Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5747

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5747

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: CHEMBL5747 (TID: 101310), and it has 26 rows and 364 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.

366 features

pXC50 (target)numeric26 unique values
0 missing
molecule_id (row identifier)nominal26 unique values
0 missing
D.Dtr11numeric2 unique values
0 missing
JGI4numeric13 unique values
0 missing
DECCnumeric19 unique values
0 missing
SpMin1_Bh.m.numeric18 unique values
0 missing
DELSnumeric25 unique values
0 missing
CATS2D_04_LLnumeric8 unique values
0 missing
Depressant.50numeric2 unique values
0 missing
CATS2D_05_LLnumeric8 unique values
0 missing
Depressant.80numeric2 unique values
0 missing
CATS2D_06_LLnumeric10 unique values
0 missing
DLS_01numeric4 unique values
0 missing
CATS2D_07_LLnumeric7 unique values
0 missing
DLS_02numeric6 unique values
0 missing
BIC4numeric18 unique values
0 missing
DLS_03numeric5 unique values
0 missing
SsOHnumeric16 unique values
0 missing
DLS_04numeric5 unique values
0 missing
MATS1snumeric23 unique values
0 missing
DLS_05numeric3 unique values
0 missing
CATS2D_03_LLnumeric12 unique values
0 missing
DLS_06numeric4 unique values
0 missing
AACnumeric20 unique values
0 missing
DLS_07numeric2 unique values
0 missing
AECCnumeric19 unique values
0 missing
DLS_consnumeric9 unique values
0 missing
ALOGPnumeric23 unique values
0 missing
Dznumeric18 unique values
0 missing
ALOGP2numeric23 unique values
0 missing
ECCnumeric19 unique values
0 missing
AMRnumeric23 unique values
0 missing
Eig01_AEA.bo.numeric14 unique values
0 missing
AMWnumeric22 unique values
0 missing
Eig01_AEA.dm.numeric22 unique values
0 missing
ARRnumeric16 unique values
0 missing
Eig01_AEA.ed.numeric13 unique values
0 missing
ATS1enumeric23 unique values
0 missing
Eig01_AEA.ri.numeric17 unique values
0 missing
ATS1inumeric22 unique values
0 missing
Eig01_EAnumeric15 unique values
0 missing
ATS1mnumeric22 unique values
0 missing
Eig01_EA.bo.numeric15 unique values
0 missing
ATS1pnumeric23 unique values
0 missing
Eig01_EA.dm.numeric12 unique values
0 missing
ATS1snumeric23 unique values
0 missing
Eig01_EA.ed.numeric14 unique values
0 missing
ATS1vnumeric23 unique values
0 missing
Eig01_EA.ri.numeric16 unique values
0 missing
ATS2enumeric23 unique values
0 missing
Eig02_AEA.bo.numeric19 unique values
0 missing
ATS2inumeric23 unique values
0 missing
Eig02_AEA.dm.numeric18 unique values
0 missing
ATS2mnumeric23 unique values
0 missing
Eig02_AEA.ed.numeric17 unique values
0 missing
ATS2pnumeric23 unique values
0 missing
Eig02_AEA.ri.numeric22 unique values
0 missing
ATS2snumeric23 unique values
0 missing
Eig02_EAnumeric16 unique values
0 missing
ATS2vnumeric23 unique values
0 missing
Eig02_EA.bo.numeric19 unique values
0 missing
ATS3enumeric23 unique values
0 missing
Eig02_EA.dm.numeric10 unique values
0 missing
ATS3inumeric23 unique values
0 missing
Eig02_EA.ed.numeric19 unique values
0 missing
ATS3mnumeric23 unique values
0 missing
Eig02_EA.ri.numeric21 unique values
0 missing
ATS3pnumeric23 unique values
0 missing
Eig03_AEA.bo.numeric21 unique values
0 missing
ATS3snumeric25 unique values
0 missing
Eig03_AEA.dm.numeric22 unique values
0 missing
ATS3vnumeric21 unique values
0 missing
Eig03_AEA.ed.numeric18 unique values
0 missing
ATS4enumeric23 unique values
0 missing
Eig03_AEA.ri.numeric22 unique values
0 missing
ATS4inumeric24 unique values
0 missing
Eig03_EAnumeric19 unique values
0 missing
ATS4mnumeric25 unique values
0 missing
Eig03_EA.bo.numeric20 unique values
0 missing
ATS4pnumeric25 unique values
0 missing
