Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4221

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4221

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: CHEMBL4221 (TID: 100301), and it has 29 rows and 328 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.

330 features

pXC50 (target)numeric27 unique values
0 missing
molecule_id (row identifier)nominal29 unique values
0 missing
Eig02_EA.ed.numeric20 unique values
0 missing
AACnumeric23 unique values
0 missing
Eig02_EA.ri.numeric24 unique values
0 missing
AECCnumeric25 unique values
0 missing
Eig03_AEA.bo.numeric21 unique values
0 missing
ALOGPnumeric27 unique values
0 missing
Eig03_AEA.dm.numeric22 unique values
0 missing
ALOGP2numeric27 unique values
0 missing
Eig03_AEA.ed.numeric20 unique values
0 missing
AMRnumeric27 unique values
0 missing
Eig03_AEA.ri.numeric23 unique values
0 missing
AMWnumeric23 unique values
0 missing
Eig03_EAnumeric21 unique values
0 missing
ARRnumeric2 unique values
0 missing
Eig03_EA.bo.numeric22 unique values
0 missing
ATS1enumeric23 unique values
0 missing
Eig03_EA.dm.numeric5 unique values
0 missing
ATS1inumeric23 unique values
0 missing
Eig03_EA.ed.numeric19 unique values
0 missing
ATS1mnumeric21 unique values
0 missing
Eig03_EA.ri.numeric24 unique values
0 missing
ATS1pnumeric23 unique values
0 missing
Eig04_AEA.bo.numeric24 unique values
0 missing
ATS1snumeric28 unique values
0 missing
Eig04_AEA.dm.numeric24 unique values
0 missing
ATS1vnumeric22 unique values
0 missing
Eig04_AEA.ed.numeric20 unique values
0 missing
ATS2enumeric23 unique values
0 missing
Eig04_AEA.ri.numeric24 unique values
0 missing
ATS2inumeric24 unique values
0 missing
Eig04_EAnumeric23 unique values
0 missing
ATS2mnumeric27 unique values
0 missing
Eig04_EA.bo.numeric24 unique values
0 missing
ATS2pnumeric27 unique values
0 missing
Eig04_EA.dm.numeric3 unique values
0 missing
ATS2snumeric27 unique values
0 missing
Eig04_EA.ed.numeric24 unique values
0 missing
ATS2vnumeric27 unique values
0 missing
Eig04_EA.ri.numeric24 unique values
0 missing
ATS3enumeric25 unique values
0 missing
Eig05_AEA.bo.numeric23 unique values
0 missing
ATS3inumeric28 unique values
0 missing
Eig05_AEA.dm.numeric26 unique values
0 missing
ATS3mnumeric28 unique values
0 missing
Eig05_AEA.ed.numeric22 unique values
0 missing
ATS3pnumeric28 unique values
0 missing
Eig05_AEA.ri.numeric27 unique values
0 missing
ATS3snumeric27 unique values
0 missing
Eig05_EAnumeric24 unique values
0 missing
ATS3vnumeric29 unique values
0 missing
Eig05_EA.bo.numeric23 unique values
0 missing
ATS4enumeric27 unique values
0 missing
Eig05_EA.ed.numeric25 unique values
0 missing
ATS4inumeric28 unique values
0 missing
Eig05_EA.ri.numeric29 unique values
0 missing
ATS4mnumeric28 unique values
0 missing
Eig06_AEA.bo.numeric24 unique values
0 missing
ATS4pnumeric28 unique values
0 missing
Eig06_AEA.dm.numeric23 unique values
0 missing
ATS4snumeric29 unique values
0 missing
Eig06_AEA.ed.numeric25 unique values
0 missing
ATS4vnumeric28 unique values
0 missing
Eig06_AEA.ri.numeric22 unique values
0 missing
ATS5enumeric28 unique values
0 missing
Eig06_EAnumeric23 unique values
0 missing
ATS5inumeric29 unique values
0 missing
Eig06_EA.bo.numeric25 unique values
0 missing
ATS5mnumeric28 unique values
0 missing
Eig06_EA.ed.numeric25 unique values
