Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6115

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6115

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: CHEMBL6115 (TID: 102753), and it has 37 rows and 356 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.

358 features

pXC50 (target)numeric33 unique values
0 missing
molecule_id (row identifier)nominal37 unique values
0 missing
Chi0_EA.ri.numeric32 unique values
0 missing
ATSC5mnumeric34 unique values
0 missing
Chi1_AEA.bo.numeric23 unique values
0 missing
O.numeric14 unique values
0 missing
Chi1_AEA.dm.numeric23 unique values
0 missing
CATS2D_05_ALnumeric11 unique values
0 missing
Chi1_AEA.ed.numeric23 unique values
0 missing
CATS2D_05_NLnumeric3 unique values
0 missing
Chi1_AEA.ri.numeric23 unique values
0 missing
MATS6mnumeric34 unique values
0 missing
Chi1_EAnumeric23 unique values
0 missing
SpMin1_Bh.s.numeric16 unique values
0 missing
Chi1_EA.bo.numeric28 unique values
0 missing
SpMin8_Bh.e.numeric20 unique values
0 missing
Chi1_EA.dm.numeric33 unique values
0 missing
SpMin6_Bh.m.numeric23 unique values
0 missing
Chi1_EA.ed.numeric29 unique values
0 missing
ATS4pnumeric32 unique values
0 missing
Chi1_EA.ri.numeric33 unique values
0 missing
ATSC3mnumeric32 unique values
0 missing
CIC0numeric26 unique values
0 missing
GATS7inumeric34 unique values
0 missing
CIC1numeric28 unique values
0 missing
GATS6vnumeric34 unique values
0 missing
CIC2numeric29 unique values
0 missing
ATS3pnumeric30 unique values
0 missing
CIC3numeric27 unique values
0 missing
SpMax1_Bh.p.numeric18 unique values
0 missing
CIC4numeric22 unique values
0 missing
ATSC7inumeric34 unique values
0 missing
CIC5numeric19 unique values
0 missing
SpMax2_Bh.p.numeric16 unique values
0 missing
CIDnumeric18 unique values
0 missing
SpMax5_Bh.p.numeric21 unique values
0 missing
Cl.089numeric4 unique values
0 missing
IDDEnumeric23 unique values
0 missing
Cl.090numeric2 unique values
0 missing
GATS6mnumeric34 unique values
0 missing
CMC.50numeric2 unique values
0 missing
GATS1vnumeric27 unique values
0 missing
CMC.80numeric2 unique values
0 missing
MATS1mnumeric25 unique values
0 missing
cRo5numeric2 unique values
0 missing
CATS2D_08_ANnumeric2 unique values
0 missing
CSInumeric25 unique values
0 missing
SpMax1_Bh.i.numeric23 unique values
0 missing
DBInumeric13 unique values
0 missing
MATS1snumeric26 unique values
0 missing
D.Dtr03numeric2 unique values
0 missing
SpMin1_Bh.v.numeric17 unique values
0 missing
D.Dtr05numeric27 unique values
0 missing
ATSC5vnumeric34 unique values
0 missing
D.Dtr06numeric24 unique values
0 missing
SpMin7_Bh.s.numeric20 unique values
0 missing
D.Dtr09numeric3 unique values
0 missing
Mpnumeric24 unique values
0 missing
D.Dtr10numeric2 unique values
0 missing
CATS2D_09_ALnumeric8 unique values
0 missing
DECCnumeric24 unique values
0 missing
TIC1numeric28 unique values
0 missing
DELSnumeric34 unique values
0 missing
TIC2numeric29 unique values
0 missing
Depressant.80numeric2 unique values
0 missing
ATS1inumeric28 unique values
0 missing
DLS_01numeric3 unique values
0 missing
ATS3inumeric29 unique values
0 missing
DLS_02numeric4 unique values
0 missing
ATS4inumeric31 unique values
0 missing