Eig03_EA.dm.numeric10 unique values
0 missing
ATS4snumeric25 unique values
0 missing
Eig03_EA.ed.numeric18 unique values
0 missing
ATS4vnumeric24 unique values
0 missing
Eig03_EA.ri.numeric23 unique values
0 missing
ATS5enumeric25 unique values
0 missing
Eig04_AEA.bo.numeric20 unique values
0 missing
ATS5inumeric25 unique values
0 missing
Eig04_AEA.dm.numeric22 unique values
0 missing
ATS5mnumeric25 unique values
0 missing
Eig04_AEA.ed.numeric18 unique values
0 missing
ATS5pnumeric25 unique values
0 missing
Eig04_AEA.ri.numeric23 unique values
0 missing
ATS5snumeric25 unique values
0 missing
Eig04_EAnumeric19 unique values
0 missing
ATS5vnumeric25 unique values
0 missing
Eig04_EA.bo.numeric19 unique values
0 missing
ATS6enumeric25 unique values
0 missing
Eig04_EA.dm.numeric6 unique values
0 missing
ATS6inumeric24 unique values
0 missing
Eig04_EA.ed.numeric18 unique values
0 missing
ATS6mnumeric25 unique values
0 missing
Eig04_EA.ri.numeric22 unique values
0 missing
ATS6pnumeric25 unique values
0 missing
Eig05_AEA.bo.numeric19 unique values
0 missing
ATS6snumeric25 unique values
0 missing
Eig05_AEA.dm.numeric19 unique values
0 missing
ATS6vnumeric25 unique values
0 missing
Eig05_AEA.ed.numeric15 unique values
0 missing
ATS7enumeric24 unique values
0 missing
Eig05_AEA.ri.numeric20 unique values
0 missing
ATS7inumeric25 unique values
0 missing
Eig05_EAnumeric18 unique values
0 missing
ATS7mnumeric25 unique values
0 missing
Eig05_EA.bo.numeric19 unique values
0 missing
ATS7pnumeric24 unique values
0 missing
Eig05_EA.dm.numeric5 unique values
0 missing
ATS7snumeric25 unique values
0 missing
Eig05_EA.ed.numeric18 unique values
0 missing
ATS7vnumeric25 unique values
0 missing
Eig05_EA.ri.numeric19 unique values
0 missing
ATS8enumeric25 unique values
0 missing
Eig06_AEA.bo.numeric17 unique values
0 missing
ATS8inumeric24 unique values
0 missing
Eig06_AEA.dm.numeric17 unique values
0 missing
ATS8mnumeric25 unique values
0 missing
Eig06_AEA.ed.numeric13 unique values
0 missing
ATS8pnumeric24 unique values
0 missing
Eig06_AEA.ri.numeric20 unique values
0 missing
ATS8snumeric25 unique values
0 missing
Eig06_EAnumeric12 unique values
0 missing
ATS8vnumeric25 unique values
0 missing
Eig06_EA.bo.numeric17 unique values
0 missing
ATSC1enumeric22 unique values
0 missing
Eig06_EA.dm.numeric4 unique values
0 missing
ATSC1inumeric22 unique values
0 missing
Eig06_EA.ed.numeric14 unique values
0 missing
ATSC1mnumeric23 unique values
0 missing
Eig06_EA.ri.numeric20 unique values
0 missing
ATSC1pnumeric23 unique values
0 missing
Eig07_AEA.bo.numeric20 unique values
0 missing
ATSC1snumeric23 unique values
0 missing
Eig07_AEA.dm.numeric23 unique values
0 missing
ATSC1vnumeric23 unique values
0 missing
Eig07_AEA.ed.numeric19 unique values
0 missing
ATSC2enumeric23 unique values
0 missing
Eig07_AEA.ri.numeric24 unique values
0 missing
ATSC2inumeric23 unique values
0 missing
Eig07_EAnumeric19 unique values
0 missing
ATSC2mnumeric23 unique values
0 missing
Eig07_EA.bo.numeric19 unique values
0 missing
ATSC2pnumeric23 unique values
0 missing
Eig07_EA.dm.numeric5 unique values
0 missing
ATSC2snumeric25 unique values
0 missing
Eig07_EA.ed.numeric19 unique values
0 missing
ATSC2vnumeric23 unique values
0 missing
Eig07_EA.ri.numeric25 unique values
0 missing
ATSC3enumeric23 unique values
0 missing
Eig08_AEA.bo.numeric18 unique values
0 missing
ATSC3inumeric23 unique values
0 missing
Eig08_AEA.dm.numeric22 unique values
0 missing
ATSC3mnumeric23 unique values
0 missing
Eig08_AEA.ed.numeric18 unique values
0 missing
ATSC3pnumeric23 unique values
0 missing
Eig08_AEA.ri.numeric20 unique values
0 missing
ATSC3snumeric25 unique values
0 missing
