Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3248

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3248

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: CHEMBL3248 (TID: 12451), and it has 11 rows and 345 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.

347 features

pXC50 (target)numeric7 unique values
0 missing
molecule_id (row identifier)nominal11 unique values
0 missing
Eig09_EAnumeric9 unique values
0 missing
MATS4vnumeric9 unique values
0 missing
Eig09_EA.bo.numeric9 unique values
0 missing
MATS7inumeric9 unique values
0 missing
Eig09_EA.dm.numeric2 unique values
0 missing
ATSC2enumeric10 unique values
0 missing
Eig09_EA.ed.numeric9 unique values
0 missing
Eta_sh_pnumeric8 unique values
0 missing
Eig09_EA.ri.numeric9 unique values
0 missing
GATS2mnumeric9 unique values
0 missing
Eig10_AEA.bo.numeric9 unique values
0 missing
PW3numeric9 unique values
0 missing
Eig10_AEA.dm.numeric9 unique values
0 missing
SpMAD_EA.ed.numeric9 unique values
0 missing
Eig10_AEA.ed.numeric9 unique values
0 missing
AACnumeric7 unique values
0 missing
Eig10_AEA.ri.numeric9 unique values
0 missing
AECCnumeric8 unique values
0 missing
Eig10_EAnumeric9 unique values
0 missing
ALOGPnumeric8 unique values
0 missing
Eig10_EA.bo.numeric9 unique values
0 missing
ALOGP2numeric8 unique values
0 missing
Eig10_EA.dm.numeric2 unique values
0 missing
AMRnumeric8 unique values
0 missing
Eig10_EA.ed.numeric9 unique values
0 missing
AMWnumeric8 unique values
0 missing
Eig10_EA.ri.numeric9 unique values
0 missing
ATS1enumeric8 unique values
0 missing
Eig11_AEA.bo.numeric8 unique values
0 missing
ATS1inumeric8 unique values
0 missing
Eig11_AEA.dm.numeric8 unique values
0 missing
ATS1mnumeric8 unique values
0 missing
Eig11_AEA.ed.numeric7 unique values
0 missing
ATS1pnumeric8 unique values
0 missing
Eig11_AEA.ri.numeric8 unique values
0 missing
ATS1snumeric10 unique values
0 missing
Eig11_EAnumeric8 unique values
0 missing
ATS1vnumeric8 unique values
0 missing
Eig11_EA.bo.numeric8 unique values
0 missing
ATS2enumeric8 unique values
0 missing
Eig11_EA.dm.numeric2 unique values
0 missing
ATS2inumeric9 unique values
0 missing
Eig11_EA.ed.numeric8 unique values
0 missing
ATS2mnumeric10 unique values
0 missing
Eig11_EA.ri.numeric7 unique values
0 missing
ATS2pnumeric10 unique values
0 missing
Eig12_AEA.bo.numeric7 unique values
0 missing
ATS2snumeric10 unique values
0 missing
Eig12_AEA.dm.numeric7 unique values
0 missing
ATS2vnumeric10 unique values
0 missing
Eig12_AEA.ed.numeric7 unique values
0 missing
ATS3enumeric10 unique values
0 missing
Eig12_AEA.ri.numeric7 unique values
0 missing
ATS3inumeric10 unique values
0 missing
Eig12_EAnumeric7 unique values
0 missing
ATS3mnumeric10 unique values
0 missing
Eig12_EA.bo.numeric7 unique values
0 missing
ATS3pnumeric10 unique values
0 missing
Eig12_EA.dm.numeric2 unique values
0 missing
ATS3snumeric9 unique values
0 missing
Eig12_EA.ed.numeric7 unique values
0 missing
ATS3vnumeric10 unique values
0 missing
Eig12_EA.ri.numeric7 unique values
0 missing
ATS4enumeric10 unique values
0 missing
Eig13_AEA.bo.numeric5 unique values
0 missing
ATS4inumeric10 unique values
0 missing
Eig13_AEA.dm.numeric5 unique values
0 missing
ATS4mnumeric10 unique values
0 missing
Eig13_AEA.ed.numeric5 unique values
0 missing
ATS4pnumeric10 unique values
0 missing
Eig13_AEA.ri.numeric5 unique values
0 missing
ATS4snumeric10 unique values
0 missing
Eig13_EAnumeric5 unique values
0 missing
ATS4vnumeric10 unique values
