Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3034

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3034

deactivated ARFF Publicly available Visibility: public Uploaded 16-07-2016 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: CHEMBL3034 (TID: 10496), and it has 40 rows and 355 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.

357 features

pXC50 (target)numeric31 unique values
0 missing
molecule_id (row identifier)nominal40 unique values
0 missing
Eig01_EA.ri.numeric28 unique values
0 missing
MATS5enumeric29 unique values
0 missing
Eig02_AEA.bo.numeric25 unique values
0 missing
nCsp3numeric10 unique values
0 missing
Eig02_AEA.dm.numeric9 unique values
0 missing
AACnumeric27 unique values
0 missing
Eig02_AEA.ed.numeric19 unique values
0 missing
AECCnumeric27 unique values
0 missing
Eig02_AEA.ri.numeric25 unique values
0 missing
ALOGPnumeric34 unique values
0 missing
Eig02_EAnumeric25 unique values
0 missing
ALOGP2numeric34 unique values
0 missing
Eig02_EA.bo.numeric21 unique values
0 missing
AMRnumeric34 unique values
0 missing
Eig02_EA.dm.numeric9 unique values
0 missing
AMWnumeric27 unique values
0 missing
Eig02_EA.ed.numeric23 unique values
0 missing
ARRnumeric21 unique values
0 missing
Eig02_EA.ri.numeric22 unique values
0 missing
ATS1enumeric27 unique values
0 missing
Eig03_AEA.bo.numeric20 unique values
0 missing
ATS1inumeric27 unique values
0 missing
Eig03_AEA.dm.numeric30 unique values
0 missing
ATS1mnumeric29 unique values
0 missing
Eig03_AEA.ed.numeric24 unique values
0 missing
ATS1pnumeric29 unique values
0 missing
Eig03_AEA.ri.numeric27 unique values
0 missing
ATS1snumeric30 unique values
0 missing
Eig03_EAnumeric24 unique values
0 missing
ATS1vnumeric29 unique values
0 missing
Eig03_EA.bo.numeric16 unique values
0 missing
ATS2enumeric30 unique values
0 missing
Eig03_EA.dm.numeric13 unique values
0 missing
ATS2inumeric30 unique values
0 missing
Eig03_EA.ed.numeric24 unique values
0 missing
ATS2mnumeric32 unique values
0 missing
Eig03_EA.ri.numeric24 unique values
0 missing
ATS2pnumeric31 unique values
0 missing
Eig04_AEA.bo.numeric26 unique values
0 missing
ATS2snumeric33 unique values
0 missing
Eig04_AEA.dm.numeric28 unique values
0 missing
ATS2vnumeric32 unique values
0 missing
Eig04_AEA.ed.numeric28 unique values
0 missing
ATS3enumeric33 unique values
0 missing
Eig04_AEA.ri.numeric31 unique values
0 missing
ATS3inumeric33 unique values
0 missing
Eig04_EAnumeric28 unique values
0 missing
ATS3mnumeric33 unique values
0 missing
Eig04_EA.bo.numeric24 unique values
0 missing
ATS3pnumeric34 unique values
0 missing
Eig04_EA.dm.numeric14 unique values
0 missing
ATS3snumeric33 unique values
0 missing
Eig04_EA.ed.numeric28 unique values
0 missing
ATS3vnumeric32 unique values
0 missing
Eig04_EA.ri.numeric32 unique values
0 missing
ATS4enumeric34 unique values
0 missing
Eig05_AEA.bo.numeric28 unique values
0 missing
ATS4inumeric33 unique values
0 missing
Eig05_AEA.dm.numeric29 unique values
0 missing
ATS4mnumeric34 unique values
0 missing
Eig05_AEA.ed.numeric28 unique values
0 missing
ATS4pnumeric33 unique values
0 missing
Eig05_AEA.ri.numeric33 unique values
0 missing
ATS4snumeric32 unique values
0 missing
Eig05_EAnumeric28 unique values
0 missing
ATS4vnumeric33 unique values
0 missing
Eig05_EA.bo.numeric27 unique values
0 missing
ATS5enumeric32 unique values
0 missing
Eig05_EA.dm.numeric11 unique values
0 missing
ATS5inumeric33 unique values
0 missing
