ATS4enumeric42 unique values
0 missing
ATS4inumeric42 unique values
0 missing
ATS4vnumeric43 unique values
0 missing
Chi1_EA.bo.numeric36 unique values
0 missing
Chi1_EA.ri.numeric43 unique values
0 missing
Eig03_EA.ri.numeric35 unique values
0 missing
Eig04_EA.ed.numeric35 unique values
0 missing
Eig05_AEA.ed.numeric27 unique values
0 missing
Eig05_EAnumeric35 unique values
0 missing
Eig05_EA.ed.numeric33 unique values
0 missing
Eig06_AEA.dm.numeric30 unique values
0 missing
Eig06_EA.ed.numeric35 unique values
0 missing
Eig07_AEA.dm.numeric36 unique values
0 missing
Eig08_AEA.dm.numeric33 unique values
0 missing
Eig09_AEA.dm.numeric29 unique values
0 missing
Eig10_AEA.dm.numeric32 unique values
0 missing
Eig14_AEA.ed.numeric27 unique values
0 missing
Eig15_AEA.ed.numeric23 unique values
0 missing
SM13_AEA.bo.numeric35 unique values
0 missing
SM13_AEA.dm.numeric35 unique values
0 missing
SM14_AEA.dm.numeric33 unique values
0 missing
SM15_AEA.dm.numeric35 unique values
0 missing
SpAD_AEA.dm.numeric43 unique values
0 missing
SpAD_AEA.ri.numeric43 unique values
0 missing
SpAD_EA.ed.numeric36 unique values
0 missing
SPInumeric36 unique values
0 missing
SpMin1_Bh.p.numeric36 unique values
0 missing
TPSA.Tot.numeric23 unique values
0 missing
X3numeric36 unique values
0 missing
DECCnumeric32 unique values
0 missing
SpMax2_Bh.v.numeric32 unique values
0 missing
ATS1mnumeric41 unique values
0 missing
IC1numeric39 unique values
0 missing
CATS2D_04_LLnumeric8 unique values
0 missing
ATSC7enumeric42 unique values
0 missing
P_VSA_s_6numeric26 unique values
0 missing
SpMax7_Bh.s.numeric37 unique values
0 missing
Eta_alphanumeric37 unique values
0 missing
MWC04numeric36 unique values
0 missing
SM04_EA.ri.numeric42 unique values
0 missing
SpMin2_Bh.v.numeric33 unique values
0 missing
X3solnumeric38 unique values
0 missing
X4numeric36 unique values
0 missing
X5solnumeric38 unique values
0 missing
AECCnumeric33 unique values
0 missing
AMRnumeric43 unique values
0 missing
ATS1enumeric41 unique values
0 missing
ATS1inumeric40 unique values
0 missing
ATS1pnumeric39 unique values
0 missing
ATS1snumeric43 unique values
0 missing
ATS1vnumeric41 unique values
0 missing
ATS2enumeric39 unique values
0 missing
ATS2inumeric42 unique values
0 missing
ATS2pnumeric42 unique values
0 missing
ATS2snumeric43 unique values
0 missing
ATS3enumeric43 unique values
0 missing
ATS3inumeric42 unique values
0 missing
ATS3pnumeric43 unique values
0 missing
ATS4pnumeric43 unique values
0 missing
ATS5enumeric43 unique values
0 missing
ATS5inumeric43 unique values
0 missing
ATS5mnumeric42 unique values
0 missing
ATS5pnumeric42 unique values
0 missing
ATS5vnumeric41 unique values
0 missing
ATS6enumeric42 unique values
0 missing
ATS6inumeric41 unique values
0 missing
ATS6pnumeric41 unique values
0 missing
ATS6snumeric43 unique values
0 missing
ATS6vnumeric42 unique values
0 missing
ATS7pnumeric39 unique values
0 missing
ATS7snumeric38 unique values
0 missing
ATS7vnumeric38 unique values
0 missing
ATS8mnumeric36 unique values
0 missing
ATS8pnumeric34 unique values
0 missing
ATS8snumeric35 unique values
0 missing
ATS8vnumeric34 unique values
0 missing
ATSC1inumeric39 unique values
0 missing
ATSC2inumeric43 unique values
0 missing
ATSC4inumeric42 unique values
0 missing
ATSC5inumeric42 unique values
