Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5896

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5896

deactivated ARFF Publicly available Visibility: public Uploaded 14-07-2016 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: CHEMBL5896 (TID: 101373), and it has 28 rows and 294 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.

296 features

pXC50 (target)numeric23 unique values
0 missing
molecule_id (row identifier)nominal28 unique values
0 missing
Eig01_EA.ri.numeric17 unique values
0 missing
ATSC2enumeric23 unique values
0 missing
Eig02_AEA.bo.numeric14 unique values
0 missing
ATSC3enumeric24 unique values
0 missing
Eig02_AEA.dm.numeric12 unique values
0 missing
ATSC3snumeric25 unique values
0 missing
Eig02_AEA.ed.numeric14 unique values
0 missing
AACnumeric21 unique values
0 missing
Eig02_AEA.ri.numeric18 unique values
0 missing
AECCnumeric22 unique values
0 missing
Eig02_EAnumeric16 unique values
0 missing
ALOGPnumeric25 unique values
0 missing
Eig02_EA.bo.numeric16 unique values
0 missing
ALOGP2numeric25 unique values
0 missing
Eig02_EA.dm.numeric8 unique values
0 missing
AMRnumeric25 unique values
0 missing
Eig02_EA.ed.numeric17 unique values
0 missing
AMWnumeric22 unique values
0 missing
Eig02_EA.ri.numeric17 unique values
0 missing
ARRnumeric11 unique values
0 missing
Eig03_AEA.bo.numeric19 unique values
0 missing
ATS1enumeric22 unique values
0 missing
Eig03_AEA.dm.numeric13 unique values
0 missing
ATS1inumeric22 unique values
0 missing
Eig03_AEA.ed.numeric16 unique values
0 missing
ATS1mnumeric23 unique values
0 missing
Eig03_AEA.ri.numeric21 unique values
0 missing
ATS1pnumeric23 unique values
0 missing
Eig03_EAnumeric17 unique values
0 missing
ATS1snumeric24 unique values
0 missing
Eig03_EA.bo.numeric16 unique values
0 missing
ATS1vnumeric23 unique values
0 missing
Eig03_EA.dm.numeric6 unique values
0 missing
ATS2enumeric23 unique values
0 missing
Eig03_EA.ed.numeric18 unique values
0 missing
ATS2inumeric23 unique values
0 missing
Eig03_EA.ri.numeric21 unique values
0 missing
ATS2mnumeric24 unique values
0 missing
Eig04_AEA.bo.numeric23 unique values
0 missing
ATS2pnumeric23 unique values
0 missing
Eig04_AEA.dm.numeric19 unique values
0 missing
ATS2snumeric23 unique values
0 missing
Eig04_AEA.ed.numeric21 unique values
0 missing
ATS2vnumeric24 unique values
0 missing
Eig04_AEA.ri.numeric26 unique values
0 missing
ATS3enumeric24 unique values
0 missing
Eig04_EAnumeric23 unique values
0 missing
ATS3inumeric24 unique values
0 missing
Eig04_EA.bo.numeric24 unique values
0 missing
ATS3mnumeric24 unique values
0 missing
Eig04_EA.dm.numeric8 unique values
0 missing
ATS3pnumeric24 unique values
0 missing
Eig04_EA.ed.numeric23 unique values
0 missing
ATS3snumeric24 unique values
0 missing
Eig04_EA.ri.numeric26 unique values
0 missing
ATS3vnumeric23 unique values
0 missing
Eig05_AEA.bo.numeric24 unique values
0 missing
ATS4enumeric23 unique values
0 missing
Eig05_AEA.dm.numeric24 unique values
0 missing
ATS4inumeric25 unique values
0 missing
Eig05_AEA.ed.numeric23 unique values
0 missing
ATS4mnumeric25 unique values
0 missing
Eig05_AEA.ri.numeric26 unique values
0 missing
ATS4pnumeric25 unique values
0 missing
Eig05_EAnumeric22 unique values
0 missing
ATS4snumeric25 unique values
0 missing
Eig05_EA.bo.numeric24 unique values
0 missing
ATS4vnumeric25 unique values
0 missing
Eig05_EA.dm.numeric7 unique values
0 missing
ATS5enumeric23 unique values
0 missing
Eig05_EA.ed.numeric23 unique values
0 missing
ATS5inumeric23 unique values
0 missing
Eig05_EA.ri.numeric26 unique values
0 missing
ATS5mnumeric24 unique values
0 missing
Eig06_AEA.bo.numeric23 unique values
0 missing
ATS5pnumeric24 unique values
0 missing
Eig06_AEA.dm.numeric25 unique values
0 missing
ATS5snumeric24 unique values
0 missing
ATS5vnumeric24 unique values
0 missing
ATS6enumeric24 unique values
0 missing
ATS6inumeric24 unique values
0 missing
ATS6mnumeric24 unique values
0 missing
ATS6pnumeric24 unique values
0 missing
ATS6snumeric24 unique values
0 missing
ATS6vnumeric24 unique values
0 missing
ATS7enumeric23 unique values
0 missing
ATS7inumeric23 unique values
0 missing
ATS7mnumeric23 unique values
0 missing
ATS7pnumeric23 unique values
0 missing
ATS7snumeric23 unique values
0 missing
