Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075029

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075029

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: CHEMBL1075029 (TID: 102981), and it has 32 rows and 323 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.

325 features

pXC50 (target)numeric30 unique values
0 missing
molecule_id (row identifier)nominal32 unique values
0 missing
Eig05_EA.dm.numeric6 unique values
0 missing
GATS8enumeric30 unique values
0 missing
Eig05_EA.ed.numeric10 unique values
0 missing
AACnumeric31 unique values
0 missing
Eig05_EA.ri.numeric30 unique values
0 missing
AECCnumeric11 unique values
0 missing
Eig06_AEA.bo.numeric10 unique values
0 missing
ALOGPnumeric32 unique values
0 missing
Eig06_AEA.dm.numeric19 unique values
0 missing
ALOGP2numeric32 unique values
0 missing
Eig06_AEA.ed.numeric10 unique values
0 missing
AMRnumeric32 unique values
0 missing
Eig06_AEA.ri.numeric29 unique values
0 missing
AMWnumeric32 unique values
0 missing
Eig06_EAnumeric11 unique values
0 missing
ARRnumeric10 unique values
0 missing
Eig06_EA.bo.numeric9 unique values
0 missing
ATS1enumeric32 unique values
0 missing
Eig06_EA.dm.numeric3 unique values
0 missing
ATS1inumeric30 unique values
0 missing
Eig06_EA.ed.numeric10 unique values
0 missing
ATS1mnumeric30 unique values
0 missing
Eig06_EA.ri.numeric28 unique values
0 missing
ATS1pnumeric32 unique values
0 missing
Eig07_AEA.bo.numeric10 unique values
0 missing
ATS1snumeric31 unique values
0 missing
Eig07_AEA.dm.numeric17 unique values
0 missing
ATS1vnumeric31 unique values
0 missing
Eig07_AEA.ed.numeric9 unique values
0 missing
ATS2enumeric32 unique values
0 missing
Eig07_AEA.ri.numeric19 unique values
0 missing
ATS2inumeric30 unique values
0 missing
Eig07_EAnumeric11 unique values
0 missing
ATS2mnumeric30 unique values
0 missing
Eig07_EA.bo.numeric9 unique values
0 missing
ATS2pnumeric32 unique values
0 missing
Eig07_EA.ed.numeric10 unique values
0 missing
ATS2snumeric30 unique values
0 missing
Eig07_EA.ri.numeric21 unique values
0 missing
ATS2vnumeric32 unique values
0 missing
Eig08_AEA.bo.numeric10 unique values
0 missing
ATS3enumeric31 unique values
0 missing
Eig08_AEA.dm.numeric16 unique values
0 missing
ATS3inumeric28 unique values
0 missing
Eig08_AEA.ed.numeric9 unique values
0 missing
ATS3mnumeric30 unique values
0 missing
Eig08_AEA.ri.numeric13 unique values
0 missing
ATS3pnumeric32 unique values
0 missing
Eig08_EAnumeric8 unique values
0 missing
ATS3snumeric31 unique values
0 missing
Eig08_EA.bo.numeric9 unique values
0 missing
ATS3vnumeric32 unique values
0 missing
Eig08_EA.ed.numeric10 unique values
0 missing
ATS4enumeric32 unique values
0 missing
Eig08_EA.ri.numeric16 unique values
0 missing
ATS4inumeric31 unique values
0 missing
Eig09_AEA.bo.numeric8 unique values
0 missing
ATS4mnumeric31 unique values
0 missing
Eig09_AEA.dm.numeric26 unique values
0 missing
ATS4pnumeric31 unique values
0 missing
Eig09_AEA.ed.numeric10 unique values
0 missing
ATS4snumeric30 unique values
0 missing
Eig09_AEA.ri.numeric17 unique values
0 missing
ATS4vnumeric30 unique values
0 missing
Eig09_EAnumeric9 unique values
0 missing
ATS5enumeric29 unique values
0 missing
Eig09_EA.bo.numeric8 unique values
0 missing
ATS5inumeric32 unique values
0 missing
Eig09_EA.ed.numeric10 unique values
0 missing
ATS5mnumeric32 unique values
0 missing
Eig09_EA.ri.numeric22 unique values
0 missing
ATS5pnumeric32 unique values
0 missing
Eig10_AEA.bo.numeric11 unique values
0 missing
ATS5snumeric31 unique values
