Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075192

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075192

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: CHEMBL1075192 (TID: 103137), and it has 10 rows and 345 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.

347 features

pXC50 (target)numeric10 unique values
0 missing
molecule_id (row identifier)nominal10 unique values
0 missing
CIC3numeric8 unique values
0 missing
CATS2D_02_DDnumeric2 unique values
0 missing
CIC4numeric8 unique values
0 missing
GATS1enumeric8 unique values
0 missing
CIC5numeric7 unique values
0 missing
GATS1mnumeric8 unique values
0 missing
CIDnumeric8 unique values
0 missing
GATS2snumeric8 unique values
0 missing
CMC.80numeric2 unique values
0 missing
MATS1enumeric8 unique values
0 missing
CSInumeric8 unique values
0 missing
NsSHnumeric2 unique values
0 missing
DBInumeric7 unique values
0 missing
S.106numeric2 unique values
0 missing
D.Dtr05numeric3 unique values
0 missing
SpMAD_AEA.dm.numeric8 unique values
0 missing
D.Dtr06numeric4 unique values
0 missing
SsSHnumeric5 unique values
0 missing
DECCnumeric8 unique values
0 missing
AACnumeric7 unique values
0 missing
DELSnumeric8 unique values
0 missing
AECCnumeric8 unique values
0 missing
DLS_01numeric2 unique values
0 missing
ALOGPnumeric8 unique values
0 missing
DLS_02numeric4 unique values
0 missing
ALOGP2numeric8 unique values
0 missing
DLS_03numeric3 unique values
0 missing
AMRnumeric8 unique values
0 missing
DLS_04numeric5 unique values
0 missing
AMWnumeric8 unique values
0 missing
DLS_05numeric2 unique values
0 missing
ARRnumeric4 unique values
0 missing
DLS_06numeric2 unique values
0 missing
ATS1enumeric8 unique values
0 missing
DLS_07numeric2 unique values
0 missing
ATS1inumeric8 unique values
0 missing
DLS_consnumeric6 unique values
0 missing
ATS1mnumeric8 unique values
0 missing
Dznumeric8 unique values
0 missing
ATS1pnumeric8 unique values
0 missing
ECCnumeric8 unique values
0 missing
ATS1snumeric8 unique values
0 missing
Eig01_AEA.bo.numeric8 unique values
0 missing
ATS1vnumeric7 unique values
0 missing
Eig01_AEA.dm.numeric8 unique values
0 missing
ATS2enumeric8 unique values
0 missing
Eig01_AEA.ed.numeric8 unique values
0 missing
ATS2inumeric8 unique values
0 missing
Eig01_AEA.ri.numeric8 unique values
0 missing
ATS2mnumeric8 unique values
0 missing
Eig01_EAnumeric8 unique values
0 missing
ATS2pnumeric8 unique values
0 missing
Eig01_EA.bo.numeric8 unique values
0 missing
ATS2snumeric8 unique values
0 missing
Eig01_EA.dm.numeric7 unique values
0 missing
ATS2vnumeric7 unique values
0 missing
Eig01_EA.ed.numeric8 unique values
0 missing
ATS3enumeric8 unique values
0 missing
Eig01_EA.ri.numeric8 unique values
0 missing
ATS3inumeric8 unique values
0 missing
Eig02_AEA.bo.numeric8 unique values
0 missing
ATS3mnumeric8 unique values
0 missing
Eig02_AEA.dm.numeric8 unique values
0 missing
ATS3pnumeric8 unique values
0 missing
Eig02_AEA.ed.numeric7 unique values
0 missing
ATS3snumeric8 unique values
0 missing
Eig02_AEA.ri.numeric8 unique values
0 missing
ATS3vnumeric6 unique values
0 missing
Eig02_EAnumeric8 unique values
0 missing
ATS4enumeric8 unique values
0 missing
Eig02_EA.bo.numeric8 unique values
0 missing
ATS4inumeric8 unique values
0 missing
Eig02_EA.dm.numeric5 unique values
0 missing
ATS4mnumeric8 unique values
0 missing
Eig02_EA.ed.numeric8 unique values
0 missing
ATS4pnumeric8 unique values
0 missing
Eig02_EA.ri.numeric8 unique values
0 missing
ATS4snumeric8 unique values
0 missing
Eig03_AEA.bo.numeric8 unique values
0 missing
ATS4vnumeric6 unique values
0 missing
Eig03_AEA.dm.numeric8 unique values
0 missing