0 missing
Eig13_EA.bo.numeric5 unique values
0 missing
ATS5enumeric9 unique values
0 missing
Eig13_EA.dm.numeric2 unique values
0 missing
ATS5inumeric10 unique values
0 missing
Eig13_EA.ed.numeric5 unique values
0 missing
ATS5mnumeric10 unique values
0 missing
Eig13_EA.ri.numeric5 unique values
0 missing
ATS5pnumeric10 unique values
0 missing
Eig14_AEA.bo.numeric3 unique values
0 missing
ATS5snumeric10 unique values
0 missing
Eig14_AEA.dm.numeric3 unique values
0 missing
ATS5vnumeric10 unique values
0 missing
Eig14_AEA.ed.numeric3 unique values
0 missing
ATS6enumeric10 unique values
0 missing
Eig14_AEA.ri.numeric3 unique values
0 missing
ATS6inumeric10 unique values
0 missing
Eig14_EAnumeric3 unique values
0 missing
ATS6mnumeric10 unique values
0 missing
Eig14_EA.bo.numeric3 unique values
0 missing
ATS6pnumeric10 unique values
0 missing
Eig14_EA.dm.numeric2 unique values
0 missing
ATS6snumeric10 unique values
0 missing
Eig14_EA.ed.numeric3 unique values
0 missing
ATS6vnumeric10 unique values
0 missing
Eig14_EA.ri.numeric3 unique values
0 missing
ATS7enumeric9 unique values
0 missing
Eig15_AEA.bo.numeric3 unique values
0 missing
ATS7inumeric9 unique values
0 missing
Eig15_AEA.dm.numeric3 unique values
0 missing
ATS7mnumeric9 unique values
0 missing
Eig15_AEA.ed.numeric3 unique values
0 missing
ATS7pnumeric9 unique values
0 missing
Eig15_AEA.ri.numeric3 unique values
0 missing
ATS7snumeric9 unique values
0 missing
Eig15_EAnumeric3 unique values
0 missing
ATS7vnumeric9 unique values
0 missing
Eig15_EA.bo.numeric3 unique values
0 missing
ATS8enumeric6 unique values
0 missing
Eig15_EA.dm.numeric2 unique values
0 missing
ATS8inumeric6 unique values
0 missing
Eig15_EA.ed.numeric3 unique values
0 missing
ATS8mnumeric6 unique values
0 missing
Eig15_EA.ri.numeric3 unique values
0 missing
ATS8pnumeric6 unique values
0 missing
Eta_alphanumeric8 unique values
0 missing
ATS8snumeric6 unique values
0 missing
Eta_alpha_Anumeric8 unique values
0 missing
ATS8vnumeric6 unique values
0 missing
Eta_Bnumeric7 unique values
0 missing
ATSC1enumeric8 unique values
0 missing
Eta_B_Anumeric8 unique values
0 missing
ATSC1inumeric7 unique values
0 missing
Eta_betanumeric8 unique values
0 missing
ATSC1mnumeric8 unique values
0 missing
Eta_beta_Anumeric8 unique values
0 missing
ATSC1pnumeric8 unique values
0 missing
Eta_betaSnumeric8 unique values
0 missing
ATSC1snumeric10 unique values
0 missing
Eta_betaS_Anumeric8 unique values
0 missing
ATSC1vnumeric8 unique values
0 missing
Eta_Cnumeric10 unique values
0 missing
ATSC2inumeric9 unique values
0 missing
Eta_C_Anumeric10 unique values
0 missing
ATSC2mnumeric10 unique values
0 missing
Eta_epsinumeric8 unique values
0 missing
ATSC2pnumeric10 unique values
0 missing
Eta_epsi_Anumeric8 unique values
0 missing
ATSC2snumeric10 unique values
0 missing
Eta_Fnumeric10 unique values
0 missing
ATSC2vnumeric10 unique values
0 missing
Eta_F_Anumeric10 unique values
0 missing
ATSC3enumeric10 unique values
0 missing
Eta_FLnumeric10 unique values
0 missing
ATSC3inumeric10 unique values
0 missing
Eta_FL_Anumeric8 unique values
0 missing
ATSC3mnumeric10 unique values
0 missing
Eta_Lnumeric10 unique values
0 missing
ATSC3pnumeric10 unique values
0 missing
Eta_L_Anumeric9 unique values
0 missing
ATSC3snumeric10 unique values
0 missing
Eta_sh_ynumeric8 unique values
0 missing
ATSC3vnumeric10 unique values
0 missing
GATS1enumeric8 unique values
0 missing
ATSC4enumeric10 unique values
0 missing