ATS7vnumeric23 unique values
0 missing
ATS8enumeric22 unique values
0 missing
ATS8inumeric22 unique values
0 missing
ATS8mnumeric22 unique values
0 missing
ATS8pnumeric21 unique values
0 missing
ATS8snumeric23 unique values
0 missing
ATS8vnumeric22 unique values
0 missing
ATSC1enumeric22 unique values
0 missing
ATSC1inumeric23 unique values
0 missing
ATSC1mnumeric23 unique values
0 missing
ATSC1pnumeric23 unique values
0 missing
ATSC1snumeric23 unique values
0 missing
ATSC1vnumeric23 unique values
0 missing
ATSC2inumeric23 unique values
0 missing
ATSC2mnumeric24 unique values
0 missing
ATSC2pnumeric24 unique values
0 missing
ATSC2snumeric24 unique values
0 missing
ATSC2vnumeric24 unique values
0 missing
ATSC3inumeric24 unique values
0 missing
ATSC3mnumeric24 unique values
0 missing
ATSC3pnumeric23 unique values
0 missing
ATSC3vnumeric24 unique values
0 missing
ATSC4enumeric24 unique values
0 missing
ATSC4inumeric25 unique values
0 missing
ATSC4mnumeric25 unique values
0 missing
ATSC4pnumeric25 unique values
0 missing
ATSC4snumeric25 unique values
0 missing
ATSC4vnumeric25 unique values
0 missing
ATSC5enumeric24 unique values
0 missing
ATSC5inumeric24 unique values
0 missing
ATSC5mnumeric24 unique values
0 missing
ATSC5pnumeric24 unique values
0 missing
ATSC5snumeric25 unique values
0 missing
ATSC5vnumeric24 unique values
0 missing
ATSC6enumeric24 unique values
0 missing
ATSC6inumeric24 unique values
0 missing
ATSC6mnumeric24 unique values
0 missing
ATSC6pnumeric24 unique values
0 missing
ATSC6snumeric25 unique values
0 missing
ATSC6vnumeric24 unique values
0 missing
ATSC7enumeric24 unique values
0 missing
ATSC7inumeric24 unique values
0 missing
ATSC7mnumeric24 unique values
0 missing
ATSC7pnumeric24 unique values
0 missing
ATSC7snumeric25 unique values
0 missing
ATSC7vnumeric24 unique values
0 missing
ATSC8enumeric23 unique values
0 missing
ATSC8inumeric23 unique values
0 missing
ATSC8mnumeric23 unique values
0 missing
ATSC8pnumeric23 unique values
0 missing
ATSC8snumeric24 unique values
0 missing
ATSC8vnumeric23 unique values
0 missing
BACnumeric19 unique values
0 missing
BBInumeric17 unique values
0 missing
BIC0numeric19 unique values
0 missing
BIC1numeric23 unique values
0 missing
BIC2numeric23 unique values
0 missing
BIC3numeric23 unique values
0 missing
BIC4numeric22 unique values
0 missing
BIC5numeric21 unique values
0 missing
BIDnumeric20 unique values
0 missing
BLInumeric24 unique values
0 missing
BLTA96numeric22 unique values
0 missing
BLTD48numeric22 unique values
0 missing
BLTF96numeric22 unique values
0 missing
Br.094numeric2 unique values
0 missing
C.numeric19 unique values
0 missing
C.001numeric3 unique values
0 missing
C.002numeric12 unique values
0 missing
C.004numeric2 unique values
0 missing
C.005numeric3 unique values
0 missing
C.006numeric5 unique values
0 missing
C.008numeric2 unique values
0 missing
C.016numeric2 unique values
0 missing
C.024numeric7 unique values
0 missing
C.025numeric4 unique values
0 missing
C.026numeric4 unique values
0 missing
C.027numeric2 unique values
0 missing
C.028numeric2 unique values
0 missing
C.039numeric2 unique values
0 missing
C.040numeric4 unique values
0 missing
C.041numeric3 unique values
0 missing
CATS2D_01_AAnumeric2 unique values
0 missing
CATS2D_01_ANnumeric3 unique values
0 missing
CATS2D_01_DAnumeric2 unique values
0 missing
CATS2D_01_DNnumeric3 unique values
0 missing
CATS2D_01_LLnumeric15 unique values
0 missing
CATS2D_01_NLnumeric2 unique values
0 missing
CATS2D_02_AAnumeric4 unique values
0 missing
CATS2D_02_ALnumeric7 unique values
0 missing
CATS2D_02_ANnumeric2 unique values
0 missing
CATS2D_02_DAnumeric4 unique values
0 missing
CATS2D_02_DLnumeric4 unique values
0 missing
CATS2D_02_DNnumeric3 unique values
0 missing
CATS2D_02_LLnumeric14 unique values
0 missing
CATS2D_02_NLnumeric4 unique values
0 missing
CATS2D_03_AAnumeric3 unique values
0 missing
CATS2D_03_ALnumeric9 unique values
0 missing
CATS2D_03_ANnumeric2 unique values
0 missing
CATS2D_03_DAnumeric3 unique values
0 missing
CATS2D_03_DDnumeric3 unique values
0 missing
CATS2D_03_DLnumeric5 unique values
0 missing
CATS2D_03_LLnumeric11 unique values
0 missing
CATS2D_03_NLnumeric3 unique values
0 missing
CATS2D_04_AAnumeric2 unique values
0 missing
CATS2D_04_ALnumeric10 unique values
