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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075128

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075128

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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: CHEMBL1075128 (TID: 103056), and it has 12 rows and 369 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.

371 features

pXC50 (target)numeric11 unique values
0 missing
molecule_id (row identifier)nominal12 unique values
0 missing
ARRnumeric12 unique values
0 missing
CATS2D_07_DLnumeric7 unique values
0 missing
Eta_epsi_Anumeric12 unique values
0 missing
GATS2enumeric12 unique values
0 missing
GATS2mnumeric11 unique values
0 missing
GATS8enumeric12 unique values
0 missing
GATS8inumeric12 unique values
0 missing
IC3numeric12 unique values
0 missing
IC4numeric12 unique values
0 missing
IVDEnumeric11 unique values
0 missing
JGI9numeric9 unique values
0 missing
LOCnumeric11 unique values
0 missing
MATS2mnumeric12 unique values
0 missing
MATS8enumeric12 unique values
0 missing
MATS8inumeric12 unique values
0 missing
Menumeric12 unique values
0 missing
O.numeric12 unique values
0 missing
piIDnumeric12 unique values
0 missing
Psi_e_Anumeric12 unique values
0 missing
Psi_i_Anumeric12 unique values
0 missing
PW2numeric11 unique values
0 missing
RBFnumeric11 unique values
0 missing
SpMAD_AEA.ri.numeric12 unique values
0 missing
SpMAD_EAnumeric12 unique values
0 missing
SpMax3_Bh.s.numeric12 unique values
0 missing
X1Anumeric11 unique values
0 missing
Eta_betaS_Anumeric11 unique values
0 missing
MATS8mnumeric12 unique values
0 missing
PCDnumeric12 unique values
0 missing
ATSC1enumeric10 unique values
0 missing
Eta_sh_pnumeric12 unique values
0 missing
SpMAD_EA.bo.numeric12 unique values
0 missing
IC5numeric11 unique values
0 missing
ATSC5enumeric12 unique values
0 missing
ATSC6enumeric12 unique values
0 missing
Eig04_AEA.dm.numeric10 unique values
0 missing
GATS4inumeric11 unique values
0 missing
GATS8mnumeric12 unique values
0 missing
GATS8snumeric11 unique values
0 missing
JGI2numeric10 unique values
0 missing
JGI5numeric9 unique values
0 missing
MATS4vnumeric12 unique values
0 missing
MATS8snumeric12 unique values
0 missing
BLInumeric12 unique values
0 missing
CATS2D_02_DLnumeric6 unique values
0 missing
CATS2D_08_ALnumeric6 unique values
0 missing
GATS2snumeric12 unique values
0 missing
GATS5mnumeric12 unique values
0 missing
GATS7vnumeric12 unique values
0 missing
GNarnumeric11 unique values
0 missing
MATS1enumeric11 unique values
0 missing
MATS1mnumeric12 unique values
0 missing
MATS1snumeric12 unique values
0 missing
MATS5enumeric12 unique values
0 missing
MATS5mnumeric12 unique values
0 missing
MATS7mnumeric12 unique values
0 missing
MATS7vnumeric12 unique values
0 missing
Mpnumeric11 unique values
0 missing
SpMax2_Bh.s.numeric12 unique values
0 missing
SsOHnumeric9 unique values
0 missing
X1Avnumeric12 unique values
0 missing
X2Avnumeric11 unique values
0 missing
AACnumeric12 unique values
0 missing
AECCnumeric12 unique values
0 missing
ALOGPnumeric12 unique values
0 missing
ALOGP2numeric12 unique values
0 missing
AMRnumeric12 unique values
0 missing
AMWnumeric12 unique values
0 missing
ATS1enumeric11 unique values
0 missing
ATS1inumeric12 unique values
0 missing
ATS1mnumeric12 unique values
0 missing
ATS1pnumeric12 unique values
0 missing
ATS1snumeric12 unique values
0 missing
ATS1vnumeric12 unique values
0 missing
ATS2enumeric11 unique values
0 missing
ATS2inumeric11 unique values
0 missing
ATS2mnumeric12 unique values
0 missing
ATS2pnumeric12 unique values
0 missing
ATS2snumeric12 unique values