ATS5enumeric8 unique values
0 missing
Eig03_AEA.ed.numeric8 unique values
0 missing
ATS5inumeric8 unique values
0 missing
Eig03_AEA.ri.numeric8 unique values
0 missing
ATS5mnumeric8 unique values
0 missing
Eig03_EAnumeric8 unique values
0 missing
ATS5pnumeric8 unique values
0 missing
Eig03_EA.bo.numeric8 unique values
0 missing
ATS5snumeric8 unique values
0 missing
Eig03_EA.dm.numeric3 unique values
0 missing
ATS5vnumeric7 unique values
0 missing
Eig03_EA.ed.numeric8 unique values
0 missing
ATS6enumeric8 unique values
0 missing
Eig03_EA.ri.numeric8 unique values
0 missing
ATS6inumeric8 unique values
0 missing
Eig04_AEA.bo.numeric8 unique values
0 missing
ATS6mnumeric8 unique values
0 missing
Eig04_AEA.dm.numeric7 unique values
0 missing
ATS6pnumeric8 unique values
0 missing
Eig04_AEA.ed.numeric7 unique values
0 missing
ATS6snumeric8 unique values
0 missing
Eig04_AEA.ri.numeric7 unique values
0 missing
ATS6vnumeric7 unique values
0 missing
Eig04_EAnumeric5 unique values
0 missing
ATS7enumeric6 unique values
0 missing
Eig04_EA.bo.numeric7 unique values
0 missing
ATS7inumeric6 unique values
0 missing
Eig04_EA.dm.numeric2 unique values
0 missing
ATS7mnumeric6 unique values
0 missing
Eig04_EA.ed.numeric7 unique values
0 missing
ATS7pnumeric6 unique values
0 missing
Eig04_EA.ri.numeric7 unique values
0 missing
ATS7snumeric6 unique values
0 missing
Eig05_AEA.bo.numeric7 unique values
0 missing
ATS7vnumeric7 unique values
0 missing
Eig05_AEA.dm.numeric8 unique values
0 missing
ATS8enumeric4 unique values
0 missing
Eig05_AEA.ed.numeric7 unique values
0 missing
ATS8inumeric4 unique values
0 missing
Eig05_AEA.ri.numeric8 unique values
0 missing
ATS8mnumeric4 unique values
0 missing
Eig05_EAnumeric6 unique values
0 missing
ATS8pnumeric4 unique values
0 missing
Eig05_EA.bo.numeric7 unique values
0 missing
ATS8snumeric4 unique values
0 missing
Eig05_EA.dm.numeric3 unique values
0 missing
ATS8vnumeric5 unique values
0 missing
Eig05_EA.ed.numeric7 unique values
0 missing
ATSC1enumeric8 unique values
0 missing
Eig05_EA.ri.numeric8 unique values
0 missing
ATSC1inumeric7 unique values
0 missing
Eig06_AEA.bo.numeric7 unique values
0 missing
ATSC1mnumeric8 unique values
0 missing
Eig06_AEA.dm.numeric8 unique values
0 missing
ATSC1pnumeric8 unique values
0 missing
Eig06_AEA.ed.numeric6 unique values
0 missing
ATSC1snumeric8 unique values
0 missing
Eig06_AEA.ri.numeric7 unique values
0 missing
ATSC1vnumeric6 unique values
0 missing
Eig06_EAnumeric6 unique values
0 missing
ATSC2enumeric8 unique values
0 missing
Eig06_EA.bo.numeric8 unique values
0 missing
ATSC2inumeric8 unique values
0 missing
Eig06_EA.dm.numeric3 unique values
0 missing
ATSC2mnumeric8 unique values
0 missing
Eig06_EA.ed.numeric6 unique values
0 missing
ATSC2pnumeric8 unique values
0 missing
Eig06_EA.ri.numeric7 unique values
0 missing
ATSC2snumeric8 unique values
0 missing
Eig07_AEA.bo.numeric7 unique values
0 missing
ATSC2vnumeric6 unique values
0 missing
Eig07_AEA.dm.numeric7 unique values
0 missing
ATSC3enumeric8 unique values
0 missing
Eig07_AEA.ed.numeric7 unique values
0 missing
ATSC3inumeric8 unique values
0 missing
Eig07_AEA.ri.numeric7 unique values
0 missing
ATSC3mnumeric8 unique values
0 missing
Eig07_EAnumeric6 unique values
0 missing
ATSC3pnumeric8 unique values
0 missing
Eig07_EA.bo.numeric7 unique values
0 missing
ATSC3snumeric8 unique values
0 missing
Eig07_EA.dm.numeric2 unique values
0 missing
ATSC3vnumeric6 unique values
0 missing
Eig07_EA.ed.numeric8 unique values
0 missing
ATSC4enumeric8 unique values
0 missing
Eig07_EA.ri.numeric8 unique values
0 missing
ATSC4inumeric8 unique values
0 missing
Eig08_AEA.bo.numeric8 unique values
