Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1287622

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1287622

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: CHEMBL1287622 (TID: 103624), and it has 28 rows and 359 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.

361 features

pXC50 (target)numeric19 unique values
0 missing
molecule_id (row identifier)nominal28 unique values
0 missing
Eig01_EAnumeric23 unique values
0 missing
AACnumeric27 unique values
0 missing
Eig01_EA.bo.numeric23 unique values
0 missing
AECCnumeric28 unique values
0 missing
Eig01_EA.dm.numeric14 unique values
0 missing
ALOGPnumeric27 unique values
0 missing
Eig01_EA.ed.numeric23 unique values
0 missing
ALOGP2numeric27 unique values
0 missing
Eig01_EA.ri.numeric22 unique values
0 missing
AMRnumeric27 unique values
0 missing
Eig02_AEA.bo.numeric22 unique values
0 missing
AMWnumeric27 unique values
0 missing
Eig02_AEA.dm.numeric25 unique values
0 missing
ARRnumeric20 unique values
0 missing
Eig02_AEA.ed.numeric23 unique values
0 missing
ATS1enumeric27 unique values
0 missing
Eig02_AEA.ri.numeric23 unique values
0 missing
ATS1inumeric26 unique values
0 missing
Eig02_EAnumeric22 unique values
0 missing
ATS1mnumeric27 unique values
0 missing
Eig02_EA.bo.numeric23 unique values
0 missing
ATS1pnumeric26 unique values
0 missing
Eig02_EA.dm.numeric9 unique values
0 missing
ATS1snumeric26 unique values
0 missing
Eig02_EA.ed.numeric23 unique values
0 missing
ATS1vnumeric26 unique values
0 missing
Eig02_EA.ri.numeric23 unique values
0 missing
ATS2enumeric27 unique values
0 missing
Eig03_AEA.bo.numeric24 unique values
0 missing
ATS2inumeric25 unique values
0 missing
Eig03_AEA.dm.numeric22 unique values
0 missing
ATS2mnumeric27 unique values
0 missing
Eig03_AEA.ed.numeric23 unique values
0 missing
ATS2pnumeric27 unique values
0 missing
Eig03_AEA.ri.numeric24 unique values
0 missing
ATS2snumeric28 unique values
0 missing
Eig03_EAnumeric24 unique values
0 missing
ATS2vnumeric27 unique values
0 missing
Eig03_EA.bo.numeric23 unique values
0 missing
ATS3enumeric27 unique values
0 missing
Eig03_EA.dm.numeric8 unique values
0 missing
ATS3inumeric27 unique values
0 missing
Eig03_EA.ed.numeric23 unique values
0 missing
ATS3mnumeric27 unique values
0 missing
Eig03_EA.ri.numeric23 unique values
0 missing
ATS3pnumeric28 unique values
0 missing
Eig04_AEA.bo.numeric25 unique values
0 missing
ATS3snumeric28 unique values
0 missing
Eig04_AEA.dm.numeric25 unique values
0 missing
ATS3vnumeric28 unique values
0 missing
Eig04_AEA.ed.numeric24 unique values
0 missing
ATS4enumeric28 unique values
0 missing
Eig04_AEA.ri.numeric25 unique values
0 missing
ATS4inumeric27 unique values
0 missing
Eig04_EAnumeric27 unique values
0 missing
ATS4mnumeric28 unique values
0 missing
Eig04_EA.bo.numeric24 unique values
0 missing
ATS4pnumeric28 unique values
0 missing
Eig04_EA.dm.numeric4 unique values
0 missing
ATS4snumeric27 unique values
0 missing
Eig04_EA.ed.numeric26 unique values
0 missing
ATS4vnumeric28 unique values
0 missing
Eig04_EA.ri.numeric26 unique values
0 missing
ATS5enumeric27 unique values
0 missing
Eig05_AEA.bo.numeric26 unique values
0 missing
ATS5inumeric28 unique values
0 missing
Eig05_AEA.dm.numeric28 unique values
0 missing
ATS5mnumeric28 unique values
0 missing
Eig05_AEA.ed.numeric28 unique values
0 missing
ATS5pnumeric28 unique values
0 missing
Eig05_AEA.ri.numeric27 unique values
0 missing
ATS5snumeric28 unique values
0 missing
Eig05_EAnumeric25 unique values
