Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5530

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5530

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: CHEMBL5530 (TID: 100117), and it has 35 rows and 368 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.

370 features

pXC50 (target)numeric35 unique values
0 missing
molecule_id (row identifier)nominal35 unique values
0 missing
DLS_05numeric3 unique values
0 missing
AACnumeric27 unique values
0 missing
DLS_06numeric2 unique values
0 missing
AECCnumeric29 unique values
0 missing
DLS_consnumeric11 unique values
0 missing
ALOGPnumeric31 unique values
0 missing
Dznumeric26 unique values
0 missing
ALOGP2numeric31 unique values
0 missing
ECCnumeric27 unique values
0 missing
AMRnumeric31 unique values
0 missing
Eig01_AEA.bo.numeric23 unique values
0 missing
AMWnumeric29 unique values
0 missing
Eig01_AEA.dm.numeric21 unique values
0 missing
ARRnumeric21 unique values
0 missing
Eig01_AEA.ed.numeric22 unique values
0 missing
ATS1enumeric29 unique values
0 missing
Eig01_AEA.ri.numeric25 unique values
0 missing
ATS1inumeric28 unique values
0 missing
Eig01_EAnumeric23 unique values
0 missing
ATS1mnumeric28 unique values
0 missing
Eig01_EA.bo.numeric23 unique values
0 missing
ATS1pnumeric29 unique values
0 missing
Eig01_EA.dm.numeric16 unique values
0 missing
ATS1snumeric32 unique values
0 missing
Eig01_EA.ed.numeric24 unique values
0 missing
ATS1vnumeric29 unique values
0 missing
Eig01_EA.ri.numeric26 unique values
0 missing
ATS2enumeric31 unique values
0 missing
Eig02_AEA.bo.numeric28 unique values
0 missing
ATS2inumeric31 unique values
0 missing
Eig02_AEA.dm.numeric24 unique values
0 missing
ATS2mnumeric31 unique values
0 missing
Eig02_AEA.ed.numeric24 unique values
0 missing
ATS2pnumeric30 unique values
0 missing
Eig02_AEA.ri.numeric28 unique values
0 missing
ATS2snumeric32 unique values
0 missing
Eig02_EAnumeric27 unique values
0 missing
ATS2vnumeric31 unique values
0 missing
Eig02_EA.bo.numeric27 unique values
0 missing
ATS3enumeric32 unique values
0 missing
Eig02_EA.dm.numeric14 unique values
0 missing
ATS3inumeric29 unique values
0 missing
Eig02_EA.ed.numeric27 unique values
0 missing
ATS3mnumeric30 unique values
0 missing
Eig02_EA.ri.numeric32 unique values
0 missing
ATS3pnumeric32 unique values
0 missing
Eig03_AEA.bo.numeric29 unique values
0 missing
ATS3snumeric35 unique values
0 missing
Eig03_AEA.dm.numeric30 unique values
0 missing
ATS3vnumeric32 unique values
0 missing
Eig03_AEA.ed.numeric27 unique values
0 missing
ATS4enumeric33 unique values
0 missing
Eig03_AEA.ri.numeric34 unique values
0 missing
ATS4inumeric33 unique values
0 missing
Eig03_EAnumeric30 unique values
0 missing
ATS4mnumeric33 unique values
0 missing
Eig03_EA.bo.numeric29 unique values
0 missing
ATS4pnumeric34 unique values
0 missing
Eig03_EA.dm.numeric10 unique values
0 missing
ATS4snumeric35 unique values
0 missing
Eig03_EA.ed.numeric29 unique values
0 missing
ATS4vnumeric35 unique values
0 missing
Eig03_EA.ri.numeric31 unique values
0 missing
ATS5enumeric34 unique values
0 missing
Eig04_AEA.bo.numeric27 unique values
0 missing
ATS5inumeric35 unique values
0 missing
Eig04_AEA.dm.numeric34 unique values
0 missing
ATS5mnumeric34 unique values
0 missing
Eig04_AEA.ed.numeric26 unique values
0 missing
ATS5pnumeric35 unique values
0 missing
Eig04_AEA.ri.numeric33 unique values
0 missing
ATS5snumeric35 unique values
0 missing
Eig04_EAnumeric29 unique values
0 missing
ATS5vnumeric32 unique values
0 missing
Eig04_EA.bo.numeric26 unique values
0 missing
ATS6enumeric34 unique values
0 missing
Eig04_EA.dm.numeric8 unique values
0 missing
ATS6inumeric35 unique values
0 missing
Eig04_EA.ed.numeric29 unique values