0 missing
Eig10_AEA.dm.numeric26 unique values
0 missing
ATS5vnumeric32 unique values
0 missing
Eig10_AEA.ed.numeric10 unique values
0 missing
ATS6enumeric32 unique values
0 missing
Eig10_AEA.ri.numeric22 unique values
0 missing
ATS6inumeric31 unique values
0 missing
Eig10_EAnumeric9 unique values
0 missing
ATS6mnumeric30 unique values
0 missing
Eig10_EA.bo.numeric11 unique values
0 missing
ATS6pnumeric30 unique values
0 missing
Eig10_EA.ed.numeric10 unique values
0 missing
ATS6snumeric32 unique values
0 missing
Eig10_EA.ri.numeric26 unique values
0 missing
ATS6vnumeric32 unique values
0 missing
Eig11_AEA.bo.numeric10 unique values
0 missing
ATS7enumeric31 unique values
0 missing
Eig11_AEA.dm.numeric25 unique values
0 missing
ATS7inumeric32 unique values
0 missing
Eig11_AEA.ed.numeric8 unique values
0 missing
ATS7mnumeric32 unique values
0 missing
Eig11_AEA.ri.numeric24 unique values
0 missing
ATS7pnumeric31 unique values
0 missing
Eig11_EAnumeric10 unique values
0 missing
ATS7snumeric31 unique values
0 missing
Eig11_EA.bo.numeric10 unique values
0 missing
ATS7vnumeric32 unique values
0 missing
Eig11_EA.ed.numeric8 unique values
0 missing
ATS8enumeric32 unique values
0 missing
Eig11_EA.ri.numeric20 unique values
0 missing
ATS8inumeric32 unique values
0 missing
Eig12_AEA.bo.numeric10 unique values
0 missing
ATS8mnumeric32 unique values
0 missing
Eig12_AEA.dm.numeric24 unique values
0 missing
ATS8pnumeric32 unique values
0 missing
Eig12_AEA.ed.numeric10 unique values
0 missing
ATS8snumeric32 unique values
0 missing
Eig12_AEA.ri.numeric25 unique values
0 missing
ATS8vnumeric30 unique values
0 missing
Eig12_EAnumeric10 unique values
0 missing
ATSC1enumeric30 unique values
0 missing
Eig12_EA.bo.numeric10 unique values
0 missing
ATSC1inumeric31 unique values
0 missing
Eig12_EA.ed.numeric11 unique values
0 missing
ATSC1mnumeric32 unique values
0 missing
Eig12_EA.ri.numeric22 unique values
0 missing
ATSC1pnumeric32 unique values
0 missing
Eig13_AEA.bo.numeric10 unique values
0 missing
ATSC1snumeric32 unique values
0 missing
Eig13_AEA.dm.numeric26 unique values
0 missing
ATSC1vnumeric32 unique values
0 missing
Eig13_AEA.ed.numeric10 unique values
0 missing
ATSC2enumeric30 unique values
0 missing
Eig13_AEA.ri.numeric24 unique values
0 missing
ATSC2inumeric31 unique values
0 missing
Eig13_EAnumeric9 unique values
0 missing
ATSC2mnumeric32 unique values
0 missing
Eig13_EA.bo.numeric10 unique values
0 missing
ATSC2pnumeric32 unique values
0 missing
Eig13_EA.ed.numeric10 unique values
0 missing
ATSC2snumeric32 unique values
0 missing
Eig13_EA.ri.numeric24 unique values
0 missing
ATSC2vnumeric32 unique values
0 missing
ATSC3enumeric32 unique values
0 missing
ATSC3inumeric32 unique values
0 missing
ATSC3mnumeric32 unique values
0 missing
ATSC3pnumeric32 unique values
0 missing
ATSC3snumeric32 unique values
0 missing
ATSC3vnumeric32 unique values
0 missing
ATSC4enumeric31 unique values
0 missing
ATSC4inumeric32 unique values
0 missing
ATSC4mnumeric32 unique values
0 missing
ATSC4pnumeric32 unique values
0 missing
ATSC4snumeric32 unique values
0 missing
ATSC4vnumeric32 unique values
0 missing
ATSC5enumeric32 unique values
0 missing
ATSC5inumeric32 unique values
0 missing
ATSC5mnumeric32 unique values
0 missing
ATSC5pnumeric32 unique values
0 missing
ATSC5snumeric32 unique values
0 missing
ATSC5vnumeric32 unique values
0 missing
ATSC6enumeric30 unique values
0 missing
ATSC6inumeric32 unique values
0 missing
ATSC6mnumeric32 unique values
0 missing
ATSC6pnumeric32 unique values