Eig05_EA.ed.numeric28 unique values
0 missing
ATS5mnumeric31 unique values
0 missing
Eig05_EA.ri.numeric33 unique values
0 missing
ATS5pnumeric32 unique values
0 missing
Eig06_AEA.bo.numeric24 unique values
0 missing
ATS5snumeric34 unique values
0 missing
Eig06_AEA.dm.numeric27 unique values
0 missing
ATS5vnumeric33 unique values
0 missing
Eig06_AEA.ed.numeric24 unique values
0 missing
ATS6enumeric32 unique values
0 missing
Eig06_AEA.ri.numeric25 unique values
0 missing
ATS6inumeric32 unique values
0 missing
Eig06_EAnumeric24 unique values
0 missing
ATS6mnumeric32 unique values
0 missing
Eig06_EA.bo.numeric28 unique values
0 missing
ATS6pnumeric33 unique values
0 missing
Eig06_EA.dm.numeric9 unique values
0 missing
ATS6snumeric34 unique values
0 missing
Eig06_EA.ed.numeric25 unique values
0 missing
ATS6vnumeric33 unique values
0 missing
Eig06_EA.ri.numeric27 unique values
0 missing
ATS7enumeric33 unique values
0 missing
Eig07_AEA.bo.numeric21 unique values
0 missing
ATS7inumeric30 unique values
0 missing
Eig07_AEA.dm.numeric24 unique values
0 missing
ATS7mnumeric33 unique values
0 missing
Eig07_AEA.ed.numeric20 unique values
0 missing
ATS7pnumeric33 unique values
0 missing
Eig07_AEA.ri.numeric22 unique values
0 missing
ATS7snumeric33 unique values
0 missing
Eig07_EAnumeric21 unique values
0 missing
ATS7vnumeric32 unique values
0 missing
Eig07_EA.bo.numeric20 unique values
0 missing
ATS8enumeric32 unique values
0 missing
Eig07_EA.dm.numeric2 unique values
0 missing
ATS8inumeric33 unique values
0 missing
Eig07_EA.ed.numeric21 unique values
0 missing
ATS8mnumeric31 unique values
0 missing
Eig07_EA.ri.numeric23 unique values
0 missing
ATS8pnumeric31 unique values
0 missing
Eig08_AEA.bo.numeric28 unique values
0 missing
ATS8snumeric31 unique values
0 missing
Eig08_AEA.dm.numeric18 unique values
0 missing
ATS8vnumeric33 unique values
0 missing
Eig08_AEA.ed.numeric25 unique values
0 missing
ATSC1enumeric21 unique values
0 missing
Eig08_AEA.ri.numeric33 unique values
0 missing
ATSC1inumeric27 unique values
0 missing
Eig08_EAnumeric28 unique values
0 missing
ATSC1mnumeric29 unique values
0 missing
Eig08_EA.bo.numeric27 unique values
0 missing
ATSC1pnumeric29 unique values
0 missing
Eig08_EA.dm.numeric2 unique values
0 missing
ATSC1snumeric34 unique values
0 missing
Eig08_EA.ed.numeric28 unique values
0 missing
ATSC1vnumeric28 unique values
0 missing
Eig08_EA.ri.numeric32 unique values
0 missing
ATSC2enumeric30 unique values
0 missing
Eig09_AEA.bo.numeric23 unique values
0 missing
ATSC2inumeric30 unique values
0 missing
Eig09_AEA.dm.numeric25 unique values
0 missing
ATSC2mnumeric33 unique values
0 missing
Eig09_AEA.ed.numeric23 unique values
0 missing
ATSC2pnumeric33 unique values
0 missing
Eig09_AEA.ri.numeric31 unique values
0 missing
ATSC2snumeric34 unique values
0 missing
Eig09_EAnumeric27 unique values
0 missing
ATSC2vnumeric33 unique values
0 missing
Eig09_EA.bo.numeric26 unique values
0 missing
ATSC3enumeric30 unique values
0 missing
Eig09_EA.dm.numeric2 unique values
0 missing
ATSC3inumeric34 unique values
0 missing
Eig09_EA.ed.numeric27 unique values
0 missing
ATSC3mnumeric34 unique values
0 missing
Eig09_EA.ri.numeric30 unique values
0 missing
ATSC3pnumeric34 unique values
0 missing
Eig10_AEA.bo.numeric21 unique values
0 missing
ATSC3snumeric34 unique values
0 missing
Eig10_AEA.dm.numeric18 unique values
0 missing
ATSC3vnumeric34 unique values
0 missing
Eig10_AEA.ed.numeric27 unique values