GATS1inumeric8 unique values
0 missing
ATSC4inumeric10 unique values
0 missing
GATS1mnumeric8 unique values
0 missing
ATSC4mnumeric10 unique values
0 missing
GATS1pnumeric8 unique values
0 missing
ATSC4pnumeric10 unique values
0 missing
GATS1snumeric10 unique values
0 missing
ATSC4snumeric10 unique values
0 missing
GATS1vnumeric8 unique values
0 missing
ATSC4vnumeric10 unique values
0 missing
GATS2enumeric9 unique values
0 missing
ATSC5enumeric10 unique values
0 missing
GATS2inumeric10 unique values
0 missing
ATSC5inumeric10 unique values
0 missing
GATS2pnumeric10 unique values
0 missing
ATSC5mnumeric10 unique values
0 missing
GATS2snumeric10 unique values
0 missing
ATSC5pnumeric10 unique values
0 missing
GATS2vnumeric10 unique values
0 missing
ATSC5snumeric10 unique values
0 missing
GATS3enumeric10 unique values
0 missing
ATSC5vnumeric10 unique values
0 missing
ATSC6enumeric10 unique values
0 missing
ATSC6inumeric10 unique values
0 missing
ATSC6mnumeric10 unique values
0 missing
ATSC6pnumeric10 unique values
0 missing
ATSC6snumeric10 unique values
0 missing
ATSC6vnumeric10 unique values
0 missing
ATSC7enumeric10 unique values
0 missing
ATSC7inumeric10 unique values
0 missing
ATSC7mnumeric10 unique values
0 missing
ATSC7pnumeric10 unique values
0 missing
ATSC7snumeric10 unique values
0 missing
ATSC7vnumeric10 unique values
0 missing
ATSC8enumeric7 unique values
0 missing
ATSC8inumeric7 unique values
0 missing
ATSC8mnumeric7 unique values
0 missing
ATSC8pnumeric7 unique values
0 missing
ATSC8snumeric7 unique values
0 missing
ATSC8vnumeric7 unique values
0 missing
BACnumeric7 unique values
0 missing
BBInumeric6 unique values
0 missing
BIC0numeric8 unique values
0 missing
BIC1numeric10 unique values
0 missing
BIC2numeric10 unique values
0 missing
BIC3numeric8 unique values
0 missing
BIC4numeric10 unique values
0 missing
BIC5numeric10 unique values
0 missing
BIDnumeric9 unique values
0 missing
BLInumeric8 unique values
0 missing
BLTA96numeric8 unique values
0 missing
BLTD48numeric8 unique values
0 missing
BLTF96numeric8 unique values
0 missing
C.numeric6 unique values
0 missing
C.001numeric2 unique values
0 missing
C.002numeric3 unique values
0 missing
C.005numeric2 unique values
0 missing
C.006numeric3 unique values
0 missing
C.008numeric3 unique values
0 missing
CATS2D_01_LLnumeric3 unique values
0 missing
CATS2D_02_ALnumeric2 unique values
0 missing
CATS2D_02_DLnumeric2 unique values
0 missing
CATS2D_02_LLnumeric2 unique values
0 missing
CATS2D_03_ALnumeric2 unique values
0 missing
CATS2D_03_DAnumeric3 unique values
0 missing
CATS2D_03_DDnumeric6 unique values
0 missing
CATS2D_03_DLnumeric2 unique values
0 missing
CATS2D_04_ALnumeric2 unique values
0 missing
CATS2D_04_DAnumeric2 unique values
0 missing
CATS2D_04_DDnumeric5 unique values
0 missing
CATS2D_04_DLnumeric2 unique values
0 missing
CATS2D_05_DDnumeric3 unique values
0 missing
CATS2D_05_DLnumeric4 unique values
0 missing
CATS2D_06_DDnumeric3 unique values
0 missing
CATS2D_06_DLnumeric3 unique values
0 missing
CATS2D_07_DLnumeric3 unique values
0 missing
CATS2D_08_DLnumeric2 unique values
0 missing
CENTnumeric8 unique values
0 missing
Chi0_AEA.bo.numeric9 unique values
0 missing
Chi0_AEA.dm.numeric9 unique values
0 missing
Chi0_AEA.ed.numeric9 unique values
0 missing
Chi0_AEA.ri.numeric9 unique values
0 missing
Chi0_EAnumeric9 unique values
0 missing
Chi0_EA.bo.numeric9 unique values
0 missing
Chi0_EA.dm.numeric10 unique values
0 missing
Chi0_EA.ed.numeric9 unique values