0 missing
ATS6mnumeric35 unique values
0 missing
Eig04_EA.ri.numeric32 unique values
0 missing
ATS6pnumeric35 unique values
0 missing
Eig05_AEA.bo.numeric29 unique values
0 missing
ATS6snumeric34 unique values
0 missing
Eig05_AEA.dm.numeric33 unique values
0 missing
ATS6vnumeric35 unique values
0 missing
Eig05_AEA.ed.numeric29 unique values
0 missing
ATS7enumeric35 unique values
0 missing
Eig05_AEA.ri.numeric34 unique values
0 missing
ATS7inumeric34 unique values
0 missing
Eig05_EAnumeric30 unique values
0 missing
ATS7mnumeric35 unique values
0 missing
Eig05_EA.bo.numeric29 unique values
0 missing
ATS7pnumeric35 unique values
0 missing
Eig05_EA.dm.numeric6 unique values
0 missing
ATS7snumeric34 unique values
0 missing
Eig05_EA.ed.numeric31 unique values
0 missing
ATS7vnumeric34 unique values
0 missing
Eig05_EA.ri.numeric34 unique values
0 missing
ATS8enumeric34 unique values
0 missing
Eig06_AEA.bo.numeric29 unique values
0 missing
ATS8inumeric35 unique values
0 missing
Eig06_AEA.dm.numeric28 unique values
0 missing
ATS8mnumeric35 unique values
0 missing
Eig06_AEA.ed.numeric28 unique values
0 missing
ATS8pnumeric34 unique values
0 missing
Eig06_AEA.ri.numeric33 unique values
0 missing
ATS8snumeric34 unique values
0 missing
Eig06_EAnumeric29 unique values
0 missing
ATS8vnumeric34 unique values
0 missing
Eig06_EA.bo.numeric30 unique values
0 missing
ATSC1enumeric29 unique values
0 missing
Eig06_EA.dm.numeric4 unique values
0 missing
ATSC1inumeric28 unique values
0 missing
Eig06_EA.ed.numeric29 unique values
0 missing
ATSC1mnumeric29 unique values
0 missing
Eig06_EA.ri.numeric33 unique values
0 missing
ATSC1pnumeric29 unique values
0 missing
Eig07_AEA.bo.numeric28 unique values
0 missing
ATSC1snumeric32 unique values
0 missing
Eig07_AEA.dm.numeric27 unique values
0 missing
ATSC1vnumeric29 unique values
0 missing
Eig07_AEA.ed.numeric29 unique values
0 missing
ATSC2enumeric29 unique values
0 missing
Eig07_AEA.ri.numeric32 unique values
0 missing
ATSC2inumeric31 unique values
0 missing
Eig07_EAnumeric28 unique values
0 missing
ATSC2mnumeric31 unique values
0 missing
Eig07_EA.bo.numeric25 unique values
0 missing
ATSC2pnumeric31 unique values
0 missing
Eig07_EA.dm.numeric2 unique values
0 missing
ATSC2snumeric35 unique values
0 missing
Eig07_EA.ed.numeric29 unique values
0 missing
ATSC2vnumeric31 unique values
0 missing
Eig07_EA.ri.numeric32 unique values
0 missing
ATSC3enumeric32 unique values
0 missing
Eig08_AEA.bo.numeric27 unique values
0 missing
ATSC3inumeric31 unique values
0 missing
Eig08_AEA.dm.numeric30 unique values
0 missing
ATSC3mnumeric32 unique values
0 missing
Eig08_AEA.ed.numeric29 unique values
0 missing
ATSC3pnumeric32 unique values
0 missing
Eig08_AEA.ri.numeric26 unique values
0 missing
ATSC3snumeric35 unique values
0 missing
Eig08_EAnumeric24 unique values
0 missing
ATSC3vnumeric31 unique values
0 missing
Eig08_EA.bo.numeric27 unique values
0 missing
ATSC4enumeric33 unique values
0 missing
Eig08_EA.ed.numeric30 unique values
0 missing
ATSC4inumeric34 unique values
0 missing
Eig08_EA.ri.numeric31 unique values
0 missing
ATSC4mnumeric35 unique values
0 missing
Eig09_AEA.bo.numeric24 unique values
0 missing
ATSC4pnumeric35 unique values
0 missing
Eig09_AEA.dm.numeric27 unique values
0 missing
ATSC4snumeric35 unique values
0 missing
Eig09_AEA.ed.numeric25 unique values
0 missing
ATSC4vnumeric35 unique values
0 missing
Eig09_AEA.ri.numeric25 unique values
0 missing
ATSC5enumeric35 unique values
0 missing
Eig09_EAnumeric23 unique values
0 missing
ATSC5inumeric35 unique values
0 missing
Eig09_EA.bo.numeric23 unique values
0 missing
ATSC5mnumeric35 unique values
0 missing
Eig09_EA.ed.numeric29 unique values
0 missing