0 missing
ATSC4enumeric32 unique values
0 missing
Eig10_AEA.ri.numeric25 unique values
0 missing
ATSC4inumeric34 unique values
0 missing
Eig10_EAnumeric20 unique values
0 missing
ATSC4mnumeric34 unique values
0 missing
Eig10_EA.bo.numeric22 unique values
0 missing
ATSC4pnumeric34 unique values
0 missing
Eig10_EA.dm.numeric2 unique values
0 missing
ATSC4snumeric34 unique values
0 missing
Eig10_EA.ed.numeric26 unique values
0 missing
ATSC4vnumeric34 unique values
0 missing
Eig10_EA.ri.numeric25 unique values
0 missing
ATSC5enumeric31 unique values
0 missing
Eig11_AEA.bo.numeric20 unique values
0 missing
ATSC5inumeric33 unique values
0 missing
Eig11_AEA.dm.numeric21 unique values
0 missing
ATSC5mnumeric34 unique values
0 missing
Eig11_AEA.ed.numeric23 unique values
0 missing
ATSC5pnumeric34 unique values
0 missing
Eig11_AEA.ri.numeric19 unique values
0 missing
ATSC5snumeric34 unique values
0 missing
Eig11_EAnumeric18 unique values
0 missing
ATSC5vnumeric34 unique values
0 missing
Eig11_EA.bo.numeric18 unique values
0 missing
ATSC6enumeric30 unique values
0 missing
Eig11_EA.dm.numeric2 unique values
0 missing
ATSC6inumeric32 unique values
0 missing
Eig11_EA.ed.numeric21 unique values
0 missing
ATSC6mnumeric33 unique values
0 missing
Eig11_EA.ri.numeric19 unique values
0 missing
ATSC6pnumeric33 unique values
0 missing
Eig12_AEA.bo.numeric18 unique values
0 missing
ATSC6snumeric34 unique values
0 missing
Eig12_AEA.dm.numeric23 unique values
0 missing
ATSC6vnumeric33 unique values
0 missing
Eig12_AEA.ed.numeric24 unique values
0 missing
ATSC7enumeric32 unique values
0 missing
Eig12_AEA.ri.numeric24 unique values
0 missing
ATSC7inumeric33 unique values
0 missing
Eig12_EAnumeric21 unique values
0 missing
ATSC7mnumeric33 unique values
0 missing
Eig12_EA.bo.numeric23 unique values
0 missing
ATSC7pnumeric32 unique values
0 missing
Eig12_EA.ed.numeric25 unique values
0 missing
ATSC7snumeric34 unique values
0 missing
Eig12_EA.ri.numeric24 unique values
0 missing
ATSC7vnumeric33 unique values
0 missing
Eig13_AEA.bo.numeric24 unique values
0 missing
ATSC8enumeric32 unique values
0 missing
ATSC8inumeric32 unique values
0 missing
ATSC8mnumeric33 unique values
0 missing
ATSC8pnumeric33 unique values
0 missing
ATSC8snumeric34 unique values
0 missing
ATSC8vnumeric33 unique values
0 missing
BACnumeric20 unique values
0 missing
BBInumeric19 unique values
0 missing
BIC0numeric25 unique values
0 missing
BIC1numeric33 unique values
0 missing
BIC2numeric28 unique values
0 missing
BIC3numeric24 unique values
0 missing
BIC4numeric20 unique values
0 missing
BIC5numeric20 unique values
0 missing
BIDnumeric17 unique values
0 missing
BLInumeric28 unique values
0 missing
BLTA96numeric28 unique values
0 missing
BLTD48numeric27 unique values
0 missing
BLTF96numeric27 unique values
0 missing
C.numeric20 unique values
0 missing
C.001numeric8 unique values
0 missing
C.002numeric7 unique values
0 missing
C.003numeric4 unique values
0 missing
C.004numeric3 unique values
0 missing
C.005numeric2 unique values
0 missing
C.006numeric7 unique values
0 missing
C.008numeric4 unique values
0 missing
C.011numeric2 unique values
0 missing
C.012numeric2 unique values
0 missing
C.024numeric9 unique values
0 missing
C.025numeric4 unique values
0 missing
C.026numeric4 unique values
0 missing
C.027numeric4 unique values
0 missing
C.028numeric2 unique values
0 missing
C.029numeric2 unique values
0 missing
C.031numeric2 unique values