0 missing
ATS5pnumeric28 unique values
0 missing
Eig06_EA.ri.numeric27 unique values
0 missing
ATS5snumeric28 unique values
0 missing
Eig07_AEA.bo.numeric25 unique values
0 missing
ATS5vnumeric27 unique values
0 missing
Eig07_AEA.dm.numeric21 unique values
0 missing
ATS6enumeric28 unique values
0 missing
Eig07_AEA.ed.numeric21 unique values
0 missing
ATS6inumeric28 unique values
0 missing
Eig07_AEA.ri.numeric29 unique values
0 missing
ATS6mnumeric26 unique values
0 missing
Eig07_EAnumeric25 unique values
0 missing
ATS6pnumeric29 unique values
0 missing
Eig07_EA.bo.numeric25 unique values
0 missing
ATS6snumeric29 unique values
0 missing
Eig07_EA.ed.numeric24 unique values
0 missing
ATS6vnumeric28 unique values
0 missing
Eig07_EA.ri.numeric27 unique values
0 missing
ATS7enumeric27 unique values
0 missing
Eig08_AEA.bo.numeric20 unique values
0 missing
ATS7inumeric27 unique values
0 missing
Eig08_AEA.dm.numeric21 unique values
0 missing
ATS7mnumeric26 unique values
0 missing
Eig08_AEA.ed.numeric19 unique values
0 missing
ATS7pnumeric26 unique values
0 missing
Eig08_AEA.ri.numeric19 unique values
0 missing
ATS7snumeric28 unique values
0 missing
Eig08_EAnumeric19 unique values
0 missing
ATS7vnumeric27 unique values
0 missing
Eig08_EA.bo.numeric19 unique values
0 missing
ATS8enumeric24 unique values
0 missing
Eig08_EA.ed.numeric18 unique values
0 missing
ATS8inumeric24 unique values
0 missing
Eig08_EA.ri.numeric21 unique values
0 missing
ATS8mnumeric25 unique values
0 missing
Eig09_AEA.bo.numeric18 unique values
0 missing
ATS8pnumeric24 unique values
0 missing
Eig09_AEA.dm.numeric20 unique values
0 missing
ATS8snumeric28 unique values
0 missing
Eig09_AEA.ed.numeric17 unique values
0 missing
ATS8vnumeric25 unique values
0 missing
Eig09_AEA.ri.numeric20 unique values
0 missing
ATSC1enumeric20 unique values
0 missing
Eig09_EAnumeric17 unique values
0 missing
ATSC1inumeric23 unique values
0 missing
Eig09_EA.bo.numeric18 unique values
0 missing
ATSC1mnumeric23 unique values
0 missing
Eig09_EA.ed.numeric20 unique values
0 missing
ATSC1pnumeric23 unique values
0 missing
Eig09_EA.ri.numeric22 unique values
0 missing
ATSC1snumeric29 unique values
0 missing
Eig10_AEA.bo.numeric14 unique values
0 missing
ATSC1vnumeric23 unique values
0 missing
Eig10_AEA.dm.numeric17 unique values
0 missing
ATSC2enumeric22 unique values
0 missing
Eig10_AEA.ed.numeric17 unique values
0 missing
ATSC2inumeric27 unique values
0 missing
Eig10_AEA.ri.numeric17 unique values
0 missing
ATSC2mnumeric27 unique values
0 missing
Eig10_EAnumeric12 unique values
0 missing
ATSC2pnumeric27 unique values
0 missing
Eig10_EA.bo.numeric13 unique values
0 missing
ATSC2snumeric29 unique values
0 missing
Eig10_EA.ed.numeric16 unique values
0 missing
ATSC2vnumeric27 unique values
0 missing
Eig10_EA.ri.numeric15 unique values
0 missing
ATSC3enumeric26 unique values
0 missing
Eig11_AEA.bo.numeric14 unique values
0 missing
ATSC3inumeric29 unique values
0 missing
Eig11_AEA.dm.numeric20 unique values
0 missing
ATSC3mnumeric29 unique values
0 missing
Eig11_AEA.ed.numeric25 unique values
0 missing
ATSC3pnumeric29 unique values
0 missing
Eig11_AEA.ri.numeric19 unique values
0 missing
ATSC3snumeric29 unique values
0 missing
Eig11_EAnumeric16 unique values
0 missing
ATSC3vnumeric28 unique values