0 missing
ATSC5vnumeric43 unique values
0 missing
ATSC6inumeric42 unique values
0 missing
ATSC7mnumeric43 unique values
0 missing
ATSC8enumeric40 unique values
0 missing
ATSC8inumeric39 unique values
0 missing
ATSC8snumeric40 unique values
0 missing
BBInumeric24 unique values
0 missing
BIDnumeric26 unique values
0 missing
C.002numeric7 unique values
0 missing
CATS2D_01_LLnumeric16 unique values
0 missing
CATS2D_02_DAnumeric5 unique values
0 missing
CATS2D_03_DDnumeric3 unique values
0 missing
CATS2D_06_ALnumeric8 unique values
0 missing
CATS2D_06_DLnumeric6 unique values
0 missing
CATS2D_08_ALnumeric6 unique values
0 missing
CATS2D_08_DAnumeric4 unique values
0 missing
CATS2D_08_DLnumeric5 unique values
0 missing
CATS2D_09_ALnumeric7 unique values
0 missing
CATS2D_09_DLnumeric6 unique values
0 missing
CATS2D_09_LLnumeric8 unique values
0 missing
CENTnumeric36 unique values
0 missing
Chi0_AEA.bo.numeric35 unique values
0 missing
Chi0_AEA.dm.numeric35 unique values
0 missing
Chi0_AEA.ed.numeric35 unique values
0 missing
Chi0_AEA.ri.numeric35 unique values
0 missing
Chi0_EAnumeric35 unique values
0 missing
Chi0_EA.bo.numeric36 unique values
0 missing
Chi0_EA.dm.numeric40 unique values
0 missing
Chi0_EA.ed.numeric36 unique values
0 missing
Chi0_EA.ri.numeric43 unique values
0 missing
Chi1_AEA.bo.numeric35 unique values
0 missing
Chi1_AEA.dm.numeric35 unique values
0 missing
Chi1_AEA.ed.numeric35 unique values
0 missing
Chi1_AEA.ri.numeric35 unique values
0 missing
Chi1_EAnumeric35 unique values
0 missing
Chi1_EA.dm.numeric40 unique values
0 missing
Chi1_EA.ed.numeric36 unique values
0 missing
CIC0numeric36 unique values
0 missing
CIDnumeric36 unique values
0 missing
CSInumeric33 unique values
0 missing
DBInumeric26 unique values
0 missing
D.Dtr06numeric29 unique values
0 missing
Dznumeric38 unique values
0 missing
ECCnumeric33 unique values
0 missing
Eig04_EA.bo.numeric30 unique values
0 missing
Eig05_AEA.bo.numeric35 unique values
0 missing
Eig05_AEA.ri.numeric37 unique values
0 missing
Eig05_EA.bo.numeric35 unique values
0 missing
Eig05_EA.ri.numeric39 unique values
0 missing
Eig06_AEA.bo.numeric34 unique values
0 missing
Eig06_AEA.ri.numeric40 unique values
0 missing
Eig06_EAnumeric34 unique values
0 missing
Eig06_EA.bo.numeric33 unique values
0 missing
Eig06_EA.ri.numeric42 unique values
0 missing
Eig07_AEA.bo.numeric33 unique values
0 missing
Eig07_AEA.ed.numeric30 unique values
0 missing
Eig07_AEA.ri.numeric34 unique values
0 missing
Eig07_EAnumeric33 unique values
0 missing
Eig07_EA.bo.numeric28 unique values
0 missing
Eig07_EA.ed.numeric36 unique values
0 missing
Eig07_EA.ri.numeric39 unique values
0 missing
Eig08_AEA.bo.numeric29 unique values
0 missing
Eig08_AEA.ed.numeric30 unique values
0 missing
Eig08_AEA.ri.numeric28 unique values
0 missing
Eig08_EAnumeric28 unique values
0 missing
Eig08_EA.bo.numeric30 unique values
0 missing
Eig08_EA.ed.numeric26 unique values
0 missing
Eig08_EA.ri.numeric31 unique values
0 missing
Eig09_AEA.bo.numeric26 unique values
0 missing
Eig09_AEA.ed.numeric30 unique values
0 missing
Eig09_AEA.ri.numeric28 unique values
0 missing
Eig09_EAnumeric25 unique values
0 missing
Eig09_EA.bo.numeric25 unique values
0 missing
Eig09_EA.ed.numeric27 unique values
0 missing
Eig09_EA.ri.numeric31 unique values
0 missing