0 missing
ATS5vnumeric28 unique values
0 missing
Eig05_EA.bo.numeric28 unique values
0 missing
ATS6enumeric28 unique values
0 missing
Eig05_EA.dm.numeric4 unique values
0 missing
ATS6inumeric28 unique values
0 missing
Eig05_EA.ed.numeric28 unique values
0 missing
ATS6mnumeric28 unique values
0 missing
Eig05_EA.ri.numeric28 unique values
0 missing
ATS6pnumeric28 unique values
0 missing
Eig06_AEA.bo.numeric26 unique values
0 missing
ATS6snumeric28 unique values
0 missing
Eig06_AEA.dm.numeric26 unique values
0 missing
ATS6vnumeric28 unique values
0 missing
Eig06_AEA.ed.numeric25 unique values
0 missing
ATS7enumeric28 unique values
0 missing
Eig06_AEA.ri.numeric28 unique values
0 missing
ATS7inumeric27 unique values
0 missing
Eig06_EAnumeric27 unique values
0 missing
ATS7mnumeric28 unique values
0 missing
Eig06_EA.bo.numeric25 unique values
0 missing
ATS7pnumeric28 unique values
0 missing
Eig06_EA.dm.numeric2 unique values
0 missing
ATS7snumeric28 unique values
0 missing
Eig06_EA.ed.numeric28 unique values
0 missing
ATS7vnumeric28 unique values
0 missing
Eig06_EA.ri.numeric28 unique values
0 missing
ATS8enumeric28 unique values
0 missing
Eig07_AEA.bo.numeric26 unique values
0 missing
ATS8inumeric28 unique values
0 missing
Eig07_AEA.dm.numeric23 unique values
0 missing
ATS8mnumeric27 unique values
0 missing
Eig07_AEA.ed.numeric27 unique values
0 missing
ATS8pnumeric28 unique values
0 missing
Eig07_AEA.ri.numeric25 unique values
0 missing
ATS8snumeric27 unique values
0 missing
Eig07_EAnumeric24 unique values
0 missing
ATS8vnumeric28 unique values
0 missing
Eig07_EA.bo.numeric26 unique values
0 missing
ATSC1enumeric23 unique values
0 missing
Eig07_EA.dm.numeric2 unique values
0 missing
ATSC1inumeric26 unique values
0 missing
Eig07_EA.ed.numeric25 unique values
0 missing
ATSC1mnumeric27 unique values
0 missing
Eig07_EA.ri.numeric25 unique values
0 missing
ATSC1pnumeric27 unique values
0 missing
Eig08_AEA.bo.numeric25 unique values
0 missing
ATSC1snumeric28 unique values
0 missing
Eig08_AEA.dm.numeric24 unique values
0 missing
ATSC1vnumeric27 unique values
0 missing
Eig08_AEA.ed.numeric25 unique values
0 missing
ATSC2enumeric27 unique values
0 missing
Eig08_AEA.ri.numeric23 unique values
0 missing
ATSC2inumeric27 unique values
0 missing
Eig08_EAnumeric21 unique values
0 missing
ATSC2mnumeric27 unique values
0 missing
Eig08_EA.bo.numeric24 unique values
0 missing
ATSC2pnumeric27 unique values
0 missing
Eig08_EA.ed.numeric24 unique values
0 missing
ATSC2snumeric28 unique values
0 missing
Eig08_EA.ri.numeric22 unique values
0 missing
ATSC2vnumeric27 unique values
0 missing
Eig09_AEA.bo.numeric24 unique values
0 missing
ATSC3enumeric28 unique values
0 missing
Eig09_AEA.dm.numeric24 unique values
0 missing
ATSC3inumeric27 unique values
0 missing
Eig09_AEA.ed.numeric25 unique values
0 missing
ATSC3mnumeric28 unique values
0 missing
Eig09_AEA.ri.numeric27 unique values
0 missing
ATSC3pnumeric28 unique values
0 missing
Eig09_EAnumeric26 unique values
0 missing
ATSC3snumeric28 unique values
0 missing
Eig09_EA.bo.numeric24 unique values
0 missing
ATSC3vnumeric28 unique values
0 missing
Eig09_EA.ed.numeric27 unique values
0 missing
ATSC4enumeric27 unique values
0 missing
Eig09_EA.ri.numeric27 unique values
0 missing
ATSC4inumeric28 unique values
0 missing
Eig10_AEA.bo.numeric28 unique values
0 missing
ATSC4mnumeric28 unique values
0 missing
Eig10_AEA.dm.numeric28 unique values
0 missing
ATSC4pnumeric28 unique values
0 missing