0 missing
ATSC6snumeric32 unique values
0 missing
ATSC6vnumeric32 unique values
0 missing
ATSC7enumeric32 unique values
0 missing
ATSC7inumeric32 unique values
0 missing
ATSC7mnumeric32 unique values
0 missing
ATSC7pnumeric32 unique values
0 missing
ATSC7snumeric32 unique values
0 missing
ATSC7vnumeric32 unique values
0 missing
ATSC8enumeric32 unique values
0 missing
ATSC8inumeric31 unique values
0 missing
ATSC8mnumeric32 unique values
0 missing
ATSC8pnumeric32 unique values
0 missing
ATSC8snumeric32 unique values
0 missing
ATSC8vnumeric32 unique values
0 missing
BACnumeric9 unique values
0 missing
BBInumeric9 unique values
0 missing
BIC0numeric25 unique values
0 missing
BIC1numeric19 unique values
0 missing
BIC2numeric11 unique values
0 missing
BIC3numeric11 unique values
0 missing
BIC4numeric10 unique values
0 missing
BIC5numeric10 unique values
0 missing
BIDnumeric10 unique values
0 missing
BLInumeric29 unique values
0 missing
BLTA96numeric30 unique values
0 missing
BLTD48numeric30 unique values
0 missing
BLTF96numeric32 unique values
0 missing
C.numeric9 unique values
0 missing
C.001numeric3 unique values
0 missing
C.002numeric5 unique values
0 missing
C.005numeric2 unique values
0 missing
C.006numeric4 unique values
0 missing
C.008numeric2 unique values
0 missing
C.011numeric2 unique values
0 missing
C.024numeric2 unique values
0 missing
C.025numeric2 unique values
0 missing
C.030numeric2 unique values
0 missing
C.032numeric2 unique values
0 missing
C.041numeric2 unique values
0 missing
CATS2D_01_LLnumeric6 unique values
0 missing
CATS2D_02_AAnumeric2 unique values
0 missing
CATS2D_02_ALnumeric4 unique values
0 missing
CATS2D_02_DAnumeric3 unique values
0 missing
CATS2D_02_DLnumeric5 unique values
0 missing
CATS2D_02_LLnumeric4 unique values
0 missing
CATS2D_03_AAnumeric2 unique values
0 missing
CATS2D_03_ALnumeric2 unique values
0 missing
CATS2D_03_DAnumeric3 unique values
0 missing
CATS2D_03_DLnumeric6 unique values
0 missing
CATS2D_03_LLnumeric2 unique values
0 missing
CATS2D_04_ALnumeric7 unique values
0 missing
CATS2D_04_DAnumeric2 unique values
0 missing
CATS2D_04_DDnumeric2 unique values
0 missing
CATS2D_04_DLnumeric4 unique values
0 missing
CATS2D_05_AAnumeric4 unique values
0 missing
CATS2D_05_ALnumeric12 unique values
0 missing
CATS2D_05_DAnumeric2 unique values
0 missing
CATS2D_05_DDnumeric2 unique values
0 missing
CATS2D_05_DLnumeric2 unique values
0 missing
CATS2D_06_AAnumeric2 unique values
0 missing
CATS2D_06_ALnumeric10 unique values
0 missing
CATS2D_06_DAnumeric2 unique values
0 missing
CATS2D_06_DDnumeric2 unique values
0 missing
CATS2D_06_LLnumeric3 unique values
0 missing
CATS2D_07_AAnumeric5 unique values
0 missing
CATS2D_07_ALnumeric10 unique values
0 missing
CATS2D_07_DAnumeric2 unique values
0 missing
CATS2D_07_DDnumeric2 unique values
0 missing
CATS2D_07_DLnumeric4 unique values
0 missing
CATS2D_07_LLnumeric4 unique values
0 missing
CATS2D_08_ALnumeric4 unique values
0 missing
CATS2D_08_DLnumeric4 unique values
0 missing
CATS2D_09_AAnumeric5 unique values
0 missing
CATS2D_09_ALnumeric7 unique values
0 missing
CATS2D_09_DAnumeric2 unique values
0 missing
CATS2D_09_DDnumeric2 unique values
0 missing
CATS2D_09_DLnumeric6 unique values
0 missing
CATS2D_09_LLnumeric5 unique values
0 missing
CENTnumeric11 unique values
0 missing
Chi0_AEA.bo.numeric11 unique values
0 missing
Chi0_AEA.dm.numeric11 unique values
0 missing
Chi0_AEA.ed.numeric11 unique values
0 missing
Chi0_AEA.ri.numeric11 unique values
0 missing
Chi0_EAnumeric11 unique values