0 missing
ATS2vnumeric12 unique values
0 missing
ATS3enumeric12 unique values
0 missing
ATS3inumeric12 unique values
0 missing
ATS3mnumeric12 unique values
0 missing
ATS3pnumeric12 unique values
0 missing
ATS3snumeric12 unique values
0 missing
ATS3vnumeric12 unique values
0 missing
ATS4enumeric12 unique values
0 missing
ATS4inumeric12 unique values
0 missing
ATS4mnumeric12 unique values
0 missing
ATS4pnumeric12 unique values
0 missing
ATS4snumeric12 unique values
0 missing
ATS4vnumeric12 unique values
0 missing
ATS5enumeric12 unique values
0 missing
ATS5inumeric12 unique values
0 missing
ATS5mnumeric12 unique values
0 missing
ATS5pnumeric12 unique values
0 missing
ATS5snumeric12 unique values
0 missing
ATS5vnumeric12 unique values
0 missing
ATS6enumeric12 unique values
0 missing
ATS6inumeric12 unique values
0 missing
ATS6mnumeric12 unique values
0 missing
ATS6pnumeric12 unique values
0 missing
ATS6snumeric12 unique values
0 missing
ATS6vnumeric12 unique values
0 missing
ATS7enumeric12 unique values
0 missing
ATS7inumeric12 unique values
0 missing
ATS7mnumeric12 unique values
0 missing
ATS7pnumeric12 unique values
0 missing
ATS7snumeric12 unique values
0 missing
ATS7vnumeric12 unique values
0 missing
ATS8enumeric12 unique values
0 missing
ATS8inumeric12 unique values
0 missing
ATS8mnumeric12 unique values
0 missing
ATS8pnumeric12 unique values
0 missing
ATS8snumeric12 unique values
0 missing
ATS8vnumeric12 unique values
0 missing
ATSC1inumeric12 unique values
0 missing
ATSC1mnumeric12 unique values
0 missing
ATSC1pnumeric12 unique values
0 missing
ATSC1snumeric12 unique values
0 missing
ATSC1vnumeric12 unique values
0 missing
ATSC2enumeric12 unique values
0 missing
ATSC2inumeric12 unique values
0 missing
ATSC2mnumeric12 unique values
0 missing
ATSC2pnumeric12 unique values
0 missing
ATSC2snumeric12 unique values
0 missing
ATSC2vnumeric12 unique values
0 missing
ATSC3enumeric11 unique values
0 missing
ATSC3inumeric12 unique values
0 missing
ATSC3mnumeric12 unique values
0 missing
ATSC3pnumeric12 unique values
0 missing
ATSC3snumeric12 unique values
0 missing
ATSC3vnumeric12 unique values
0 missing
ATSC4enumeric12 unique values
0 missing
ATSC4inumeric12 unique values
0 missing
ATSC4mnumeric12 unique values
0 missing
ATSC4pnumeric12 unique values
0 missing
ATSC4snumeric12 unique values
0 missing
ATSC4vnumeric12 unique values
0 missing
ATSC5inumeric12 unique values
0 missing
ATSC5mnumeric12 unique values
0 missing
ATSC5pnumeric12 unique values
0 missing
ATSC5snumeric12 unique values
0 missing
ATSC5vnumeric12 unique values
0 missing
ATSC6inumeric12 unique values
0 missing
ATSC6mnumeric12 unique values
0 missing
ATSC6pnumeric12 unique values
0 missing
ATSC6snumeric12 unique values
0 missing
ATSC6vnumeric12 unique values
0 missing
ATSC7enumeric12 unique values
0 missing
ATSC7inumeric12 unique values
0 missing
ATSC7mnumeric12 unique values
0 missing
ATSC7pnumeric12 unique values
0 missing
ATSC7snumeric12 unique values
0 missing
ATSC7vnumeric12 unique values
0 missing
ATSC8enumeric12 unique values
0 missing
ATSC8inumeric12 unique values
0 missing
ATSC8mnumeric12 unique values
0 missing
ATSC8pnumeric12 unique values
0 missing
ATSC8snumeric12 unique values
0 missing
ATSC8vnumeric12 unique values
0 missing
BACnumeric8 unique values
0 missing
BBInumeric11 unique values
0 missing
BIC0numeric12 unique values
0 missing
BIC1numeric12 unique values
0 missing
BIC2numeric11 unique values
0 missing
BIC3numeric12 unique values
0 missing
BIC4numeric11 unique values
0 missing
BIC5numeric12 unique values
0 missing
BIDnumeric11 unique values
0 missing
BLTA96numeric12 unique values