Eig10_AEA.ed.numeric25 unique values
0 missing
ATSC4snumeric28 unique values
0 missing
Eig10_AEA.ri.numeric26 unique values
0 missing
ATSC4vnumeric28 unique values
0 missing
Eig10_EAnumeric26 unique values
0 missing
ATSC5enumeric27 unique values
0 missing
Eig10_EA.bo.numeric28 unique values
0 missing
ATSC5inumeric28 unique values
0 missing
Eig10_EA.ed.numeric26 unique values
0 missing
ATSC5mnumeric28 unique values
0 missing
Eig10_EA.ri.numeric25 unique values
0 missing
ATSC5pnumeric28 unique values
0 missing
Eig11_AEA.bo.numeric23 unique values
0 missing
ATSC5snumeric28 unique values
0 missing
Eig11_AEA.dm.numeric23 unique values
0 missing
ATSC5vnumeric28 unique values
0 missing
Eig11_AEA.ed.numeric23 unique values
0 missing
ATSC6enumeric26 unique values
0 missing
Eig11_AEA.ri.numeric27 unique values
0 missing
ATSC6inumeric28 unique values
0 missing
Eig11_EAnumeric25 unique values
0 missing
ATSC6mnumeric28 unique values
0 missing
Eig11_EA.bo.numeric28 unique values
0 missing
ATSC6pnumeric28 unique values
0 missing
Eig11_EA.ed.numeric25 unique values
0 missing
ATSC6snumeric28 unique values
0 missing
Eig11_EA.ri.numeric25 unique values
0 missing
ATSC6vnumeric28 unique values
0 missing
Eig12_AEA.bo.numeric23 unique values
0 missing
ATSC7enumeric27 unique values
0 missing
Eig12_AEA.dm.numeric25 unique values
0 missing
ATSC7inumeric28 unique values
0 missing
Eig12_AEA.ed.numeric23 unique values
0 missing
ATSC7mnumeric28 unique values
0 missing
Eig12_AEA.ri.numeric23 unique values
0 missing
ATSC7pnumeric28 unique values
0 missing
Eig12_EAnumeric25 unique values
0 missing
ATSC7snumeric28 unique values
0 missing
Eig12_EA.bo.numeric25 unique values
0 missing
ATSC7vnumeric28 unique values
0 missing
Eig12_EA.dm.numeric2 unique values
0 missing
ATSC8enumeric27 unique values
0 missing
Eig12_EA.ed.numeric27 unique values
0 missing
ATSC8inumeric28 unique values
0 missing
Eig12_EA.ri.numeric27 unique values
0 missing
ATSC8mnumeric28 unique values
0 missing
Eig13_AEA.bo.numeric25 unique values
0 missing
ATSC8pnumeric28 unique values
0 missing
Eig13_AEA.dm.numeric24 unique values
0 missing
ATSC8snumeric28 unique values
0 missing
Eig13_AEA.ed.numeric20 unique values
0 missing
ATSC8vnumeric28 unique values
0 missing
Eig13_AEA.ri.numeric20 unique values
0 missing
BACnumeric19 unique values
0 missing
BBInumeric16 unique values
0 missing
BIC0numeric24 unique values
0 missing
BIC1numeric25 unique values
0 missing
BIC2numeric27 unique values
0 missing
BIC3numeric26 unique values
0 missing
BIC4numeric27 unique values
0 missing
BIC5numeric27 unique values
0 missing
BIDnumeric23 unique values
0 missing
BLInumeric28 unique values
0 missing
BLTA96numeric25 unique values
0 missing
BLTD48numeric24 unique values
0 missing
BLTF96numeric22 unique values
0 missing
Br.094numeric2 unique values
0 missing
C.numeric24 unique values
0 missing
C.001numeric4 unique values
0 missing
C.002numeric6 unique values
0 missing
C.003numeric2 unique values
0 missing
C.004numeric2 unique values
0 missing
C.005numeric3 unique values
0 missing
C.006numeric4 unique values
0 missing
C.008numeric3 unique values
0 missing
C.011numeric2 unique values
0 missing
C.012numeric2 unique values
0 missing
C.022numeric2 unique values
0 missing
C.024numeric8 unique values
0 missing
C.025numeric5 unique values
0 missing
C.026numeric5 unique values
0 missing
C.027numeric3 unique values
0 missing
C.028numeric2 unique values
0 missing
C.033numeric2 unique values
0 missing
C.034numeric2 unique values
0 missing