0 missing
Chi0_EA.bo.numeric11 unique values
0 missing
Chi0_EA.dm.numeric32 unique values
0 missing
Chi0_EA.ed.numeric11 unique values
0 missing
Chi0_EA.ri.numeric32 unique values
0 missing
Chi1_AEA.bo.numeric11 unique values
0 missing
Chi1_AEA.dm.numeric11 unique values
0 missing
Chi1_AEA.ed.numeric11 unique values
0 missing
Chi1_AEA.ri.numeric11 unique values
0 missing
Chi1_EAnumeric11 unique values
0 missing
Chi1_EA.bo.numeric11 unique values
0 missing
Chi1_EA.dm.numeric32 unique values
0 missing
Chi1_EA.ed.numeric11 unique values
0 missing
Chi1_EA.ri.numeric32 unique values
0 missing
CIC0numeric31 unique values
0 missing
CIC1numeric20 unique values
0 missing
CIC2numeric12 unique values
0 missing
CIC3numeric12 unique values
0 missing
CIC4numeric12 unique values
0 missing
CIC5numeric12 unique values
0 missing
CIDnumeric11 unique values
0 missing
Cl.090numeric2 unique values
0 missing
CMC.80numeric2 unique values
0 missing
cRo5numeric2 unique values
0 missing
CSInumeric11 unique values
0 missing
DBInumeric10 unique values
0 missing
D.Dtr05numeric11 unique values
0 missing
D.Dtr06numeric11 unique values
0 missing
D.Dtr09numeric11 unique values
0 missing
DECCnumeric11 unique values
0 missing
DELSnumeric32 unique values
0 missing
DLS_01numeric3 unique values
0 missing
DLS_02numeric2 unique values
0 missing
DLS_03numeric3 unique values
0 missing
DLS_04numeric3 unique values
0 missing
DLS_06numeric4 unique values
0 missing
DLS_07numeric2 unique values
0 missing
DLS_consnumeric5 unique values
0 missing
Dznumeric27 unique values
0 missing
ECCnumeric11 unique values
0 missing
Eig01_AEA.bo.numeric6 unique values
0 missing
Eig01_AEA.dm.numeric7 unique values
0 missing
Eig01_AEA.ed.numeric3 unique values
0 missing
Eig01_AEA.ri.numeric4 unique values
0 missing
Eig01_EAnumeric4 unique values
0 missing
Eig01_EA.bo.numeric4 unique values
0 missing
Eig01_EA.dm.numeric5 unique values
0 missing
Eig01_EA.ed.numeric6 unique values
0 missing
Eig01_EA.ri.numeric4 unique values
0 missing
Eig02_AEA.bo.numeric5 unique values
0 missing
Eig02_AEA.dm.numeric16 unique values
0 missing
Eig02_AEA.ed.numeric4 unique values
0 missing
Eig02_AEA.ri.numeric5 unique values
0 missing
Eig02_EAnumeric6 unique values
0 missing
Eig02_EA.bo.numeric6 unique values
0 missing
Eig02_EA.dm.numeric3 unique values
0 missing
Eig02_EA.ed.numeric6 unique values
0 missing
Eig02_EA.ri.numeric8 unique values
0 missing
Eig03_AEA.bo.numeric9 unique values
0 missing
Eig03_AEA.dm.numeric11 unique values
0 missing
Eig03_AEA.ed.numeric6 unique values
0 missing
Eig03_AEA.ri.numeric14 unique values
0 missing
Eig03_EAnumeric6 unique values
0 missing
Eig03_EA.bo.numeric7 unique values
0 missing
Eig03_EA.dm.numeric4 unique values
0 missing
Eig03_EA.ed.numeric7 unique values
0 missing
Eig03_EA.ri.numeric11 unique values
0 missing
Eig04_AEA.bo.numeric7 unique values
0 missing
Eig04_AEA.dm.numeric12 unique values
0 missing
Eig04_AEA.ed.numeric8 unique values
0 missing
Eig04_AEA.ri.numeric29 unique values
0 missing
Eig04_EAnumeric10 unique values
0 missing
Eig04_EA.bo.numeric9 unique values
0 missing
Eig04_EA.dm.numeric5 unique values
0 missing
Eig04_EA.ed.numeric11 unique values
0 missing
Eig04_EA.ri.numeric22 unique values
0 missing
Eig05_AEA.bo.numeric7 unique values
0 missing
Eig05_AEA.dm.numeric14 unique values
0 missing
Eig05_AEA.ed.numeric8 unique values
0 missing
Eig05_AEA.ri.numeric31 unique values
0 missing
Eig05_EAnumeric11 unique values
0 missing
Eig05_EA.bo.numeric8 unique values
0 missing

62 properties

32