Eig10_AEA.bo.numeric28 unique values
0 missing
Eig10_AEA.ed.numeric30 unique values
0 missing
Eig10_AEA.ri.numeric31 unique values
0 missing
Eig10_EAnumeric27 unique values
0 missing
Eig10_EA.bo.numeric29 unique values
0 missing
Eig10_EA.ed.numeric30 unique values
0 missing
Eig10_EA.ri.numeric27 unique values
0 missing
Eig11_AEA.bo.numeric23 unique values
0 missing
Eig11_AEA.dm.numeric33 unique values
0 missing
Eig11_AEA.ed.numeric27 unique values
0 missing
Eig11_AEA.ri.numeric28 unique values
0 missing
Eig11_EAnumeric24 unique values
0 missing
Eig11_EA.bo.numeric29 unique values
0 missing
Eig11_EA.ed.numeric24 unique values
0 missing
Eig11_EA.ri.numeric27 unique values
0 missing
Eig12_AEA.bo.numeric23 unique values
0 missing
Eig12_AEA.dm.numeric20 unique values
0 missing
Eig12_AEA.ed.numeric27 unique values
0 missing
Eig12_AEA.ri.numeric27 unique values
0 missing
Eig13_AEA.bo.numeric25 unique values
0 missing
Eig13_AEA.dm.numeric19 unique values
0 missing
Eig13_AEA.ed.numeric27 unique values
0 missing
Eig13_AEA.ri.numeric31 unique values
0 missing
Eig14_AEA.bo.numeric22 unique values
0 missing
Eig14_AEA.dm.numeric25 unique values
0 missing
Eig14_AEA.ri.numeric29 unique values
0 missing
Eig15_AEA.bo.numeric22 unique values
0 missing
Eig15_AEA.dm.numeric27 unique values
0 missing
Eig15_AEA.ri.numeric26 unique values
0 missing
Eta_betanumeric32 unique values
0 missing
Eta_betaPnumeric18 unique values
0 missing
Eta_betaSnumeric28 unique values
0 missing
Eta_Cnumeric43 unique values
0 missing
Eta_epsinumeric40 unique values
0 missing
Eta_Fnumeric43 unique values
0 missing
Eta_FLnumeric41 unique values
0 missing
Eta_Lnumeric43 unique values
0 missing
GGI10numeric17 unique values
0 missing
GGI6numeric23 unique values
0 missing
GGI7numeric23 unique values
0 missing
GGI8numeric17 unique values
0 missing
GGI9numeric19 unique values
0 missing
GMTInumeric35 unique values
0 missing
H.047numeric17 unique values
0 missing
H.050numeric7 unique values
0 missing
HDcpxnumeric31 unique values
0 missing
HNarnumeric33 unique values
0 missing
HVcpxnumeric35 unique values
0 missing
IACnumeric37 unique values
0 missing
IC3numeric39 unique values
0 missing
IC4numeric34 unique values
0 missing
IC5numeric34 unique values
0 missing
ICRnumeric31 unique values
0 missing
IDDEnumeric35 unique values
0 missing
IDDMnumeric31 unique values
0 missing
IDEnumeric36 unique values
0 missing
IDETnumeric36 unique values
0 missing
IDMnumeric36 unique values
0 missing
IDMTnumeric36 unique values
0 missing
ISIZnumeric22 unique values
0 missing
IVDMnumeric34 unique values
0 missing
JGI10numeric6 unique values
0 missing
JGI2numeric25 unique values
0 missing
JGI9numeric6 unique values
0 missing
LLS_01numeric5 unique values
0 missing
LPRSnumeric36 unique values
0 missing
MATS8pnumeric36 unique values
0 missing
MDDDnumeric36 unique values
0 missing
MPC01numeric20 unique values
0 missing
MPC02numeric24 unique values
0 missing
MPC08numeric29 unique values
0 missing
MPC09numeric26 unique values
0 missing
MPC10numeric23 unique values
0 missing
MSDnumeric36 unique values
0 missing
MWC01numeric20 unique values
0 missing
MWC02numeric32 unique values
0 missing
MWC03numeric34 unique values
0 missing
N.072numeric4 unique values
0 missing
nATnumeric22 unique values
0 missing
nBMnumeric15 unique values
0 missing