0 missing
BLTD48numeric12 unique values
0 missing
BLTF96numeric12 unique values
0 missing
C.numeric11 unique values
0 missing
C.001numeric2 unique values
0 missing
C.002numeric2 unique values
0 missing
C.003numeric2 unique values
0 missing
C.005numeric5 unique values
0 missing
C.016numeric2 unique values
0 missing
C.024numeric8 unique values
0 missing
C.025numeric5 unique values
0 missing
C.026numeric5 unique values
0 missing
C.037numeric2 unique values
0 missing
C.039numeric3 unique values
0 missing
CATS2D_01_LLnumeric6 unique values
0 missing
CATS2D_02_ALnumeric7 unique values
0 missing
CATS2D_02_LLnumeric10 unique values
0 missing
CATS2D_03_AAnumeric5 unique values
0 missing
CATS2D_03_ALnumeric8 unique values
0 missing
CATS2D_03_DAnumeric4 unique values
0 missing
CATS2D_03_DDnumeric3 unique values
0 missing
CATS2D_03_DLnumeric7 unique values
0 missing
CATS2D_03_LLnumeric11 unique values
0 missing
CATS2D_04_AAnumeric3 unique values
0 missing
CATS2D_04_ALnumeric6 unique values
0 missing
CATS2D_04_DDnumeric2 unique values
0 missing
CATS2D_04_DLnumeric6 unique values
0 missing
CATS2D_04_LLnumeric8 unique values
0 missing
CATS2D_05_AAnumeric2 unique values
0 missing
CATS2D_05_ALnumeric7 unique values
0 missing
CATS2D_05_DAnumeric3 unique values
0 missing
CATS2D_05_DLnumeric7 unique values
0 missing
CATS2D_05_LLnumeric10 unique values
0 missing
CATS2D_06_AAnumeric3 unique values
0 missing
CATS2D_06_ALnumeric8 unique values
0 missing
CATS2D_06_DAnumeric2 unique values
0 missing
CATS2D_06_DLnumeric7 unique values
0 missing
CATS2D_06_LLnumeric11 unique values
0 missing
CATS2D_07_AAnumeric2 unique values
0 missing
CATS2D_07_ALnumeric9 unique values
0 missing
CATS2D_07_LLnumeric7 unique values
0 missing
CATS2D_08_AAnumeric3 unique values
0 missing
CATS2D_08_DAnumeric2 unique values
0 missing
CATS2D_08_DLnumeric4 unique values
0 missing
CATS2D_08_LLnumeric6 unique values
0 missing
CATS2D_09_AAnumeric4 unique values
0 missing
CATS2D_09_ALnumeric4 unique values
0 missing
CATS2D_09_DAnumeric3 unique values
0 missing
CATS2D_09_DLnumeric3 unique values
0 missing
CATS2D_09_LLnumeric6 unique values
0 missing
CENTnumeric12 unique values
0 missing
Chi0_AEA.bo.numeric12 unique values
0 missing
Chi0_AEA.dm.numeric12 unique values
0 missing
Chi0_AEA.ed.numeric12 unique values
0 missing
Chi0_AEA.ri.numeric12 unique values
0 missing
Chi0_EAnumeric12 unique values
0 missing
Chi0_EA.bo.numeric12 unique values
0 missing
Chi0_EA.dm.numeric11 unique values
0 missing
Chi0_EA.ed.numeric12 unique values
0 missing
Chi0_EA.ri.numeric12 unique values
0 missing
Chi1_AEA.bo.numeric12 unique values
0 missing
Chi1_AEA.dm.numeric12 unique values
0 missing
Chi1_AEA.ed.numeric12 unique values
0 missing
Chi1_AEA.ri.numeric12 unique values
0 missing
Chi1_EAnumeric12 unique values
0 missing
Chi1_EA.bo.numeric12 unique values
0 missing
Chi1_EA.dm.numeric12 unique values
0 missing
Chi1_EA.ed.numeric12 unique values
0 missing
Chi1_EA.ri.numeric12 unique values
0 missing
CIC0numeric12 unique values
0 missing
CIC1numeric12 unique values
0 missing
CIC2numeric12 unique values
0 missing
CIC3numeric12 unique values
0 missing
CIC4numeric12 unique values
0 missing
CIC5numeric12 unique values
0 missing
CIDnumeric12 unique values
0 missing
CMC.50numeric2 unique values
0 missing
CMC.80numeric2 unique values
0 missing
CSInumeric12 unique values
0 missing
DBInumeric9 unique values
0 missing
D.Dtr06numeric12 unique values
0 missing
D.Dtr10numeric5 unique values
0 missing
DECCnumeric12 unique values
0 missing
DELSnumeric12 unique values
0 missing
Depressant.50numeric2 unique values
0 missing
Depressant.80numeric2 unique values