C.039numeric2 unique values
0 missing
C.040numeric3 unique values
0 missing
C.041numeric2 unique values
0 missing
C.042numeric2 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_LLnumeric12 unique values
0 missing
CATS2D_02_AAnumeric2 unique values
0 missing
CATS2D_02_ALnumeric9 unique values
0 missing
CATS2D_02_DAnumeric5 unique values
0 missing
CATS2D_02_DLnumeric5 unique values
0 missing
CATS2D_02_LLnumeric15 unique values
0 missing
CATS2D_02_PLnumeric2 unique values
0 missing
CATS2D_03_AAnumeric3 unique values
0 missing
CATS2D_03_ALnumeric6 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_DLnumeric7 unique values
0 missing
CATS2D_03_DPnumeric2 unique values
0 missing
CATS2D_03_LLnumeric16 unique values
0 missing
CATS2D_04_AAnumeric4 unique values
0 missing
CATS2D_04_ALnumeric9 unique values
0 missing
CATS2D_04_APnumeric2 unique values
0 missing
CATS2D_04_DAnumeric3 unique values
0 missing
CATS2D_04_DDnumeric2 unique values
0 missing
CATS2D_04_DLnumeric6 unique values
0 missing
CATS2D_04_LLnumeric13 unique values
0 missing
CATS2D_05_AAnumeric4 unique values
0 missing
CATS2D_05_ALnumeric9 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_DPnumeric2 unique values
0 missing
CATS2D_05_LLnumeric11 unique values
0 missing
CATS2D_05_PLnumeric2 unique values
0 missing
CATS2D_06_AAnumeric3 unique values
0 missing
CATS2D_06_ALnumeric7 unique values
0 missing
CATS2D_06_APnumeric2 unique values
0 missing
CATS2D_06_DAnumeric4 unique values
0 missing
CATS2D_06_DDnumeric3 unique values
0 missing
CATS2D_06_DLnumeric7 unique values
0 missing
CATS2D_06_DPnumeric2 unique values
0 missing
CATS2D_06_LLnumeric13 unique values
0 missing
CATS2D_06_PLnumeric2 unique values
0 missing
CATS2D_07_AAnumeric2 unique values
0 missing
CATS2D_07_ALnumeric5 unique values
0 missing
CATS2D_07_DAnumeric2 unique values
0 missing
CATS2D_07_DLnumeric6 unique values
0 missing
CATS2D_07_LLnumeric11 unique values
0 missing
CATS2D_07_PLnumeric2 unique values
0 missing
CATS2D_08_AAnumeric3 unique values
0 missing
CATS2D_08_ALnumeric6 unique values
0 missing
CATS2D_08_DAnumeric3 unique values
0 missing
CATS2D_08_DLnumeric7 unique values
0 missing
CATS2D_08_LLnumeric9 unique values
0 missing
CATS2D_08_PLnumeric2 unique values
0 missing
CATS2D_09_AAnumeric2 unique values
0 missing
CATS2D_09_ALnumeric6 unique values
0 missing
CATS2D_09_DAnumeric3 unique values
0 missing
CATS2D_09_DDnumeric3 unique values
0 missing
CATS2D_09_DLnumeric5 unique values
0 missing
CATS2D_09_LLnumeric6 unique values
0 missing
CATS2D_09_PLnumeric2 unique values
0 missing
CENTnumeric28 unique values
0 missing
Chi0_AEA.bo.numeric27 unique values
0 missing
Chi0_AEA.dm.numeric27 unique values
0 missing
Chi0_AEA.ed.numeric27 unique values
0 missing
Chi0_AEA.ri.numeric27 unique values
0 missing
Chi0_EAnumeric27 unique values
0 missing
Chi0_EA.bo.numeric27 unique values
0 missing
Chi0_EA.dm.numeric28 unique values
0 missing
Chi0_EA.ed.numeric28 unique values
0 missing
Chi0_EA.ri.numeric28 unique values
0 missing
Chi1_AEA.bo.numeric28 unique values
0 missing
Chi1_AEA.dm.numeric28 unique values
0 missing
Chi1_AEA.ed.numeric28 unique values
0 missing
Chi1_AEA.ri.numeric28 unique values
0 missing
Chi1_EAnumeric28 unique values
0 missing
Chi1_EA.bo.numeric28 unique values
0 missing
Chi1_EA.dm.numeric28 unique values
0 missing
Chi1_EA.ed.numeric27 unique values
0 missing
Chi1_EA.ri.numeric27 unique values
0 missing
CIC0numeric27 unique values
0 missing
CIC1numeric26 unique values
0 missing