0 missing
CATS2D_04_ANnumeric3 unique values
0 missing
CATS2D_04_DAnumeric2 unique values
0 missing
CATS2D_04_DLnumeric6 unique values
0 missing
CATS2D_04_DNnumeric2 unique values
0 missing
CATS2D_04_LLnumeric8 unique values
0 missing
CATS2D_04_NLnumeric3 unique values
0 missing
CATS2D_04_NNnumeric2 unique values
0 missing
CATS2D_05_AAnumeric4 unique values
0 missing
CATS2D_05_ALnumeric10 unique values
0 missing
CATS2D_05_ANnumeric3 unique values
0 missing
CATS2D_05_DAnumeric4 unique values
0 missing
CATS2D_05_DDnumeric2 unique values
0 missing
CATS2D_05_DLnumeric5 unique values
0 missing
CATS2D_05_DNnumeric3 unique values
0 missing
CATS2D_05_LLnumeric8 unique values
0 missing
CATS2D_05_NLnumeric3 unique values
0 missing
CATS2D_06_AAnumeric3 unique values
0 missing
CATS2D_06_ALnumeric8 unique values
0 missing
CATS2D_06_DAnumeric3 unique values
0 missing
CATS2D_06_DDnumeric3 unique values
0 missing
CATS2D_06_DLnumeric4 unique values
0 missing
CATS2D_06_LLnumeric9 unique values
0 missing
CATS2D_06_NLnumeric3 unique values
0 missing
CATS2D_07_AAnumeric3 unique values
0 missing
CATS2D_07_ALnumeric8 unique values
0 missing
CATS2D_07_ANnumeric2 unique values
0 missing
CATS2D_07_DAnumeric3 unique values
0 missing
CATS2D_07_DLnumeric4 unique values
0 missing
CATS2D_07_LLnumeric10 unique values
0 missing
CATS2D_07_NLnumeric3 unique values
0 missing
CATS2D_08_AAnumeric3 unique values
0 missing
CATS2D_08_ALnumeric7 unique values
0 missing
CATS2D_08_DAnumeric2 unique values
0 missing
CATS2D_08_DLnumeric4 unique values
0 missing
CATS2D_08_LLnumeric10 unique values
0 missing
CATS2D_08_NLnumeric2 unique values
0 missing
CATS2D_09_AAnumeric3 unique values
0 missing
CATS2D_09_ALnumeric5 unique values
0 missing
CATS2D_09_ANnumeric3 unique values
0 missing
CATS2D_09_DAnumeric3 unique values
0 missing
CATS2D_09_DDnumeric2 unique values
0 missing
CATS2D_09_DLnumeric3 unique values
0 missing
CATS2D_09_DNnumeric2 unique values
0 missing
CATS2D_09_LLnumeric8 unique values
0 missing
CATS2D_09_NLnumeric2 unique values
0 missing
CENTnumeric22 unique values
0 missing
Chi0_AEA.bo.numeric22 unique values
0 missing
Chi0_AEA.dm.numeric22 unique values
0 missing
Chi0_AEA.ed.numeric22 unique values
0 missing
Chi0_AEA.ri.numeric22 unique values
0 missing
Chi0_EAnumeric22 unique values
0 missing
Chi0_EA.bo.numeric22 unique values
0 missing
Chi0_EA.dm.numeric19 unique values
0 missing
Chi0_EA.ed.numeric23 unique values
0 missing
Chi0_EA.ri.numeric24 unique values
0 missing
Chi1_AEA.bo.numeric22 unique values
0 missing
Chi1_AEA.dm.numeric22 unique values
0 missing
Chi1_AEA.ed.numeric22 unique values
0 missing
Chi1_AEA.ri.numeric22 unique values
0 missing
Chi1_EAnumeric22 unique values
0 missing
Chi1_EA.bo.numeric22 unique values
0 missing
Chi1_EA.dm.numeric19 unique values
0 missing
Chi1_EA.ed.numeric23 unique values
0 missing
Chi1_EA.ri.numeric26 unique values
0 missing
CIC0numeric21 unique values
0 missing
CIC1numeric23 unique values
0 missing
CIC2numeric23 unique values
0 missing
CIC3numeric24 unique values
0 missing
CIC4numeric21 unique values
0 missing
CIC5numeric21 unique values
0 missing
CIDnumeric22 unique values
0 missing
CMC.50numeric2 unique values
0 missing
CMC.80numeric2 unique values
0 missing
CSInumeric22 unique values
0 missing
DBInumeric18 unique values
0 missing
D.Dtr05numeric3 unique values
0 missing
D.Dtr06numeric12 unique values
0 missing
D.Dtr10numeric3 unique values
0 missing
DECCnumeric22 unique values
0 missing
DELSnumeric25 unique values
0 missing
Depressant.80numeric2 unique values
0 missing
DLS_02numeric4 unique values
0 missing
DLS_03numeric2 unique values
0 missing
DLS_04numeric5 unique values
0 missing
DLS_05numeric3 unique values
0 missing
DLS_06numeric2 unique values
0 missing
DLS_07numeric2 unique values
0 missing
DLS_consnumeric12 unique values
0 missing
Dznumeric22 unique values
0 missing
ECCnumeric22 unique values
0 missing
Eig01_AEA.bo.numeric16 unique values
0 missing
Eig01_AEA.dm.numeric11 unique values
0 missing
Eig01_AEA.ed.numeric13 unique values
0 missing
Eig01_AEA.ri.numeric16 unique values
0 missing
Eig01_EAnumeric14 unique values
0 missing
Eig01_EA.bo.numeric16 unique values
0 missing
Eig01_EA.dm.numeric8 unique values
0 missing
Eig01_EA.ed.numeric13 unique values
0 missing