ATSC5pnumeric35 unique values
0 missing
Eig09_EA.ri.numeric24 unique values
0 missing
ATSC5snumeric35 unique values
0 missing
Eig10_AEA.bo.numeric23 unique values
0 missing
ATSC5vnumeric35 unique values
0 missing
Eig10_AEA.dm.numeric30 unique values
0 missing
ATSC6enumeric35 unique values
0 missing
Eig10_AEA.ed.numeric22 unique values
0 missing
ATSC6inumeric35 unique values
0 missing
Eig10_AEA.ri.numeric26 unique values
0 missing
ATSC6mnumeric35 unique values
0 missing
Eig10_EAnumeric20 unique values
0 missing
ATSC6pnumeric34 unique values
0 missing
Eig10_EA.bo.numeric24 unique values
0 missing
ATSC6snumeric35 unique values
0 missing
Eig10_EA.ed.numeric24 unique values
0 missing
ATSC6vnumeric35 unique values
0 missing
Eig10_EA.ri.numeric26 unique values
0 missing
ATSC7enumeric35 unique values
0 missing
Eig11_AEA.bo.numeric22 unique values
0 missing
ATSC7inumeric32 unique values
0 missing
Eig11_AEA.dm.numeric31 unique values
0 missing
ATSC7mnumeric35 unique values
0 missing
Eig11_AEA.ed.numeric23 unique values
0 missing
ATSC7pnumeric35 unique values
0 missing
Eig11_AEA.ri.numeric27 unique values
0 missing
ATSC7snumeric35 unique values
0 missing
Eig11_EAnumeric22 unique values
0 missing
ATSC7vnumeric35 unique values
0 missing
Eig11_EA.bo.numeric24 unique values
0 missing
ATSC8enumeric35 unique values
0 missing
Eig11_EA.ed.numeric24 unique values
0 missing
ATSC8inumeric35 unique values
0 missing
Eig11_EA.ri.numeric28 unique values
0 missing
ATSC8mnumeric35 unique values
0 missing
Eig12_AEA.bo.numeric23 unique values
0 missing
ATSC8pnumeric35 unique values
0 missing
Eig12_AEA.dm.numeric26 unique values
0 missing
ATSC8snumeric35 unique values
0 missing
Eig12_AEA.ed.numeric24 unique values
0 missing
ATSC8vnumeric35 unique values
0 missing
Eig12_AEA.ri.numeric27 unique values
0 missing
BACnumeric17 unique values
0 missing
Eig12_EAnumeric19 unique values
0 missing
BBInumeric20 unique values
0 missing
Eig12_EA.bo.numeric20 unique values
0 missing
BIC0numeric26 unique values
0 missing
Eig12_EA.ed.numeric22 unique values
0 missing
BIC1numeric27 unique values
0 missing
Eig12_EA.ri.numeric24 unique values
0 missing
BIC2numeric31 unique values
0 missing
Eig13_AEA.bo.numeric24 unique values
0 missing
BIC3numeric30 unique values
0 missing
Eig13_AEA.dm.numeric26 unique values
0 missing
BIC4numeric28 unique values
0 missing
Eig13_AEA.ed.numeric28 unique values
0 missing
BIC5numeric27 unique values
0 missing
Eig13_AEA.ri.numeric30 unique values
0 missing
BIDnumeric23 unique values
0 missing
Eig13_EAnumeric26 unique values
0 missing
BLInumeric31 unique values
0 missing
BLTA96numeric24 unique values
0 missing
BLTD48numeric24 unique values
0 missing
BLTF96numeric24 unique values
0 missing
Br.094numeric2 unique values
0 missing
Br.095numeric2 unique values
0 missing
C.numeric20 unique values
0 missing
C.001numeric4 unique values
0 missing
C.002numeric5 unique values
0 missing
C.003numeric3 unique values
0 missing
C.004numeric2 unique values
0 missing
C.005numeric3 unique values
0 missing
C.006numeric5 unique values
0 missing
C.007numeric2 unique values
0 missing
C.008numeric2 unique values
0 missing
C.012numeric2 unique values
0 missing
C.014numeric2 unique values
0 missing
C.016numeric2 unique values
0 missing
C.019numeric2 unique values
0 missing
C.021numeric2 unique values
0 missing
C.022numeric2 unique values
0 missing
C.024numeric10 unique values
0 missing
C.025numeric4 unique values
0 missing
C.026numeric5 unique values
0 missing
C.027numeric3 unique values
0 missing
C.028numeric2 unique values
0 missing
C.029numeric3 unique values
0 missing
C.032numeric2 unique values
0 missing
C.033numeric2 unique values
0 missing
C.034numeric3 unique values
0 missing