0 missing
ATSC4enumeric24 unique values
0 missing
ATSC4inumeric29 unique values
0 missing
ATSC4mnumeric29 unique values
0 missing
ATSC4pnumeric29 unique values
0 missing
ATSC4snumeric29 unique values
0 missing
ATSC4vnumeric29 unique values
0 missing
ATSC5enumeric26 unique values
0 missing
ATSC5inumeric28 unique values
0 missing
ATSC5mnumeric29 unique values
0 missing
ATSC5pnumeric29 unique values
0 missing
ATSC5snumeric29 unique values
0 missing
ATSC5vnumeric29 unique values
0 missing
ATSC6enumeric28 unique values
0 missing
ATSC6inumeric29 unique values
0 missing
ATSC6mnumeric29 unique values
0 missing
ATSC6pnumeric29 unique values
0 missing
ATSC6snumeric29 unique values
0 missing
ATSC6vnumeric29 unique values
0 missing
ATSC7enumeric27 unique values
0 missing
ATSC7inumeric27 unique values
0 missing
ATSC7mnumeric27 unique values
0 missing
ATSC7pnumeric27 unique values
0 missing
ATSC7snumeric29 unique values
0 missing
ATSC7vnumeric27 unique values
0 missing
ATSC8enumeric24 unique values
0 missing
ATSC8inumeric25 unique values
0 missing
ATSC8mnumeric25 unique values
0 missing
ATSC8pnumeric25 unique values
0 missing
ATSC8snumeric29 unique values
0 missing
ATSC8vnumeric25 unique values
0 missing
BACnumeric15 unique values
0 missing
BBInumeric14 unique values
0 missing
BIC0numeric19 unique values
0 missing
BIC1numeric22 unique values
0 missing
BIC2numeric27 unique values
0 missing
BIC3numeric26 unique values
0 missing
BIC4numeric27 unique values
0 missing
BIC5numeric26 unique values
0 missing
BIDnumeric15 unique values
0 missing
BLInumeric29 unique values
0 missing
BLTA96numeric23 unique values
0 missing
BLTD48numeric23 unique values
0 missing
BLTF96numeric23 unique values
0 missing
C.numeric15 unique values
0 missing
C.001numeric2 unique values
0 missing
C.002numeric5 unique values
0 missing
C.003numeric3 unique values
0 missing
C.005numeric2 unique values
0 missing
C.006numeric5 unique values
0 missing
C.008numeric3 unique values
0 missing
C.024numeric2 unique values
0 missing
C.025numeric2 unique values
0 missing
C.026numeric2 unique values
0 missing
C.040numeric3 unique values
0 missing
CATS2D_00_DDnumeric3 unique values
0 missing
CATS2D_00_DPnumeric3 unique values
0 missing
CATS2D_00_PPnumeric3 unique values
0 missing
CATS2D_01_APnumeric2 unique values
0 missing
CATS2D_01_DAnumeric2 unique values
0 missing
CATS2D_01_LLnumeric8 unique values
0 missing
CATS2D_02_AAnumeric2 unique values
0 missing
CATS2D_02_ALnumeric7 unique values
0 missing
CATS2D_02_DAnumeric3 unique values
0 missing
CATS2D_02_DLnumeric7 unique values
0 missing
CATS2D_02_LLnumeric8 unique values
0 missing
CATS2D_02_PLnumeric3 unique values
0 missing
CATS2D_03_AAnumeric2 unique values
0 missing
CATS2D_03_ALnumeric5 unique values
0 missing
CATS2D_03_APnumeric2 unique values
0 missing
CATS2D_03_DAnumeric2 unique values
0 missing
CATS2D_03_DDnumeric2 unique values
0 missing
CATS2D_03_DLnumeric4 unique values
0 missing
CATS2D_03_DPnumeric2 unique values
0 missing
CATS2D_03_LLnumeric8 unique values
0 missing
CATS2D_03_PLnumeric2 unique values
0 missing
CATS2D_04_AAnumeric2 unique values
0 missing
CATS2D_04_ALnumeric7 unique values
0 missing
CATS2D_04_APnumeric2 unique values
0 missing
CATS2D_04_DAnumeric2 unique values
0 missing
CATS2D_04_DDnumeric2 unique values
0 missing