CIC2numeric28 unique values
0 missing
CIC3numeric28 unique values
0 missing
CIC4numeric28 unique values
0 missing
CIC5numeric28 unique values
0 missing
CIDnumeric25 unique values
0 missing
Cl.089numeric2 unique values
0 missing
CMC.50numeric2 unique values
0 missing
CMC.80numeric2 unique values
0 missing
CSInumeric26 unique values
0 missing
DBInumeric18 unique values
0 missing
D.Dtr05numeric12 unique values
0 missing
D.Dtr06numeric27 unique values
0 missing
D.Dtr07numeric3 unique values
0 missing
D.Dtr09numeric2 unique values
0 missing
D.Dtr10numeric4 unique values
0 missing
D.Dtr11numeric3 unique values
0 missing
DECCnumeric28 unique values
0 missing
DELSnumeric28 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_03numeric3 unique values
0 missing
DLS_04numeric4 unique values
0 missing
DLS_05numeric2 unique values
0 missing
DLS_06numeric3 unique values
0 missing
DLS_07numeric2 unique values
0 missing
DLS_consnumeric8 unique values
0 missing
Dznumeric25 unique values
0 missing
ECCnumeric27 unique values
0 missing
Eig01_AEA.bo.numeric23 unique values
0 missing
Eig01_AEA.dm.numeric22 unique values
0 missing
Eig01_AEA.ed.numeric23 unique values
0 missing
Eig01_AEA.ri.numeric23 unique values
0 missing

62 properties

28
Number of instances (rows) of the dataset.
361
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.
360
Number of numeric attributes.
1
Number of nominal attributes.
Average entropy of the attributes.
Number of instances belonging to the least frequent class.
0.57
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
1.95
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.
9.33
Mean of means among attributes of the numeric type.
-0.39
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.
0.72
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.
0.41
Second quartile (Median) of kurtosis among attributes of the numeric type.
12.89
Number of attributes divided by the number of instances.
0.41
Mean skewness among attributes of the numeric type.
2.31
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.
4.79
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.
0.32
Second quartile (Median) of skewness among attributes of the numeric type.
Number of instances belonging to the most frequent class.
-1.93
Minimum kurtosis among attributes of the numeric type.
0
Percentage of binary attributes.
0.55
Second quartile (Median) of standard deviation of attributes of the numeric type.
Maximum entropy among attributes.
28
Maximum kurtosis among attributes of the numeric type.
-3.82
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
794.71
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.
1.89
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.
99.72
Percentage of numeric attributes.
4.8
Third quartile of means among attributes of the numeric type.
The maximum number of distinct values among attributes of the nominal type.
-5.29
Minimum skewness among attributes of the numeric type.
0.28
Percentage of nominal attributes.
Third quartile of mutual information between the nominal attributes and the target attribute.
5.29
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.
0.93
Third quartile of skewness among attributes of the numeric type.
616.85
Maximum standard deviation of attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
-0.16
First quartile of kurtosis among attributes of the numeric type.
1.56
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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