0 missing
C.033numeric2 unique values
0 missing
C.034numeric3 unique values
0 missing
C.035numeric2 unique values
0 missing
C.036numeric2 unique values
0 missing
C.038numeric2 unique values
0 missing
C.040numeric4 unique values
0 missing
C.041numeric3 unique values
0 missing
C.043numeric2 unique values
0 missing
CATS2D_01_AAnumeric2 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_LLnumeric12 unique values
0 missing
CATS2D_02_AAnumeric5 unique values
0 missing
CATS2D_02_ALnumeric10 unique values
0 missing
CATS2D_02_ANnumeric2 unique values
0 missing
CATS2D_02_DAnumeric4 unique values
0 missing
CATS2D_02_DDnumeric2 unique values
0 missing
CATS2D_02_DLnumeric6 unique values
0 missing
CATS2D_02_LLnumeric11 unique values
0 missing
CATS2D_03_AAnumeric5 unique values
0 missing
CATS2D_03_ALnumeric12 unique values
0 missing
CATS2D_03_DAnumeric4 unique values
0 missing
CATS2D_03_DDnumeric3 unique values
0 missing
CATS2D_03_DLnumeric5 unique values
0 missing
CATS2D_03_LLnumeric8 unique values
0 missing
CATS2D_04_AAnumeric3 unique values
0 missing
CATS2D_04_ALnumeric9 unique values
0 missing
CATS2D_04_DAnumeric3 unique values
0 missing
CATS2D_04_DDnumeric2 unique values
0 missing
CATS2D_04_DLnumeric8 unique values
0 missing
CATS2D_04_LLnumeric8 unique values
0 missing
CATS2D_04_NLnumeric2 unique values
0 missing
CATS2D_05_AAnumeric6 unique values
0 missing
CATS2D_05_ALnumeric10 unique values
0 missing
CATS2D_05_DAnumeric4 unique values
0 missing
CATS2D_05_DLnumeric10 unique values
0 missing
CATS2D_05_LLnumeric10 unique values
0 missing
CATS2D_05_NLnumeric2 unique values
0 missing
CATS2D_06_AAnumeric5 unique values
0 missing
CATS2D_06_ALnumeric8 unique values
0 missing
CATS2D_06_DAnumeric5 unique values
0 missing
CATS2D_06_DDnumeric2 unique values
0 missing
CATS2D_06_DLnumeric7 unique values
0 missing
CATS2D_06_LLnumeric8 unique values
0 missing
CATS2D_07_AAnumeric4 unique values
0 missing
CATS2D_07_ALnumeric7 unique values
0 missing
CATS2D_07_DAnumeric3 unique values
0 missing
CATS2D_07_DDnumeric2 unique values
0 missing
CATS2D_07_DLnumeric5 unique values
0 missing
CATS2D_07_DNnumeric2 unique values
0 missing
CATS2D_07_LLnumeric12 unique values
0 missing
CATS2D_08_AAnumeric4 unique values
0 missing
CATS2D_08_ALnumeric11 unique values
0 missing
CATS2D_08_DAnumeric3 unique values
0 missing
CATS2D_08_DDnumeric2 unique values
0 missing
CATS2D_08_DLnumeric7 unique values
0 missing
CATS2D_08_LLnumeric12 unique values
0 missing
CATS2D_09_AAnumeric4 unique values
0 missing
CATS2D_09_ALnumeric10 unique values
0 missing
CATS2D_09_DAnumeric3 unique values
0 missing
CATS2D_09_DLnumeric7 unique values
0 missing
CATS2D_09_LLnumeric11 unique values
0 missing
CENTnumeric28 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.numeric29 unique values
0 missing
Chi0_EA.dm.numeric22 unique values
0 missing
Chi0_EA.ed.numeric28 unique values
0 missing
Chi0_EA.ri.numeric33 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.numeric29 unique values
0 missing
Chi1_EA.dm.numeric21 unique values
0 missing
Chi1_EA.ed.numeric28 unique values
0 missing
Chi1_EA.ri.numeric33 unique values
0 missing
CIC0numeric27 unique values
0 missing
CIC1numeric33 unique values
0 missing
CIC2numeric30 unique values
0 missing
CIC3numeric29 unique values
0 missing
CIC4numeric27 unique values
0 missing
CIC5numeric27 unique values
0 missing
CIDnumeric25 unique values
0 missing
CMC.80numeric2 unique values
0 missing
cRo5numeric2 unique values