CATS2D_04_DLnumeric3 unique values
0 missing
CATS2D_04_LLnumeric7 unique values
0 missing
CATS2D_04_PLnumeric2 unique values
0 missing
CATS2D_05_AAnumeric3 unique values
0 missing
CATS2D_05_ALnumeric7 unique values
0 missing
CATS2D_05_DAnumeric2 unique values
0 missing
CATS2D_05_DDnumeric2 unique values
0 missing
CATS2D_05_DLnumeric4 unique values
0 missing
CATS2D_05_LLnumeric8 unique values
0 missing
CATS2D_05_PLnumeric4 unique values
0 missing
CATS2D_06_ALnumeric6 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_DLnumeric4 unique values
0 missing
CATS2D_06_DPnumeric2 unique values
0 missing
CATS2D_06_LLnumeric7 unique values
0 missing
CATS2D_06_PLnumeric2 unique values
0 missing
CATS2D_06_PPnumeric2 unique values
0 missing
CATS2D_07_AAnumeric2 unique values
0 missing
CATS2D_07_ALnumeric7 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_DLnumeric3 unique values
0 missing
CATS2D_07_DPnumeric2 unique values
0 missing
CATS2D_07_LLnumeric7 unique values
0 missing
CATS2D_07_PLnumeric2 unique values
0 missing
CATS2D_08_ALnumeric4 unique values
0 missing
CATS2D_08_APnumeric2 unique values
0 missing
CATS2D_08_DAnumeric2 unique values
0 missing
CATS2D_08_DDnumeric2 unique values
0 missing
CATS2D_08_DLnumeric3 unique values
0 missing
CATS2D_08_DPnumeric2 unique values
0 missing
CATS2D_08_LLnumeric7 unique values
0 missing
CATS2D_08_PLnumeric2 unique values
0 missing
CATS2D_09_AAnumeric2 unique values
0 missing
CATS2D_09_ALnumeric5 unique values
0 missing
CATS2D_09_DAnumeric2 unique values
0 missing
CATS2D_09_DLnumeric4 unique values
0 missing
CATS2D_09_LLnumeric6 unique values
0 missing
CATS2D_09_PLnumeric3 unique values
0 missing
CENTnumeric25 unique values
0 missing
Chi0_AEA.bo.numeric25 unique values
0 missing
Chi0_AEA.dm.numeric25 unique values
0 missing
Chi0_AEA.ed.numeric25 unique values
0 missing
Chi0_AEA.ri.numeric25 unique values
0 missing
Chi0_EAnumeric25 unique values
0 missing
Chi0_EA.bo.numeric25 unique values
0 missing
Chi0_EA.dm.numeric21 unique values
0 missing
Chi0_EA.ed.numeric25 unique values
0 missing
Chi0_EA.ri.numeric29 unique values
0 missing
Chi1_AEA.bo.numeric25 unique values
0 missing
Chi1_AEA.dm.numeric25 unique values
0 missing
Chi1_AEA.ed.numeric25 unique values
0 missing
Chi1_AEA.ri.numeric25 unique values
0 missing
Chi1_EAnumeric25 unique values
0 missing
Chi1_EA.bo.numeric25 unique values
0 missing
Chi1_EA.dm.numeric19 unique values
0 missing
Chi1_EA.ed.numeric25 unique values
0 missing
Chi1_EA.ri.numeric28 unique values
0 missing
CIC0numeric23 unique values
0 missing
CIC1numeric24 unique values
0 missing
CIC2numeric26 unique values
0 missing
CIC3numeric29 unique values
0 missing
CIC4numeric27 unique values
0 missing
CIC5numeric29 unique values
0 missing
CIDnumeric23 unique values
0 missing
CMC.50numeric2 unique values
0 missing
CMC.80numeric2 unique values
0 missing
CSInumeric25 unique values
0 missing
DBInumeric16 unique values
0 missing
D.Dtr06numeric25 unique values
0 missing
DECCnumeric25 unique values
0 missing
DELSnumeric29 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_04numeric6 unique values
0 missing
DLS_05numeric2 unique values
0 missing
DLS_06numeric3 unique values
0 missing
DLS_07numeric2 unique values
0 missing
DLS_consnumeric11 unique values
0 missing
Dznumeric23 unique values
0 missing
ECCnumeric24 unique values