DLS_03numeric4 unique values
0 missing
ATSC1pnumeric28 unique values
0 missing
DLS_04numeric6 unique values
0 missing
Sinumeric27 unique values
0 missing
DLS_05numeric3 unique values
0 missing
SpMin5_Bh.v.numeric26 unique values
0 missing
DLS_06numeric4 unique values
0 missing
X5Avnumeric9 unique values
0 missing
DLS_07numeric2 unique values
0 missing
SpMax6_Bh.p.numeric24 unique values
0 missing
DLS_consnumeric14 unique values
0 missing
ATSC7snumeric34 unique values
0 missing
Dznumeric24 unique values
0 missing
SpMin1_Bh.e.numeric17 unique values
0 missing
ECCnumeric24 unique values
0 missing
SpMin1_Bh.m.numeric20 unique values
0 missing
Eig01_AEA.bo.numeric21 unique values
0 missing
ATS5enumeric33 unique values
0 missing
Eig01_AEA.dm.numeric19 unique values
0 missing
P_VSA_p_1numeric25 unique values
0 missing
Eig01_AEA.ed.numeric21 unique values
0 missing
ATS2inumeric28 unique values
0 missing
Eig01_AEA.ri.numeric25 unique values
0 missing
ATS6inumeric33 unique values
0 missing
Eig01_EAnumeric20 unique values
0 missing
ATSC4inumeric33 unique values
0 missing
Eig01_EA.bo.numeric16 unique values
0 missing
SpMin5_Bh.p.numeric25 unique values
0 missing
Eig01_EA.dm.numeric5 unique values
0 missing
MAXDPnumeric34 unique values
0 missing
Eig01_EA.ed.numeric23 unique values
0 missing
SpMax1_Bh.e.numeric22 unique values
0 missing
Eig01_EA.ri.numeric23 unique values
0 missing
AACnumeric26 unique values
0 missing
Eig02_AEA.bo.numeric24 unique values
0 missing
AECCnumeric25 unique values
0 missing
Eig02_AEA.dm.numeric18 unique values
0 missing
ALOGPnumeric28 unique values
0 missing
Eig02_AEA.ed.numeric24 unique values
0 missing
ALOGP2numeric29 unique values
0 missing
Eig02_AEA.ri.numeric27 unique values
0 missing
AMRnumeric29 unique values
0 missing
Eig02_EAnumeric27 unique values
0 missing
AMWnumeric27 unique values
0 missing
Eig02_EA.bo.numeric19 unique values
0 missing
ARRnumeric14 unique values
0 missing
Eig02_EA.dm.numeric7 unique values
0 missing
ATS1enumeric27 unique values
0 missing
Eig02_EA.ed.numeric26 unique values
0 missing
ATS1mnumeric28 unique values
0 missing
Eig02_EA.ri.numeric29 unique values
0 missing
ATS1pnumeric27 unique values
0 missing
Eig03_AEA.bo.numeric28 unique values
0 missing
ATS1snumeric31 unique values
0 missing
Eig03_AEA.dm.numeric30 unique values
0 missing
ATS1vnumeric28 unique values
0 missing
Eig03_AEA.ed.numeric26 unique values
0 missing
ATS2enumeric29 unique values
0 missing
Eig03_AEA.ri.numeric31 unique values
0 missing
ATS2mnumeric29 unique values
0 missing
Eig03_EAnumeric26 unique values
0 missing
ATS2pnumeric29 unique values
0 missing
Eig03_EA.bo.numeric28 unique values
0 missing
ATS2snumeric33 unique values
0 missing
Eig03_EA.dm.numeric6 unique values
0 missing
ATS2vnumeric28 unique values
0 missing
Eig03_EA.ed.numeric29 unique values
0 missing
ATS3enumeric31 unique values
0 missing
Eig03_EA.ri.numeric30 unique values
0 missing
ATS3mnumeric32 unique values
0 missing
Eig04_AEA.bo.numeric26 unique values
0 missing
ATS3snumeric34 unique values
0 missing
Eig04_AEA.dm.numeric29 unique values
0 missing
ATS3vnumeric32 unique values
0 missing
Eig04_AEA.ed.numeric29 unique values
0 missing
ATS4enumeric32 unique values
0 missing