0 missing
DLS_01numeric2 unique values
0 missing
DLS_02numeric3 unique values
0 missing
DLS_03numeric2 unique values
0 missing
DLS_04numeric4 unique values
0 missing
DLS_05numeric3 unique values
0 missing
DLS_06numeric2 unique values
0 missing
DLS_07numeric2 unique values
0 missing
DLS_consnumeric8 unique values
0 missing
Dznumeric9 unique values
0 missing
ECCnumeric12 unique values
0 missing
Eig01_AEA.bo.numeric12 unique values
0 missing
Eig01_AEA.dm.numeric12 unique values
0 missing
Eig01_AEA.ed.numeric12 unique values
0 missing
Eig01_AEA.ri.numeric12 unique values
0 missing
Eig01_EAnumeric12 unique values
0 missing
Eig01_EA.bo.numeric12 unique values
0 missing
Eig01_EA.dm.numeric5 unique values
0 missing
Eig01_EA.ed.numeric12 unique values
0 missing
Eig01_EA.ri.numeric11 unique values
0 missing
Eig02_AEA.bo.numeric12 unique values
0 missing
Eig02_AEA.dm.numeric12 unique values
0 missing
Eig02_AEA.ed.numeric12 unique values
0 missing
Eig02_AEA.ri.numeric12 unique values
0 missing
Eig02_EAnumeric12 unique values
0 missing
Eig02_EA.bo.numeric12 unique values
0 missing
Eig02_EA.dm.numeric4 unique values
0 missing
Eig02_EA.ed.numeric12 unique values
0 missing
Eig02_EA.ri.numeric12 unique values
0 missing
Eig03_AEA.bo.numeric12 unique values
0 missing
Eig03_AEA.dm.numeric12 unique values
0 missing
Eig03_AEA.ed.numeric12 unique values
0 missing
Eig03_AEA.ri.numeric11 unique values
0 missing
Eig03_EAnumeric12 unique values
0 missing
Eig03_EA.bo.numeric11 unique values
0 missing
Eig03_EA.dm.numeric2 unique values
0 missing
Eig03_EA.ed.numeric12 unique values
0 missing
Eig03_EA.ri.numeric11 unique values
0 missing
Eig04_AEA.bo.numeric11 unique values
0 missing
Eig04_AEA.ed.numeric11 unique values
0 missing
Eig04_AEA.ri.numeric11 unique values
0 missing
Eig04_EAnumeric11 unique values
0 missing
Eig04_EA.bo.numeric12 unique values
0 missing
Eig04_EA.dm.numeric2 unique values
0 missing
Eig04_EA.ed.numeric12 unique values
0 missing
Eig04_EA.ri.numeric12 unique values
0 missing
Eig05_AEA.bo.numeric12 unique values
0 missing
Eig05_AEA.dm.numeric11 unique values
0 missing
Eig05_AEA.ed.numeric11 unique values
0 missing
Eig05_AEA.ri.numeric12 unique values
0 missing
Eig05_EAnumeric12 unique values
0 missing
Eig05_EA.bo.numeric12 unique values
0 missing
Eig05_EA.dm.numeric3 unique values
0 missing
Eig05_EA.ed.numeric12 unique values
0 missing
Eig05_EA.ri.numeric11 unique values
0 missing
Eig06_AEA.bo.numeric10 unique values
0 missing
Eig06_AEA.dm.numeric12 unique values
0 missing
Eig06_AEA.ed.numeric12 unique values
0 missing
Eig06_AEA.ri.numeric11 unique values
0 missing
Eig06_EAnumeric11 unique values
0 missing
Eig06_EA.bo.numeric10 unique values
0 missing
Eig06_EA.dm.numeric2 unique values
0 missing
Eig06_EA.ed.numeric11 unique values
0 missing
Eig06_EA.ri.numeric11 unique values
0 missing
Eig07_AEA.bo.numeric12 unique values
0 missing
Eig07_AEA.dm.numeric11 unique values
0 missing
Eig07_AEA.ed.numeric12 unique values
0 missing
Eig07_AEA.ri.numeric10 unique values
0 missing
Eig07_EAnumeric11 unique values
0 missing
Eig07_EA.bo.numeric12 unique values
0 missing
Eig07_EA.dm.numeric2 unique values
0 missing
Eig07_EA.ed.numeric12 unique values
0 missing
Eig07_EA.ri.numeric10 unique values
0 missing
Eig08_AEA.bo.numeric10 unique values
0 missing
Eig08_AEA.dm.numeric10 unique values
0 missing
Eig08_AEA.ed.numeric11 unique values
0 missing
Eig08_AEA.ri.numeric10 unique values
0 missing
Eig08_EAnumeric10 unique values
0 missing
Eig08_EA.bo.numeric10 unique values
0 missing
Eig08_EA.dm.numeric2 unique values
0 missing
Eig08_EA.ed.numeric11 unique values
0 missing
Eig08_EA.ri.numeric10 unique values