0 missing
Chi0_EA.ri.numeric10 unique values
0 missing
Chi1_AEA.bo.numeric9 unique values
0 missing
Chi1_AEA.dm.numeric9 unique values
0 missing
Chi1_AEA.ed.numeric9 unique values
0 missing
Chi1_AEA.ri.numeric9 unique values
0 missing
Chi1_EAnumeric9 unique values
0 missing
Chi1_EA.bo.numeric9 unique values
0 missing
Chi1_EA.dm.numeric10 unique values
0 missing
Chi1_EA.ed.numeric9 unique values
0 missing
Chi1_EA.ri.numeric10 unique values
0 missing
CIC0numeric8 unique values
0 missing
CIC1numeric10 unique values
0 missing
CIC2numeric10 unique values
0 missing
CIC3numeric10 unique values
0 missing
CIC4numeric10 unique values
0 missing
CIC5numeric10 unique values
0 missing
CIDnumeric9 unique values
0 missing
CMC.80numeric2 unique values
0 missing
CSInumeric9 unique values
0 missing
DBInumeric7 unique values
0 missing
D.Dtr05numeric6 unique values
0 missing
D.Dtr06numeric5 unique values
0 missing
DECCnumeric8 unique values
0 missing
DELSnumeric10 unique values
0 missing
DLS_01numeric2 unique values
0 missing
DLS_02numeric4 unique values
0 missing
DLS_03numeric3 unique values
0 missing
DLS_04numeric3 unique values
0 missing
DLS_06numeric2 unique values
0 missing
DLS_consnumeric5 unique values
0 missing
Dznumeric8 unique values
0 missing
ECCnumeric8 unique values
0 missing
Eig01_AEA.bo.numeric9 unique values
0 missing
Eig01_AEA.dm.numeric10 unique values
0 missing
Eig01_AEA.ed.numeric9 unique values
0 missing
Eig01_AEA.ri.numeric10 unique values
0 missing
Eig01_EAnumeric9 unique values
0 missing
Eig01_EA.bo.numeric9 unique values
0 missing
Eig01_EA.dm.numeric2 unique values
0 missing
Eig01_EA.ed.numeric9 unique values
0 missing
Eig01_EA.ri.numeric10 unique values
0 missing
Eig02_AEA.bo.numeric8 unique values
0 missing
Eig02_AEA.dm.numeric10 unique values
0 missing
Eig02_AEA.ed.numeric8 unique values
0 missing
Eig02_AEA.ri.numeric9 unique values
0 missing
Eig02_EAnumeric8 unique values
0 missing
Eig02_EA.bo.numeric8 unique values
0 missing
Eig02_EA.ed.numeric8 unique values
0 missing
Eig02_EA.ri.numeric9 unique values
0 missing
Eig03_AEA.bo.numeric9 unique values
0 missing
Eig03_AEA.dm.numeric9 unique values
0 missing
Eig03_AEA.ed.numeric9 unique values
0 missing
Eig03_AEA.ri.numeric10 unique values
0 missing
Eig03_EAnumeric9 unique values
0 missing
Eig03_EA.bo.numeric9 unique values
0 missing
Eig03_EA.ed.numeric9 unique values
0 missing
Eig03_EA.ri.numeric10 unique values
0 missing
Eig04_AEA.bo.numeric8 unique values
0 missing
Eig04_AEA.dm.numeric10 unique values
0 missing
Eig04_AEA.ed.numeric9 unique values
0 missing
Eig04_AEA.ri.numeric10 unique values
0 missing
Eig04_EAnumeric8 unique values
0 missing
Eig04_EA.bo.numeric8 unique values
0 missing
Eig04_EA.ed.numeric9 unique values
0 missing
Eig04_EA.ri.numeric10 unique values
0 missing
Eig05_AEA.bo.numeric9 unique values
0 missing
Eig05_AEA.dm.numeric9 unique values
0 missing
Eig05_AEA.ed.numeric9 unique values
0 missing
Eig05_AEA.ri.numeric10 unique values
0 missing
Eig05_EAnumeric9 unique values
0 missing
Eig05_EA.bo.numeric9 unique values
0 missing
Eig05_EA.ed.numeric9 unique values
0 missing
Eig05_EA.ri.numeric10 unique values
0 missing
Eig06_AEA.bo.numeric9 unique values
0 missing
Eig06_AEA.dm.numeric10 unique values
0 missing
Eig06_AEA.ed.numeric9 unique values
0 missing
Eig06_AEA.ri.numeric10 unique values
0 missing
Eig06_EAnumeric9 unique values
0 missing
Eig06_EA.bo.numeric9 unique values
0 missing
Eig06_EA.ed.numeric9 unique values
0 missing