0 missing
Eig01_AEA.bo.numeric16 unique values
0 missing
Eig01_AEA.dm.numeric18 unique values
0 missing
Eig01_AEA.ed.numeric14 unique values
0 missing
Eig01_AEA.ri.numeric23 unique values
0 missing
Eig01_EAnumeric17 unique values
0 missing
Eig01_EA.bo.numeric14 unique values
0 missing
Eig01_EA.dm.numeric8 unique values
0 missing
Eig01_EA.ed.numeric16 unique values
0 missing
Eig01_EA.ri.numeric22 unique values
0 missing
Eig02_AEA.bo.numeric20 unique values
0 missing
Eig02_AEA.dm.numeric24 unique values
0 missing
Eig02_AEA.ed.numeric20 unique values
0 missing
Eig02_AEA.ri.numeric23 unique values
0 missing
Eig02_EAnumeric20 unique values
0 missing
Eig02_EA.bo.numeric20 unique values
0 missing
Eig02_EA.dm.numeric7 unique values
0 missing

62 properties

29
Number of instances (rows) of the dataset.
330
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.
329
Number of numeric attributes.
1
Number of nominal 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.
Second quartile (Median) of entropy among attributes.
11.38
Number of attributes divided by the number of instances.
Average number of distinct values among the attributes of the nominal type.
-0.71
Second quartile (Median) of kurtosis 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.
0.61
Mean skewness among attributes of the numeric type.
2.58
Second quartile (Median) of means among attributes of the numeric type.
Percentage of instances belonging to the most frequent class.
3.75
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.
0.12
Second quartile (Median) of skewness among attributes of the numeric type.
Maximum entropy among attributes.
-1.88
Minimum kurtosis among attributes of the numeric type.
0
Percentage of binary attributes.
0.3
Second quartile (Median) of standard deviation of attributes of the numeric type.
29
Maximum kurtosis among attributes of the numeric type.
-6.24
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
1255.76
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.
1.2
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.
99.7
Percentage of numeric attributes.
5.56
Third quartile of means among attributes of the numeric type.
The maximum number of distinct values among attributes of the nominal type.
-5.39
Minimum skewness among attributes of the numeric type.
0.3
Percentage of nominal attributes.
Third quartile of mutual information between the nominal attributes and the target attribute.
5.39
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.
1.04
Third quartile of skewness among attributes of the numeric type.
475.52
Maximum standard deviation of attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
-1.24
First quartile of kurtosis among attributes of the numeric type.
1.07
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.
0.75
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
2.02
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.
13.77
Mean of means among attributes of the numeric type.
-0.11
First quartile of skewness among attributes of the numeric type.
0.74
Average class difference between consecutive instances.
Average mutual information between the nominal attributes and the target attribute.
0.19
First 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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