62 properties

28
Number of instances (rows) of the dataset.
296
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.
295
Number of numeric attributes.
1
Number of nominal attributes.
7.18
Mean standard deviation of 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.
Minimal entropy among attributes.
0
Second quartile (Median) of skewness among attributes of the numeric type.
Number of instances belonging to the most frequent class.
-2.16
Minimum kurtosis among attributes of the numeric type.
0
Percentage of binary attributes.
0.73
Second quartile (Median) of standard deviation of attributes of the numeric type.
Maximum entropy among attributes.
-2.63
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
28
Maximum kurtosis among attributes of the numeric type.
Minimal mutual information between the nominal attributes and the target attribute.
0
Percentage of missing values.
0.54
Third quartile of kurtosis among attributes of the numeric type.
778.43
Maximum of means among attributes of the numeric type.
The minimal number of distinct values among attributes of the nominal type.
99.66
Percentage of numeric attributes.
5.12
Third quartile of means among attributes of the numeric type.
Maximum mutual information between the nominal attributes and the target attribute.
-3.85
Minimum skewness among attributes of the numeric type.
0.34
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.
0.05
Minimum standard deviation of attributes of the numeric type.
First quartile of entropy among attributes.
0.81
Third quartile of skewness among attributes of the numeric type.
5.29
Maximum skewness among attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
-0.74
First quartile of kurtosis among attributes of the numeric type.
2.76
Third quartile of standard deviation of attributes of the numeric type.
623.34
Maximum standard deviation of attributes of the numeric type.
Average entropy of the attributes.
Number of instances belonging to the least frequent class.
0.82
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
1.17
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.
12.08
Mean of means among attributes of the numeric type.
-0.62
First quartile of skewness among attributes of the numeric type.
Average mutual information between the nominal attributes and the target attribute.
0.45
First quartile of standard deviation of attributes of the numeric type.
0.71
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.
-0.29
Second quartile (Median) of kurtosis among attributes of the numeric type.
10.57
Number of attributes divided by the number of instances.
0.19
Mean skewness among attributes of the numeric type.
3.04
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.

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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