0 missing
ATSC4mnumeric8 unique values
0 missing
Eig08_AEA.dm.numeric8 unique values
0 missing
ATSC4pnumeric8 unique values
0 missing
Eig08_AEA.ed.numeric6 unique values
0 missing
ATSC4snumeric8 unique values
0 missing
Eig08_AEA.ri.numeric8 unique values
0 missing
ATSC4vnumeric6 unique values
0 missing
Eig08_EAnumeric7 unique values
0 missing
ATSC5enumeric8 unique values
0 missing
Eig08_EA.bo.numeric8 unique values
0 missing
ATSC5inumeric8 unique values
0 missing
ATSC5mnumeric8 unique values
0 missing
ATSC5pnumeric8 unique values
0 missing
ATSC5snumeric8 unique values
0 missing
ATSC5vnumeric7 unique values
0 missing
ATSC6enumeric8 unique values
0 missing
ATSC6inumeric8 unique values
0 missing
ATSC6mnumeric8 unique values
0 missing
ATSC6pnumeric8 unique values
0 missing
ATSC6snumeric8 unique values
0 missing
ATSC6vnumeric7 unique values
0 missing
ATSC7enumeric7 unique values
0 missing
ATSC7inumeric7 unique values
0 missing
ATSC7mnumeric7 unique values
0 missing
ATSC7pnumeric7 unique values
0 missing
ATSC7snumeric7 unique values
0 missing
ATSC7vnumeric7 unique values
0 missing
ATSC8enumeric4 unique values
0 missing
ATSC8inumeric4 unique values
0 missing
ATSC8mnumeric4 unique values
0 missing
ATSC8pnumeric4 unique values
0 missing
ATSC8snumeric4 unique values
0 missing
ATSC8vnumeric5 unique values
0 missing
B.112numeric2 unique values
0 missing
BACnumeric7 unique values
0 missing
BBInumeric7 unique values
0 missing
BIC0numeric8 unique values
0 missing
BIC1numeric8 unique values
0 missing
BIC2numeric8 unique values
0 missing
BIC3numeric8 unique values
0 missing
BIC4numeric8 unique values
0 missing
BIC5numeric8 unique values
0 missing
BIDnumeric7 unique values
0 missing
BLInumeric8 unique values
0 missing
BLTA96numeric8 unique values
0 missing
BLTD48numeric8 unique values
0 missing
BLTF96numeric8 unique values
0 missing
C.numeric8 unique values
0 missing
C.001numeric3 unique values
0 missing
C.002numeric3 unique values
0 missing
C.003numeric2 unique values
0 missing
C.006numeric3 unique values
0 missing
C.008numeric2 unique values
0 missing
C.011numeric2 unique values
0 missing
C.012numeric2 unique values
0 missing
C.024numeric4 unique values
0 missing
C.025numeric2 unique values
0 missing
C.026numeric2 unique values
0 missing
C.033numeric2 unique values
0 missing
C.035numeric2 unique values
0 missing
C.040numeric4 unique values
0 missing
C.041numeric2 unique values
0 missing
CATS2D_00_DDnumeric2 unique values
0 missing
CATS2D_00_DPnumeric2 unique values
0 missing
CATS2D_00_PPnumeric2 unique values
0 missing
CATS2D_01_ANnumeric3 unique values
0 missing
CATS2D_01_DNnumeric3 unique values
0 missing
CATS2D_01_LLnumeric5 unique values
0 missing
CATS2D_01_NLnumeric3 unique values
0 missing
CATS2D_02_AAnumeric2 unique values
0 missing
CATS2D_02_ALnumeric4 unique values
0 missing
CATS2D_02_ANnumeric2 unique values
0 missing
CATS2D_02_DAnumeric3 unique values
0 missing
CATS2D_02_DLnumeric4 unique values
0 missing
CATS2D_02_DNnumeric3 unique values
0 missing
CATS2D_02_DPnumeric2 unique values
0 missing
CATS2D_02_LLnumeric4 unique values
0 missing
CATS2D_02_NLnumeric4 unique values
0 missing
CATS2D_02_PLnumeric2 unique values
0 missing
CATS2D_02_PNnumeric2 unique values
0 missing
CATS2D_03_AAnumeric2 unique values
0 missing
CATS2D_03_ALnumeric4 unique values
0 missing
CATS2D_03_APnumeric2 unique values
0 missing
CATS2D_03_DAnumeric3 unique values
0 missing
CATS2D_03_DDnumeric3 unique values
0 missing
CATS2D_03_DLnumeric4 unique values
0 missing
CATS2D_03_DNnumeric2 unique values
0 missing
CATS2D_03_DPnumeric2 unique values
0 missing
CATS2D_03_LLnumeric3 unique values
0 missing