Eig04_AEA.ri.numeric32 unique values
0 missing
ATS4mnumeric33 unique values
0 missing
Eig04_EAnumeric28 unique values
0 missing
ATS4snumeric34 unique values
0 missing
Eig04_EA.bo.numeric27 unique values
0 missing
ATS4vnumeric34 unique values
0 missing
Eig04_EA.dm.numeric4 unique values
0 missing
ATS5inumeric32 unique values
0 missing
Eig04_EA.ed.numeric29 unique values
0 missing
ATS5mnumeric33 unique values
0 missing
Eig04_EA.ri.numeric31 unique values
0 missing
ATS5pnumeric31 unique values
0 missing
Eig05_AEA.bo.numeric27 unique values
0 missing
ATS5snumeric32 unique values
0 missing
Eig05_AEA.dm.numeric31 unique values
0 missing
ATS5vnumeric34 unique values
0 missing
Eig05_AEA.ed.numeric27 unique values
0 missing
ATS6enumeric32 unique values
0 missing
Eig05_AEA.ri.numeric33 unique values
0 missing
ATS6mnumeric34 unique values
0 missing
Eig05_EAnumeric28 unique values
0 missing
ATS6pnumeric31 unique values
0 missing
Eig05_EA.bo.numeric28 unique values
0 missing
ATS6snumeric32 unique values
0 missing
Eig05_EA.dm.numeric3 unique values
0 missing
ATS6vnumeric34 unique values
0 missing
Eig05_EA.ed.numeric28 unique values
0 missing
ATS7enumeric33 unique values
0 missing
Eig05_EA.ri.numeric27 unique values
0 missing
ATS7inumeric32 unique values
0 missing
Eig06_AEA.bo.numeric28 unique values
0 missing
ATS7mnumeric33 unique values
0 missing
Eig06_AEA.dm.numeric32 unique values
0 missing
ATS7pnumeric33 unique values
0 missing
Eig06_AEA.ed.numeric29 unique values
0 missing
ATS7snumeric31 unique values
0 missing
Eig06_AEA.ri.numeric30 unique values
0 missing
ATS7vnumeric32 unique values
0 missing
Eig06_EAnumeric28 unique values
0 missing
ATS8enumeric34 unique values
0 missing
Eig06_EA.bo.numeric27 unique values
0 missing
ATS8inumeric32 unique values
0 missing
Eig06_EA.dm.numeric2 unique values
0 missing
ATS8mnumeric33 unique values
0 missing
Eig06_EA.ed.numeric29 unique values
0 missing
ATS8pnumeric32 unique values
0 missing
Eig06_EA.ri.numeric32 unique values
0 missing
ATS8snumeric34 unique values
0 missing
Eig07_AEA.bo.numeric26 unique values
0 missing
ATS8vnumeric33 unique values
0 missing
Eig07_AEA.dm.numeric30 unique values
0 missing
ATSC1enumeric28 unique values
0 missing
Eig07_AEA.ed.numeric29 unique values
0 missing
ATSC1inumeric28 unique values
0 missing
Eig07_AEA.ri.numeric32 unique values
0 missing
ATSC1mnumeric28 unique values
0 missing
Eig07_EAnumeric29 unique values
0 missing
ATSC1snumeric31 unique values
0 missing
ATSC1vnumeric28 unique values
0 missing
ATSC2enumeric28 unique values
0 missing
ATSC2inumeric28 unique values
0 missing
ATSC2mnumeric29 unique values
0 missing
ATSC2pnumeric29 unique values
0 missing
ATSC2snumeric34 unique values
0 missing
ATSC2vnumeric29 unique values
0 missing
ATSC3enumeric32 unique values
0 missing
ATSC3inumeric32 unique values
0 missing
ATSC3pnumeric32 unique values
0 missing
ATSC3snumeric34 unique values
0 missing
ATSC3vnumeric32 unique values
0 missing
ATSC4enumeric34 unique values
0 missing
ATSC4mnumeric34 unique values
0 missing
ATSC4pnumeric34 unique values
0 missing
ATSC4snumeric34 unique values
0 missing
ATSC4vnumeric34 unique values
0 missing
ATSC5enumeric34 unique values
0 missing
ATSC5inumeric33 unique values