Eig08_EAnumeric19 unique values
0 missing
ATSC3vnumeric23 unique values
0 missing
Eig08_EA.bo.numeric17 unique values
0 missing
ATSC4enumeric25 unique values
0 missing
Eig08_EA.dm.numeric4 unique values
0 missing
ATSC4inumeric25 unique values
0 missing
Eig08_EA.ed.numeric20 unique values
0 missing
ATSC4mnumeric25 unique values
0 missing
Eig08_EA.ri.numeric20 unique values
0 missing
ATSC4pnumeric25 unique values
0 missing
Eig09_AEA.bo.numeric21 unique values
0 missing
ATSC4snumeric25 unique values
0 missing
Eig09_AEA.dm.numeric24 unique values
0 missing
ATSC4vnumeric25 unique values
0 missing
Eig09_AEA.ed.numeric19 unique values
0 missing
ATSC5enumeric25 unique values
0 missing
Eig09_AEA.ri.numeric19 unique values
0 missing
ATSC5inumeric25 unique values
0 missing
Eig09_EAnumeric16 unique values
0 missing
ATSC5mnumeric25 unique values
0 missing
Eig09_EA.bo.numeric19 unique values
0 missing
ATSC5pnumeric25 unique values
0 missing
Eig09_EA.dm.numeric5 unique values
0 missing
ATSC5snumeric25 unique values
0 missing
Eig09_EA.ed.numeric18 unique values
0 missing
ATSC5vnumeric25 unique values
0 missing
Eig09_EA.ri.numeric19 unique values
0 missing
ATSC6enumeric25 unique values
0 missing
Eig10_AEA.bo.numeric20 unique values
0 missing
ATSC6inumeric25 unique values
0 missing
Eig10_AEA.dm.numeric18 unique values
0 missing
ATSC6mnumeric25 unique values
0 missing
Eig10_AEA.ed.numeric16 unique values
0 missing
ATSC6pnumeric25 unique values
0 missing
Eig10_AEA.ri.numeric21 unique values
0 missing
ATSC6snumeric25 unique values
0 missing
Eig10_EAnumeric20 unique values
0 missing
ATSC6vnumeric25 unique values
0 missing
Eig10_EA.bo.numeric20 unique values
0 missing
ATSC7enumeric25 unique values
0 missing
Eig10_EA.dm.numeric4 unique values
0 missing
ATSC7inumeric25 unique values
0 missing
Eig10_EA.ed.numeric18 unique values
0 missing
ATSC7mnumeric25 unique values
0 missing
Eig10_EA.ri.numeric20 unique values
0 missing
ATSC7pnumeric25 unique values
0 missing
Eig11_AEA.bo.numeric20 unique values
0 missing
ATSC7snumeric25 unique values
0 missing
Eig11_AEA.dm.numeric22 unique values
0 missing
ATSC7vnumeric25 unique values
0 missing
Eig11_AEA.ed.numeric16 unique values
0 missing
ATSC8enumeric25 unique values
0 missing
Eig11_AEA.ri.numeric22 unique values
0 missing
ATSC8inumeric25 unique values
0 missing
ATSC8mnumeric25 unique values
0 missing
ATSC8pnumeric25 unique values
0 missing
ATSC8snumeric25 unique values
0 missing
ATSC8vnumeric25 unique values
0 missing
BACnumeric16 unique values
0 missing
BBInumeric16 unique values
0 missing
BIC0numeric20 unique values
0 missing
BIC1numeric20 unique values
0 missing
BIC2numeric22 unique values
0 missing
BIC3numeric18 unique values
0 missing
BIC5numeric18 unique values
0 missing
BIDnumeric15 unique values
0 missing
BLInumeric21 unique values
0 missing
BLTA96numeric23 unique values
0 missing
BLTD48numeric23 unique values
0 missing
BLTF96numeric23 unique values
0 missing
C.numeric19 unique values
0 missing
C.001numeric6 unique values
0 missing
C.002numeric5 unique values
0 missing
C.003numeric4 unique values
0 missing
C.005numeric3 unique values
0 missing
C.006numeric7 unique values
0 missing
C.007numeric4 unique values
0 missing
C.008numeric2 unique values
0 missing
C.009numeric2 unique values
0 missing
C.011numeric2 unique values
0 missing
C.015numeric2 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.024numeric9 unique values
0 missing
C.025numeric5 unique values
0 missing
C.026numeric6 unique values
0 missing
C.028numeric2 unique values
0 missing
C.033numeric3 unique values
0 missing
C.034numeric3 unique values
0 missing
C.035numeric2 unique values
0 missing
C.039numeric2 unique values