CATS2D_03_NLnumeric3 unique values
0 missing
CATS2D_03_NNnumeric2 unique values
0 missing
CATS2D_03_PLnumeric3 unique values
0 missing
CATS2D_04_ALnumeric4 unique values
0 missing
CATS2D_04_ANnumeric3 unique values
0 missing
CATS2D_04_DAnumeric2 unique values
0 missing
CATS2D_04_DDnumeric2 unique values
0 missing
CATS2D_04_DLnumeric6 unique values
0 missing
CATS2D_04_DNnumeric2 unique values
0 missing
CATS2D_04_LLnumeric3 unique values
0 missing
CATS2D_04_NLnumeric3 unique values
0 missing
CATS2D_04_NNnumeric2 unique values
0 missing
CATS2D_04_PLnumeric2 unique values
0 missing
CATS2D_04_PNnumeric2 unique values
0 missing
CATS2D_05_AAnumeric2 unique values
0 missing
CATS2D_05_ALnumeric3 unique values
0 missing
CATS2D_05_ANnumeric2 unique values
0 missing
CATS2D_05_APnumeric2 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_DNnumeric2 unique values
0 missing
CATS2D_05_DPnumeric2 unique values
0 missing
CATS2D_05_LLnumeric3 unique values
0 missing
CATS2D_05_NLnumeric3 unique values
0 missing
CATS2D_05_NNnumeric2 unique values
0 missing
CATS2D_05_PLnumeric3 unique values
0 missing
CATS2D_05_PNnumeric2 unique values
0 missing
CATS2D_06_AAnumeric2 unique values
0 missing
CATS2D_06_ALnumeric3 unique values
0 missing
CATS2D_06_ANnumeric2 unique values
0 missing
CATS2D_06_APnumeric2 unique values
0 missing
CATS2D_06_DAnumeric2 unique values
0 missing
CATS2D_06_DDnumeric2 unique values
0 missing
CATS2D_06_DLnumeric3 unique values
0 missing
CATS2D_06_DNnumeric2 unique values
0 missing
CATS2D_06_DPnumeric2 unique values
0 missing
CATS2D_06_LLnumeric2 unique values
0 missing
CATS2D_06_NLnumeric2 unique values
0 missing
CATS2D_06_NNnumeric2 unique values
0 missing
CATS2D_06_PLnumeric2 unique values
0 missing
CATS2D_06_PNnumeric2 unique values
0 missing
CATS2D_07_AAnumeric2 unique values
0 missing
CATS2D_07_ALnumeric2 unique values
0 missing
CATS2D_07_ANnumeric2 unique values
0 missing
CATS2D_07_APnumeric2 unique values
0 missing
CATS2D_07_DAnumeric2 unique values
0 missing
CATS2D_07_DDnumeric2 unique values
0 missing
CATS2D_07_DLnumeric2 unique values
0 missing
CATS2D_07_DNnumeric2 unique values
0 missing
CATS2D_07_DPnumeric2 unique values
0 missing
CATS2D_07_LLnumeric2 unique values
0 missing
CATS2D_07_NLnumeric2 unique values
0 missing
CATS2D_08_AAnumeric2 unique values
0 missing
CATS2D_08_ALnumeric2 unique values
0 missing
CATS2D_08_DAnumeric2 unique values
0 missing
CATS2D_08_DDnumeric2 unique values
0 missing
CATS2D_08_DLnumeric2 unique values
0 missing
CATS2D_08_NLnumeric2 unique values
0 missing
CATS2D_08_NNnumeric2 unique values
0 missing
CATS2D_09_ALnumeric2 unique values
0 missing
CATS2D_09_ANnumeric2 unique values
0 missing
CATS2D_09_DLnumeric2 unique values
0 missing
CATS2D_09_DNnumeric2 unique values
0 missing
CATS2D_09_NNnumeric2 unique values
0 missing
CENTnumeric8 unique values
0 missing
Chi0_AEA.bo.numeric8 unique values
0 missing
Chi0_AEA.dm.numeric8 unique values
0 missing
Chi0_AEA.ed.numeric8 unique values
0 missing
Chi0_AEA.ri.numeric8 unique values
0 missing
Chi0_EAnumeric8 unique values
0 missing
Chi0_EA.bo.numeric8 unique values
0 missing
Chi0_EA.dm.numeric7 unique values
0 missing
Chi0_EA.ed.numeric8 unique values
0 missing
Chi0_EA.ri.numeric8 unique values
0 missing
Chi1_AEA.bo.numeric8 unique values
0 missing
Chi1_AEA.dm.numeric8 unique values
0 missing
Chi1_AEA.ed.numeric8 unique values
0 missing
Chi1_AEA.ri.numeric8 unique values
0 missing
Chi1_EAnumeric8 unique values
0 missing
Chi1_EA.bo.numeric8 unique values
0 missing
Chi1_EA.dm.numeric7 unique values
0 missing
Chi1_EA.ed.numeric8 unique values
0 missing
Chi1_EA.ri.numeric8 unique values
0 missing