0 missing
Eig09_AEA.bo.numeric9 unique values
0 missing
Eig09_AEA.dm.numeric10 unique values
0 missing
Eig09_AEA.ed.numeric10 unique values
0 missing
Eig09_AEA.ri.numeric11 unique values
0 missing
Eig09_EAnumeric11 unique values
0 missing
Eig09_EA.bo.numeric9 unique values
0 missing
Eig09_EA.ed.numeric12 unique values
0 missing
Eig09_EA.ri.numeric11 unique values
0 missing
Eig10_AEA.bo.numeric10 unique values
0 missing
Eig10_AEA.dm.numeric11 unique values
0 missing
Eig10_AEA.ed.numeric11 unique values
0 missing
Eig10_AEA.ri.numeric10 unique values
0 missing
Eig10_EAnumeric10 unique values
0 missing
Eig10_EA.bo.numeric10 unique values
0 missing
Eig10_EA.ed.numeric9 unique values
0 missing
Eig10_EA.ri.numeric10 unique values
0 missing
Eig11_AEA.bo.numeric12 unique values
0 missing
Eig11_AEA.dm.numeric11 unique values
0 missing
Eig11_AEA.ed.numeric11 unique values
0 missing
Eig11_AEA.ri.numeric11 unique values
0 missing
Eig11_EAnumeric11 unique values
0 missing
Eig11_EA.bo.numeric12 unique values
0 missing
Eig11_EA.ed.numeric11 unique values
0 missing
Eig11_EA.ri.numeric11 unique values
0 missing
Eig12_AEA.bo.numeric12 unique values
0 missing
Eig12_AEA.dm.numeric11 unique values
0 missing
Eig12_AEA.ed.numeric11 unique values
0 missing
Eig12_AEA.ri.numeric12 unique values
0 missing
Eig12_EAnumeric12 unique values
0 missing
Eig12_EA.bo.numeric12 unique values
0 missing
Eig12_EA.ed.numeric12 unique values
0 missing
Eig12_EA.ri.numeric12 unique values
0 missing

62 properties

12
Number of instances (rows) of the dataset.
371
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.
370
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.
-0.57
First quartile of kurtosis among attributes of the numeric type.
0.87
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
-0.24
First quartile of skewness among attributes of the numeric type.
0.21
First quartile of standard deviation of attributes of the numeric type.
Second quartile (Median) of entropy among attributes.
0.69
Second quartile (Median) of kurtosis among attributes of the numeric type.
2.88
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.
0.36
Second quartile (Median) of skewness among attributes of the numeric type.
0.47
Second quartile (Median) of standard deviation of attributes of the numeric type.
Third quartile of entropy among attributes.
2.34
Third quartile of kurtosis among attributes of the numeric type.
5.33
Third quartile of means among attributes of the numeric type.
Third quartile of mutual information between the nominal attributes and the target attribute.
0.98
Third quartile of skewness among attributes of the numeric type.
1.52
Third quartile of standard deviation of attributes of the numeric type.
0.58
Average class difference between consecutive instances.
10.84
Mean of means among attributes of the numeric type.
Entropy of the target attribute values.
30.92
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.
12
Maximum kurtosis among attributes of the numeric type.
1056.17
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.
3.46
Maximum skewness among attributes of the numeric type.
816.75
Maximum standard deviation of attributes of the numeric type.
Average entropy of the attributes.
1.28
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.
0.42
Mean skewness among attributes of the numeric type.
5.09
Mean standard deviation of attributes of the numeric type.
Minimal entropy among attributes.
-2.44
Minimum kurtosis among attributes of the numeric type.
-4.49
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.
-3.46
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