0 missing
C.040numeric5 unique values
0 missing
C.041numeric2 unique values
0 missing
C.043numeric2 unique values
0 missing
CATS2D_00_DDnumeric5 unique values
0 missing
CATS2D_00_DPnumeric5 unique values
0 missing
CATS2D_00_PPnumeric5 unique values
0 missing
CATS2D_01_AAnumeric3 unique values
0 missing
CATS2D_01_ANnumeric2 unique values
0 missing
CATS2D_01_DNnumeric2 unique values
0 missing
CATS2D_01_LLnumeric9 unique values
0 missing
CATS2D_01_NLnumeric2 unique values
0 missing
CATS2D_02_AAnumeric7 unique values
0 missing
CATS2D_02_ALnumeric12 unique values
0 missing
CATS2D_02_APnumeric3 unique values
0 missing
CATS2D_02_DAnumeric5 unique values
0 missing
CATS2D_02_DLnumeric5 unique values
0 missing
CATS2D_02_LLnumeric8 unique values
0 missing
CATS2D_02_NLnumeric2 unique values
0 missing
CATS2D_02_PLnumeric4 unique values
0 missing
CATS2D_03_AAnumeric5 unique values
0 missing
CATS2D_03_ALnumeric8 unique values
0 missing
CATS2D_03_APnumeric3 unique values
0 missing
CATS2D_03_DAnumeric6 unique values
0 missing
CATS2D_03_DLnumeric7 unique values
0 missing
CATS2D_03_NLnumeric2 unique values
0 missing
CATS2D_03_PLnumeric4 unique values
0 missing
CATS2D_04_AAnumeric3 unique values
0 missing
CATS2D_04_ALnumeric10 unique values
0 missing
CATS2D_04_ANnumeric2 unique values
0 missing
CATS2D_04_DAnumeric3 unique values
0 missing
CATS2D_04_DLnumeric5 unique values
0 missing
CATS2D_04_NLnumeric2 unique values
0 missing
CATS2D_05_AAnumeric8 unique values
0 missing
CATS2D_05_ALnumeric13 unique values
0 missing
CATS2D_05_APnumeric5 unique values
0 missing
CATS2D_05_DAnumeric5 unique values
0 missing
CATS2D_05_DDnumeric2 unique values
0 missing
CATS2D_05_DLnumeric7 unique values
0 missing
CATS2D_05_PLnumeric3 unique values
0 missing
CATS2D_06_AAnumeric6 unique values
0 missing
CATS2D_06_ALnumeric11 unique values
0 missing
CATS2D_06_ANnumeric2 unique values
0 missing
CATS2D_06_APnumeric4 unique values
0 missing
CATS2D_06_DAnumeric6 unique values
0 missing
CATS2D_06_DLnumeric7 unique values
0 missing
CATS2D_06_NLnumeric2 unique values
0 missing
CATS2D_06_PLnumeric4 unique values
0 missing
CATS2D_07_AAnumeric6 unique values
0 missing
CATS2D_07_ALnumeric12 unique values
0 missing
CATS2D_07_APnumeric4 unique values
0 missing
CATS2D_07_DAnumeric4 unique values
0 missing
CATS2D_07_DLnumeric5 unique values
0 missing
CATS2D_07_PLnumeric2 unique values
0 missing
CATS2D_08_AAnumeric6 unique values
0 missing
CATS2D_08_ALnumeric14 unique values
0 missing
CATS2D_08_APnumeric5 unique values
0 missing
CATS2D_08_DAnumeric5 unique values
0 missing
CATS2D_08_DDnumeric2 unique values
0 missing
CATS2D_08_DLnumeric4 unique values
0 missing
CATS2D_08_DPnumeric2 unique values
0 missing
CATS2D_08_LLnumeric12 unique values
0 missing
CATS2D_08_PLnumeric3 unique values
0 missing
CATS2D_09_AAnumeric6 unique values
0 missing
CATS2D_09_ALnumeric12 unique values
0 missing
CATS2D_09_APnumeric3 unique values
0 missing
CATS2D_09_DAnumeric7 unique values
0 missing
CATS2D_09_DDnumeric2 unique values
0 missing
CATS2D_09_DLnumeric5 unique values
0 missing
CATS2D_09_LLnumeric11 unique values
0 missing
CATS2D_09_PLnumeric3 unique values
0 missing
CENTnumeric20 unique values
0 missing
Chi0_AEA.bo.numeric19 unique values
0 missing
Chi0_AEA.dm.numeric19 unique values
0 missing
Chi0_AEA.ed.numeric19 unique values
0 missing
Chi0_AEA.ri.numeric19 unique values
0 missing
Chi0_EAnumeric19 unique values
0 missing
Chi0_EA.bo.numeric21 unique values
0 missing
Chi0_EA.dm.numeric23 unique values
0 missing
Chi0_EA.ed.numeric20 unique values
0 missing
Chi0_EA.ri.numeric23 unique values
0 missing
Chi1_AEA.bo.numeric20 unique values
0 missing
Chi1_AEA.dm.numeric20 unique values