nBOnumeric20 unique values
0 missing
nBTnumeric23 unique values
0 missing
nCnumeric15 unique values
0 missing
nCsnumeric9 unique values
0 missing
nCsp2numeric12 unique values
0 missing
NdssCnumeric4 unique values
0 missing
nHDonnumeric7 unique values
0 missing
nRCONHRnumeric4 unique values
0 missing
nSKnumeric18 unique values
0 missing
NssCH2numeric7 unique values
0 missing
NssNHnumeric3 unique values
0 missing
ON0numeric31 unique values
0 missing
ON0Vnumeric37 unique values
0 missing
ON1numeric36 unique values
0 missing
ON1Vnumeric39 unique values
0 missing
PHInumeric39 unique values
0 missing
piIDnumeric36 unique values
0 missing
piPC01numeric22 unique values
0 missing
piPC02numeric32 unique values
0 missing
piPC09numeric27 unique values
0 missing
piPC10numeric24 unique values
0 missing
Psi_e_0numeric42 unique values
0 missing
Psi_e_1numeric43 unique values
0 missing
Psi_i_0numeric43 unique values
0 missing
Psi_i_snumeric43 unique values
0 missing
RBNnumeric8 unique values
0 missing
RDCHInumeric36 unique values
0 missing
RDSQnumeric36 unique values
0 missing
S0Knumeric29 unique values
0 missing
S1Knumeric39 unique values
0 missing
S2Knumeric39 unique values
0 missing
S3Knumeric41 unique values
0 missing
SCBOnumeric22 unique values
0 missing
Senumeric40 unique values
0 missing
Sinumeric40 unique values
0 missing
SM02_AEA.bo.numeric34 unique values
0 missing
SM02_AEA.dm.numeric28 unique values
0 missing
SM02_AEA.ri.numeric36 unique values
0 missing
SM02_EAnumeric24 unique values
0 missing
SM02_EA.bo.numeric32 unique values
0 missing
SM02_EA.ri.numeric41 unique values
0 missing
SM03_AEA.dm.numeric25 unique values
0 missing
SM03_AEA.ri.numeric26 unique values
0 missing
SM04_AEA.dm.numeric27 unique values
0 missing
SM04_AEA.ri.numeric27 unique values
0 missing
SM05_AEA.dm.numeric24 unique values
0 missing
SM05_AEA.ri.numeric30 unique values
0 missing
SM06_AEA.ri.numeric24 unique values
0 missing
SM14_AEA.bo.numeric34 unique values
0 missing
SM14_AEA.ri.numeric30 unique values
0 missing
SM15_AEA.bo.numeric33 unique values
0 missing
SM15_AEA.ri.numeric35 unique values
0 missing
SMTInumeric36 unique values
0 missing
SMTIVnumeric39 unique values
0 missing
SNarnumeric31 unique values
0 missing
Spnumeric40 unique values
0 missing
SpAD_AEA.bo.numeric36 unique values
0 missing
SpAD_AEA.ed.numeric36 unique values
0 missing
SpAD_EAnumeric36 unique values
0 missing
SpAD_EA.bo.numeric36 unique values
0 missing
SpAD_EA.ri.numeric43 unique values
0 missing
SpMax2_Bh.e.numeric36 unique values
0 missing
SpMax2_Bh.i.numeric35 unique values
0 missing
SpMax3_Bh.e.numeric37 unique values
0 missing
SpMax3_Bh.i.numeric34 unique values
0 missing
SpMax3_Bh.p.numeric33 unique values
0 missing
SpMax3_Bh.v.numeric34 unique values
0 missing
SpMax4_Bh.e.numeric35 unique values
0 missing
SpMax4_Bh.i.numeric37 unique values
0 missing
SpMax4_Bh.p.numeric31 unique values
0 missing
SpMax4_Bh.v.numeric34 unique values
0 missing
SpMax5_Bh.e.numeric36 unique values
0 missing
SpMax5_Bh.i.numeric34 unique values
0 missing
SpMax5_Bh.m.numeric38 unique values
0 missing
SpMax5_Bh.v.numeric36 unique values
0 missing
SpMax6_Bh.e.numeric32 unique values
0 missing
SpMax6_Bh.i.numeric33 unique values
0 missing
SpMax6_Bh.m.numeric33 unique values
0 missing
SpMax6_Bh.p.numeric37 unique values
0 missing