C.035numeric2 unique values
0 missing
C.037numeric2 unique values
0 missing
C.039numeric2 unique values
0 missing
C.040numeric3 unique values
0 missing
C.041numeric3 unique values
0 missing
C.043numeric2 unique values
0 missing
C.044numeric3 unique values
0 missing
CATS2D_01_AAnumeric3 unique values
0 missing
CATS2D_01_ANnumeric2 unique values
0 missing
CATS2D_01_DAnumeric2 unique values
0 missing
CATS2D_01_DNnumeric2 unique values
0 missing
CATS2D_01_LLnumeric13 unique values
0 missing
CATS2D_01_NLnumeric2 unique values
0 missing
CATS2D_02_AAnumeric5 unique values
0 missing
CATS2D_02_ALnumeric9 unique values
0 missing
CATS2D_02_DAnumeric3 unique values
0 missing
CATS2D_02_DDnumeric2 unique values
0 missing
CATS2D_02_DLnumeric5 unique values
0 missing
CATS2D_02_LLnumeric13 unique values
0 missing
CATS2D_02_NLnumeric3 unique values
0 missing
CATS2D_03_AAnumeric4 unique values
0 missing
CATS2D_03_ALnumeric10 unique values
0 missing
CATS2D_03_DAnumeric3 unique values
0 missing
CATS2D_03_DLnumeric7 unique values
0 missing
CATS2D_03_LLnumeric10 unique values
0 missing
CATS2D_03_NLnumeric2 unique values
0 missing
CATS2D_04_AAnumeric2 unique values
0 missing
CATS2D_04_ALnumeric10 unique values
0 missing
CATS2D_04_ANnumeric2 unique values
0 missing
CATS2D_04_DAnumeric4 unique values
0 missing
CATS2D_04_DLnumeric6 unique values
0 missing
CATS2D_04_LLnumeric8 unique values
0 missing
CATS2D_04_NLnumeric2 unique values
0 missing
CATS2D_05_AAnumeric5 unique values
0 missing
CATS2D_05_ALnumeric11 unique values
0 missing
CATS2D_05_ANnumeric2 unique values
0 missing
CATS2D_05_DAnumeric3 unique values
0 missing
CATS2D_05_DDnumeric2 unique values
0 missing
CATS2D_05_DLnumeric6 unique values
0 missing
CATS2D_05_LLnumeric10 unique values
0 missing
CATS2D_06_AAnumeric4 unique values
0 missing
CATS2D_06_ALnumeric10 unique values
0 missing
CATS2D_06_ANnumeric2 unique values
0 missing
CATS2D_06_DAnumeric3 unique values
0 missing
CATS2D_06_DLnumeric5 unique values
0 missing
CATS2D_06_LLnumeric9 unique values
0 missing
CATS2D_07_AAnumeric5 unique values
0 missing
CATS2D_07_ALnumeric10 unique values
0 missing
CATS2D_07_DAnumeric3 unique values
0 missing
CATS2D_07_DLnumeric3 unique values
0 missing
CATS2D_07_LLnumeric9 unique values
0 missing
CATS2D_07_NLnumeric2 unique values
0 missing
CATS2D_08_AAnumeric4 unique values
0 missing
CATS2D_08_ALnumeric9 unique values
0 missing
CATS2D_08_ANnumeric2 unique values
0 missing
CATS2D_08_DAnumeric3 unique values
0 missing
CATS2D_08_DLnumeric3 unique values
0 missing
CATS2D_08_DNnumeric2 unique values
0 missing
CATS2D_08_LLnumeric10 unique values
0 missing
CATS2D_08_NLnumeric3 unique values
0 missing
CATS2D_09_AAnumeric3 unique values
0 missing
CATS2D_09_ALnumeric8 unique values
0 missing
CATS2D_09_DAnumeric2 unique values
0 missing
CATS2D_09_DDnumeric2 unique values
0 missing
CATS2D_09_DLnumeric4 unique values
0 missing
CATS2D_09_LLnumeric11 unique values
0 missing
CATS2D_09_NLnumeric2 unique values
0 missing
CENTnumeric31 unique values
0 missing
Chi0_AEA.bo.numeric28 unique values
0 missing
Chi0_AEA.dm.numeric28 unique values
0 missing
Chi0_AEA.ed.numeric28 unique values
0 missing
Chi0_AEA.ri.numeric28 unique values
0 missing
Chi0_EAnumeric28 unique values
0 missing
Chi0_EA.bo.numeric28 unique values
0 missing
Chi0_EA.dm.numeric30 unique values
0 missing
Chi0_EA.ed.numeric31 unique values
0 missing
Chi0_EA.ri.numeric32 unique values
0 missing
Chi1_AEA.bo.numeric31 unique values
0 missing
Chi1_AEA.dm.numeric31 unique values
0 missing
Chi1_AEA.ed.numeric31 unique values
0 missing
Chi1_AEA.ri.numeric31 unique values
0 missing
Chi1_EAnumeric31 unique values
0 missing
Chi1_EA.bo.numeric31 unique values
0 missing