0 missing
ATSC5pnumeric34 unique values
0 missing
ATSC5snumeric34 unique values
0 missing
ATSC6enumeric34 unique values
0 missing
ATSC6inumeric34 unique values
0 missing
ATSC6mnumeric34 unique values
0 missing
ATSC6pnumeric34 unique values
0 missing
ATSC6snumeric34 unique values
0 missing
ATSC6vnumeric34 unique values
0 missing
ATSC7enumeric34 unique values
0 missing
ATSC7mnumeric34 unique values
0 missing
ATSC7pnumeric33 unique values
0 missing
ATSC7vnumeric34 unique values
0 missing
ATSC8enumeric33 unique values
0 missing
ATSC8inumeric33 unique values
0 missing
ATSC8mnumeric34 unique values
0 missing
ATSC8pnumeric34 unique values
0 missing
ATSC8snumeric34 unique values
0 missing
ATSC8vnumeric34 unique values
0 missing
BACnumeric13 unique values
0 missing
BBInumeric15 unique values
0 missing
BIC0numeric25 unique values
0 missing
BIC1numeric25 unique values
0 missing
BIC2numeric24 unique values
0 missing
BIC3numeric24 unique values
0 missing
BIC4numeric19 unique values
0 missing
BIC5numeric18 unique values
0 missing
BIDnumeric13 unique values
0 missing
BLInumeric28 unique values
0 missing
BLTA96numeric21 unique values
0 missing
BLTD48numeric21 unique values
0 missing
BLTF96numeric21 unique values
0 missing
C.numeric16 unique values
0 missing
C.001numeric5 unique values
0 missing
C.002numeric3 unique values
0 missing
C.003numeric2 unique values
0 missing
C.004numeric2 unique values
0 missing
C.005numeric2 unique values
0 missing
C.006numeric2 unique values
0 missing
C.007numeric2 unique values
0 missing
C.008numeric4 unique values
0 missing
C.009numeric2 unique values
0 missing
C.013numeric2 unique values
0 missing
C.016numeric2 unique values
0 missing
C.019numeric2 unique values
0 missing
C.020numeric2 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.029numeric2 unique values
0 missing
C.030numeric2 unique values
0 missing
C.033numeric2 unique values
0 missing
C.035numeric2 unique values
0 missing
C.038numeric2 unique values
0 missing
C.040numeric3 unique values
0 missing
C.042numeric2 unique values
0 missing
C.043numeric2 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_AAnumeric2 unique values
0 missing
CATS2D_01_ANnumeric2 unique values
0 missing
CATS2D_01_DNnumeric2 unique values
0 missing
CATS2D_01_LLnumeric12 unique values
0 missing
CATS2D_01_NLnumeric2 unique values
0 missing
CATS2D_02_AAnumeric5 unique values
0 missing
CATS2D_02_ALnumeric6 unique values
0 missing
CATS2D_02_APnumeric2 unique values
0 missing
CATS2D_02_DAnumeric3 unique values
0 missing
CATS2D_02_DLnumeric4 unique values
0 missing
CATS2D_02_LLnumeric12 unique values
0 missing
CATS2D_03_AAnumeric6 unique values
0 missing
CATS2D_03_ALnumeric7 unique values
0 missing
CATS2D_03_APnumeric2 unique values
0 missing
CATS2D_03_DAnumeric5 unique values
0 missing
CATS2D_03_DLnumeric5 unique values
0 missing
CATS2D_03_DNnumeric2 unique values
0 missing
CATS2D_03_LLnumeric12 unique values
0 missing
CATS2D_03_NLnumeric2 unique values
0 missing
CATS2D_04_AAnumeric4 unique values
0 missing
CATS2D_04_ALnumeric5 unique values
0 missing
CATS2D_04_APnumeric2 unique values
0 missing
CATS2D_04_DAnumeric3 unique values
0 missing
CATS2D_04_DDnumeric3 unique values
0 missing
CATS2D_04_DLnumeric5 unique values