0 missing
Chi1_AEA.ed.numeric20 unique values
0 missing
Chi1_AEA.ri.numeric20 unique values
0 missing
Chi1_EAnumeric20 unique values
0 missing
Chi1_EA.bo.numeric22 unique values
0 missing
Chi1_EA.dm.numeric25 unique values
0 missing
Chi1_EA.ed.numeric20 unique values
0 missing
Chi1_EA.ri.numeric25 unique values
0 missing
CIC0numeric21 unique values
0 missing
CIC1numeric22 unique values
0 missing
CIC2numeric22 unique values
0 missing
CIC3numeric23 unique values
0 missing
CIC4numeric21 unique values
0 missing
CIC5numeric21 unique values
0 missing
CIDnumeric18 unique values
0 missing
Cl.089numeric2 unique values
0 missing
CMC.50numeric2 unique values
0 missing
CMC.80numeric2 unique values
0 missing
cRo5numeric2 unique values
0 missing
CSInumeric19 unique values
0 missing
DBInumeric17 unique values
0 missing
D.Dtr05numeric20 unique values
0 missing
D.Dtr06numeric20 unique values
0 missing
D.Dtr07numeric3 unique values
0 missing
D.Dtr09numeric4 unique values
0 missing
D.Dtr10numeric5 unique values
0 missing

62 properties

26
Number of instances (rows) of the dataset.
366
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.
365
Number of numeric attributes.
1
Number of nominal attributes.
3.15
Second quartile (Median) of kurtosis among attributes of the numeric type.
14.08
Number of attributes divided by the number of instances.
Average number of distinct values among the attributes of the nominal type.
3.06
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.
1.66
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.
115.35
Mean standard deviation of attributes of the numeric type.
1.93
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.
0.86
Second quartile (Median) of standard deviation of attributes of the numeric type.
Maximum entropy among attributes.
-2.14
Minimum kurtosis among attributes of the numeric type.
-3.14
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
26
Maximum kurtosis among attributes of the numeric type.
Minimal mutual information between the nominal attributes and the target attribute.
0
Percentage of missing values.
7.06
Third quartile of kurtosis among attributes of the numeric type.
10514.27
Maximum of means among attributes of the numeric type.
The minimal number of distinct values among attributes of the nominal type.
99.73
Percentage of numeric attributes.
5.95
Third quartile of means among attributes of the numeric type.
Maximum mutual information between the nominal attributes and the target attribute.
-2.4
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.
The maximum number of distinct values among attributes of the nominal type.
0.01
Minimum standard deviation of attributes of the numeric type.
First quartile of entropy among attributes.
2.76
Third quartile of skewness among attributes of the numeric type.
5.1
Maximum skewness among attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
0.7
First quartile of kurtosis among attributes of the numeric type.
3.91
Third quartile of standard deviation of attributes of the numeric type.
31080.26
Maximum standard deviation of attributes of the numeric type.
Number of instances belonging to the least frequent class.
0.85
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.
4.56
Mean kurtosis among attributes of the numeric type.
0.65
First quartile of skewness among attributes of the numeric type.
45.75
Mean of means among attributes of the numeric type.
0.51
First quartile of standard deviation of attributes of the numeric type.
0.6
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

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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