CIC0numeric7 unique values
0 missing
CIC1numeric8 unique values
0 missing
CIC2numeric8 unique values
0 missing

62 properties

10
Number of instances (rows) of the dataset.
347
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.
346
Number of numeric attributes.
1
Number of nominal attributes.
0.38
Second quartile (Median) of kurtosis among attributes of the numeric type.
34.7
Number of attributes divided by the number of instances.
Average number of distinct values among the attributes of the nominal type.
0.86
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.
1.18
Mean skewness among attributes of the numeric type.
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
Percentage of instances belonging to the most frequent class.
3.87
Mean standard deviation of attributes of the numeric type.
1
Second quartile (Median) of skewness among attributes of the numeric type.
Number of instances belonging to the most frequent class.
Minimal entropy among attributes.
0
Percentage of binary attributes.
0.79
Second quartile (Median) of standard deviation of attributes of the numeric type.
Maximum entropy among attributes.
-2.57
Minimum kurtosis among attributes of the numeric type.
-1.6
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
10
Maximum kurtosis among attributes of the numeric type.
Minimal mutual information between the nominal attributes and the target attribute.
0
Percentage of missing values.
5.96
Third quartile of kurtosis among attributes of the numeric type.
141.5
Maximum of means among attributes of the numeric type.
The minimal number of distinct values among attributes of the nominal type.
99.71
Percentage of numeric attributes.
3.01
Third quartile of means among attributes of the numeric type.
Maximum mutual information between the nominal attributes and the target attribute.
-3.16
Minimum skewness among attributes of the numeric type.
0.29
Percentage of nominal attributes.
Third quartile of mutual information between the nominal attributes and the target attribute.
The maximum number of distinct values among attributes of the nominal type.
0.03
Minimum standard deviation of attributes of the numeric type.
First quartile of entropy among attributes.
2.27
Third quartile of skewness among attributes of the numeric type.
3.16
Maximum skewness among attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
-0.98
First quartile of kurtosis among attributes of the numeric type.
1.28
Third quartile of standard deviation of attributes of the numeric type.
197.97
Maximum standard deviation of attributes of the numeric type.
Number of instances belonging to the least frequent class.
0.2
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
Average entropy of the attributes.
0
Number of binary attributes.
First quartile of mutual information between the nominal attributes and the target attribute.
2.47
Mean kurtosis among attributes of the numeric type.
0.36
First quartile of skewness among attributes of the numeric type.
4.15
Mean of means among attributes of the numeric type.
0.39
First quartile of standard deviation of attributes of the numeric type.
0.26
Average class difference between consecutive instances.
Average mutual information between the nominal attributes and the target attribute.
Second quartile (Median) of entropy among attributes.
Entropy of the target attribute values.
An estimate of the amount of irrelevant information in the attributes regarding the class. Equals (MeanAttributeEntropy - MeanMutualInformation) divided by MeanMutualInformation.

12 tasks

1 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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