Eig06_EA.ri.numeric10 unique values
0 missing
Eig07_AEA.bo.numeric9 unique values
0 missing
Eig07_AEA.dm.numeric10 unique values
0 missing
Eig07_AEA.ed.numeric9 unique values
0 missing
Eig07_AEA.ri.numeric10 unique values
0 missing
Eig07_EAnumeric9 unique values
0 missing
Eig07_EA.bo.numeric9 unique values
0 missing
Eig07_EA.ed.numeric9 unique values
0 missing
Eig07_EA.ri.numeric10 unique values
0 missing
Eig08_AEA.bo.numeric9 unique values
0 missing
Eig08_AEA.dm.numeric9 unique values
0 missing
Eig08_AEA.ed.numeric9 unique values
0 missing
Eig08_AEA.ri.numeric10 unique values
0 missing
Eig08_EAnumeric9 unique values
0 missing
Eig08_EA.bo.numeric9 unique values
0 missing
Eig08_EA.ed.numeric9 unique values
0 missing
Eig08_EA.ri.numeric9 unique values
0 missing
Eig09_AEA.bo.numeric9 unique values
0 missing
Eig09_AEA.dm.numeric10 unique values
0 missing
Eig09_AEA.ed.numeric9 unique values
0 missing
Eig09_AEA.ri.numeric10 unique values
0 missing

62 properties

11
Number of instances (rows) of the dataset.
347
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.
346
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.
31.55
Number of attributes divided by the number of instances.
Average number of distinct values among the attributes of the nominal type.
-1.05
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.
0.15
Mean skewness among attributes of the numeric type.
1.01
Second quartile (Median) of means among attributes of the numeric type.
Percentage of instances belonging to the most frequent class.
1.91
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.
0.21
Second quartile (Median) of skewness among attributes of the numeric type.
Maximum entropy among attributes.
-2.44
Minimum kurtosis among attributes of the numeric type.
0
Percentage of binary attributes.
0.52
Second quartile (Median) of standard deviation of attributes of the numeric type.
11
Maximum kurtosis among attributes of the numeric type.
-4.15
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
107.73
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.
-0.49
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.
99.71
Percentage of numeric attributes.
3.41
Third quartile of means among attributes of the numeric type.
The maximum number of distinct values among attributes of the nominal type.
-3.32
Minimum skewness among attributes of the numeric type.
0.29
Percentage of nominal attributes.
Third quartile of mutual information between the nominal attributes and the target attribute.
3.32
Maximum skewness among attributes of the numeric type.
0
Minimum standard deviation of attributes of the numeric type.
First quartile of entropy among attributes.
0.64
Third quartile of skewness among attributes of the numeric type.
67.86
Maximum standard deviation of attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
-1.38
First quartile of kurtosis among attributes of the numeric type.
1.02
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.
0.13
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
-0.47
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.
4.38
Mean of means among attributes of the numeric type.
-0.21
First quartile of skewness among attributes of the numeric type.
0.85
Average class difference between consecutive instances.
Average mutual information between the nominal attributes and the target attribute.
0.21
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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