SpMax6_Bh.v.numeric31 unique values
0 missing
SpMax7_Bh.e.numeric39 unique values
0 missing
SpMax7_Bh.i.numeric38 unique values
0 missing
SpMax7_Bh.m.numeric38 unique values
0 missing
SpMax7_Bh.p.numeric32 unique values
0 missing
SpMax7_Bh.v.numeric39 unique values
0 missing
SpMax8_Bh.i.numeric32 unique values
0 missing
SpMax8_Bh.m.numeric37 unique values
0 missing
SpMax8_Bh.p.numeric36 unique values
0 missing
SpMax8_Bh.s.numeric39 unique values
0 missing
SpMax8_Bh.v.numeric37 unique values
0 missing
SpMaxA_AEA.bo.numeric28 unique values
0 missing
SpMaxA_AEA.dm.numeric27 unique values
0 missing
SpMaxA_AEA.ed.numeric32 unique values
0 missing
SpMaxA_AEA.ri.numeric28 unique values
0 missing
SpMaxA_EAnumeric29 unique values
0 missing
SpMaxA_EA.bo.numeric33 unique values
0 missing
SpMaxA_EA.ed.numeric33 unique values
0 missing
SpMaxA_EA.ri.numeric32 unique values
0 missing
SpMin1_Bh.m.numeric24 unique values
0 missing
SpMin2_Bh.m.numeric37 unique values
0 missing
SpMin3_Bh.e.numeric32 unique values
0 missing
SpMin3_Bh.i.numeric36 unique values
0 missing
SpMin3_Bh.v.numeric34 unique values
0 missing
SpMin4_Bh.e.numeric36 unique values
0 missing

62 properties

46
Number of instances (rows) of the dataset.
373
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.
372
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.
-1.66
First quartile of kurtosis among attributes of the numeric type.
1.37
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
-0.61
First quartile of skewness among attributes of the numeric type.
0.5
First quartile of standard deviation of attributes of the numeric type.
Second quartile (Median) of entropy among attributes.
-1.3
Second quartile (Median) of kurtosis among attributes of the numeric type.
3.16
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.
-0.19
Second quartile (Median) of skewness among attributes of the numeric type.
1.12
Second quartile (Median) of standard deviation of attributes of the numeric type.
Third quartile of entropy among attributes.
-0.54
Third quartile of kurtosis among attributes of the numeric type.
6.19
Third quartile of means among attributes of the numeric type.
Third quartile of mutual information between the nominal attributes and the target attribute.
-0
Third quartile of skewness among attributes of the numeric type.
2.94
Third quartile of standard deviation of attributes of the numeric type.
0.3
Average class difference between consecutive instances.
128.56
Mean of means among attributes of the numeric type.
Entropy of the target attribute values.
8.11
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.
8.11
Maximum kurtosis among attributes of the numeric type.
14190.65
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.
2.04
Maximum skewness among attributes of the numeric type.
13155
Maximum standard deviation of attributes of the numeric type.
Average entropy of the attributes.
-0.8
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.
-0.27
Mean skewness among attributes of the numeric type.
108.55
Mean standard deviation of attributes of the numeric type.
Minimal entropy among attributes.
-2.08
Minimum kurtosis among attributes of the numeric type.
-0.74
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.
-2.13
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