Chi1_EA.dm.numeric31 unique values
0 missing
Chi1_EA.ed.numeric31 unique values
0 missing
Chi1_EA.ri.numeric35 unique values
0 missing
CIC0numeric26 unique values
0 missing
CIC1numeric28 unique values
0 missing
CIC2numeric33 unique values
0 missing
CIC3numeric32 unique values
0 missing
CIC4numeric30 unique values
0 missing
CIC5numeric30 unique values
0 missing
CIDnumeric24 unique values
0 missing
Cl.087numeric2 unique values
0 missing
Cl.089numeric3 unique values
0 missing
Cl.090numeric2 unique values
0 missing
CMC.50numeric2 unique values
0 missing
CMC.80numeric2 unique values
0 missing
CSInumeric29 unique values
0 missing
DBInumeric22 unique values
0 missing
D.Dtr03numeric3 unique values
0 missing
D.Dtr05numeric21 unique values
0 missing
D.Dtr06numeric30 unique values
0 missing
D.Dtr09numeric5 unique values
0 missing
D.Dtr10numeric3 unique values
0 missing
DECCnumeric29 unique values
0 missing
DELSnumeric35 unique values
0 missing
Depressant.50numeric2 unique values
0 missing
Depressant.80numeric2 unique values
0 missing
DLS_01numeric2 unique values
0 missing
DLS_02numeric2 unique values
0 missing
DLS_03numeric2 unique values
0 missing
DLS_04numeric5 unique values
0 missing

62 properties

35
Number of instances (rows) of the dataset.
370
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.
369
Number of numeric attributes.
1
Number of nominal attributes.
Average entropy of the attributes.
Number of instances belonging to the least frequent class.
0.62
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
3.22
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.
10.59
Mean of means among attributes of the numeric type.
-0.48
First quartile of skewness among attributes of the numeric type.
Average mutual information between the nominal attributes and the target attribute.
0.32
First quartile of standard deviation of attributes of the numeric type.
0.48
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.
-0.38
Second quartile (Median) of kurtosis among attributes of the numeric type.
10.57
Number of attributes divided by the number of instances.
0.6
Mean skewness among attributes of the numeric type.
2.43
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.
4.71
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.
-0.06
Second quartile (Median) of skewness among attributes of the numeric type.
Number of instances belonging to the most frequent class.
-2.09
Minimum kurtosis among attributes of the numeric type.
0
Percentage of binary attributes.
0.53
Second quartile (Median) of standard deviation of attributes of the numeric type.
Maximum entropy among attributes.
35
Maximum kurtosis among attributes of the numeric type.
-3.96
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
942.51
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.
1.53
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.
99.73
Percentage of numeric attributes.
4.59
Third quartile of means among attributes of the numeric type.
The maximum number of distinct values among attributes of the nominal type.
-5.92
Minimum skewness among attributes of the numeric type.
0.27
Percentage of nominal attributes.
Third quartile of mutual information between the nominal attributes and the target attribute.
5.92
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.
0.95
Third quartile of skewness among attributes of the numeric type.
513.46
Maximum standard deviation of attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
-1.04
First quartile of kurtosis among attributes of the numeric type.
1.5
Third quartile of standard deviation of attributes of the numeric type.

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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