0 missing
CSInumeric28 unique values
0 missing
DBInumeric21 unique values
0 missing
D.Dtr03numeric2 unique values
0 missing
D.Dtr04numeric2 unique values
0 missing
D.Dtr05numeric23 unique values
0 missing
D.Dtr06numeric19 unique values
0 missing
D.Dtr07numeric4 unique values
0 missing
D.Dtr09numeric13 unique values
0 missing
DECCnumeric26 unique values
0 missing
DELSnumeric34 unique values
0 missing
Depressant.80numeric2 unique values
0 missing
DLS_01numeric3 unique values
0 missing
DLS_02numeric4 unique values
0 missing
DLS_03numeric4 unique values
0 missing
DLS_04numeric4 unique values
0 missing
DLS_05numeric2 unique values
0 missing
DLS_06numeric4 unique values
0 missing
DLS_07numeric3 unique values
0 missing
DLS_consnumeric11 unique values
0 missing
Dznumeric21 unique values
0 missing
ECCnumeric27 unique values
0 missing
Eig01_AEA.bo.numeric26 unique values
0 missing
Eig01_AEA.dm.numeric16 unique values
0 missing
Eig01_AEA.ed.numeric26 unique values
0 missing
Eig01_AEA.ri.numeric30 unique values
0 missing
Eig01_EAnumeric26 unique values
0 missing
Eig01_EA.bo.numeric23 unique values
0 missing
Eig01_EA.dm.numeric9 unique values
0 missing
Eig01_EA.ed.numeric25 unique values
0 missing

62 properties

40
Number of instances (rows) of the dataset.
357
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.
356
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.
8.93
Number of attributes divided by the number of instances.
Average number of distinct values among the attributes of the nominal type.
2
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.
0.09
Mean skewness among attributes of the numeric type.
3.38
Second quartile (Median) of means among attributes of the numeric type.
Percentage of instances belonging to the most frequent class.
7.91
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.
-0.19
Second quartile (Median) of skewness among attributes of the numeric type.
Maximum entropy among attributes.
-2.11
Minimum kurtosis among attributes of the numeric type.
0
Percentage of binary attributes.
0.43
Second quartile (Median) of standard deviation of attributes of the numeric type.
40
Maximum kurtosis among attributes of the numeric type.
-3.07
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
2178.73
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.
4.66
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.
6.23
Third quartile of means among attributes of the numeric type.
The maximum number of distinct values among attributes of the nominal type.
-6.32
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.
6.32
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.
0.62
Third quartile of skewness among attributes of the numeric type.
1130.46
Maximum standard deviation of attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
-0.33
First quartile of kurtosis among attributes of the numeric type.
1.78
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.
1.18
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
4.47
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.
19.1
Mean of means among attributes of the numeric type.
-1.02
First quartile of skewness among attributes of the numeric type.
-0.15
Average class difference between consecutive instances.
Average mutual information between the nominal attributes and the target attribute.
0.23
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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