Number of instances (rows) of the dataset.
325
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.
324
Number of numeric attributes.
1
Number of nominal attributes.
2.38
Maximum skewness among attributes of the numeric type.
0.01
Minimum standard deviation of attributes of the numeric type.
First quartile of entropy among attributes.
-0.02
Third quartile of skewness among attributes of the numeric type.
659.66
Maximum standard deviation of attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
-1.14
First quartile of kurtosis among attributes of the numeric type.
1.06
Third quartile of standard deviation of attributes of the numeric type.
Average entropy of the attributes.
Number of instances belonging to the least frequent class.
1.44
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
-0.28
Mean kurtosis among attributes of the numeric type.
0
Number of binary attributes.
First quartile of mutual information between the nominal attributes and the target attribute.
18.48
Mean of means among attributes of the numeric type.
-0.85
First quartile of skewness among attributes of the numeric type.
Average mutual information between the nominal attributes and the target attribute.
0.16
First quartile of standard deviation of attributes of the numeric type.
0.22
Average class difference between consecutive instances.
An estimate of the amount of irrelevant information in the attributes regarding the class. Equals (MeanAttributeEntropy - MeanMutualInformation) divided by MeanMutualInformation.
Second quartile (Median) of entropy among attributes.
Entropy of the target attribute values.
Average number of distinct values among the attributes of the nominal type.
-0.76
Second quartile (Median) of kurtosis among attributes of the numeric type.
10.16
Number of attributes divided by the number of instances.
-0.43
Mean skewness among attributes of the numeric type.
3.34
Second quartile (Median) of means among attributes of the numeric type.
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.
4.77
Mean standard deviation of attributes of the numeric type.
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
Number of instances belonging to the most frequent class.
Minimal entropy among attributes.
-0.38
Second quartile (Median) of skewness among attributes of the numeric type.
Maximum entropy among attributes.
-2.06
Minimum kurtosis among attributes of the numeric type.
0
Percentage of binary attributes.
0.29
Second quartile (Median) of standard deviation of attributes of the numeric type.
4.77
Maximum kurtosis among attributes of the numeric type.
-2.66
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
1740.06
Maximum of means among attributes of the numeric type.
Minimal mutual information between the nominal attributes and the target attribute.
0
Percentage of missing values.
-0.28
Third quartile of kurtosis among attributes of the numeric type.
Maximum mutual information between the nominal attributes and the target attribute.
The minimal number of distinct values among attributes of the nominal type.
99.69
Percentage of numeric attributes.
5.65
Third quartile of means among attributes of the numeric type.
The maximum number of distinct values among attributes of the nominal type.
-2.39
Minimum skewness among attributes of the numeric type.
0.31
Percentage of nominal attributes.
Third quartile of mutual information between the nominal attributes and the target attribute.

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
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