0 missing
CATS2D_04_LLnumeric9 unique values
0 missing
CATS2D_04_NLnumeric3 unique values
0 missing
CATS2D_05_AAnumeric4 unique values
0 missing
CATS2D_05_ANnumeric3 unique values
0 missing
CATS2D_05_DAnumeric3 unique values
0 missing
CATS2D_05_DDnumeric2 unique values
0 missing
CATS2D_05_DLnumeric7 unique values
0 missing
CATS2D_05_LLnumeric11 unique values
0 missing
CATS2D_06_AAnumeric6 unique values
0 missing
CATS2D_06_ALnumeric10 unique values
0 missing
CATS2D_06_ANnumeric2 unique values
0 missing
CATS2D_06_APnumeric2 unique values
0 missing
CATS2D_06_DAnumeric3 unique values
0 missing
CATS2D_06_DLnumeric8 unique values
0 missing
CATS2D_06_LLnumeric8 unique values
0 missing
CATS2D_06_NLnumeric4 unique values
0 missing
CATS2D_07_AAnumeric3 unique values
0 missing
CATS2D_07_ALnumeric10 unique values
0 missing
CATS2D_07_ANnumeric3 unique values
0 missing
CATS2D_07_APnumeric2 unique values
0 missing
CATS2D_07_DAnumeric2 unique values
0 missing
CATS2D_07_DLnumeric9 unique values
0 missing
CATS2D_07_DNnumeric2 unique values
0 missing
CATS2D_07_LLnumeric7 unique values
0 missing
CATS2D_07_NLnumeric2 unique values
0 missing
CATS2D_07_PLnumeric2 unique values
0 missing
CATS2D_08_AAnumeric5 unique values
0 missing
CATS2D_08_ALnumeric10 unique values
0 missing
CATS2D_08_APnumeric2 unique values
0 missing
CATS2D_08_DAnumeric3 unique values
0 missing
CATS2D_08_DDnumeric2 unique values
0 missing
CATS2D_08_DLnumeric8 unique values
0 missing
CATS2D_08_DNnumeric2 unique values
0 missing
CATS2D_08_LLnumeric8 unique values
0 missing
CATS2D_08_NLnumeric2 unique values
0 missing
CATS2D_09_AAnumeric4 unique values
0 missing
CATS2D_09_DAnumeric3 unique values
0 missing
CATS2D_09_DDnumeric2 unique values
0 missing
CATS2D_09_DLnumeric6 unique values
0 missing
CATS2D_09_LLnumeric9 unique values
0 missing
CATS2D_09_NLnumeric5 unique values
0 missing
CENTnumeric26 unique values
0 missing
Chi0_AEA.bo.numeric20 unique values
0 missing
Chi0_AEA.dm.numeric20 unique values
0 missing
Chi0_AEA.ed.numeric20 unique values
0 missing
Chi0_AEA.ri.numeric20 unique values
0 missing
Chi0_EAnumeric20 unique values
0 missing
Chi0_EA.bo.numeric22 unique values
0 missing
Chi0_EA.dm.numeric31 unique values
0 missing
Chi0_EA.ed.numeric29 unique values
0 missing

62 properties

37
Number of instances (rows) of the dataset.
358
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.
357
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.
9.68
Number of attributes divided by the number of instances.
Average number of distinct values among the attributes of the nominal type.
6.93
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.
-0.75
Mean skewness among attributes of the numeric type.
3.28
Second quartile (Median) of means among attributes of the numeric type.
Percentage of instances belonging to the most frequent class.
5.45
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.
-1.12
Second quartile (Median) of skewness among attributes of the numeric type.
Maximum entropy among attributes.
-2.09
Minimum kurtosis among attributes of the numeric type.
0
Percentage of binary attributes.
0.48
Second quartile (Median) of standard deviation of attributes of the numeric type.
37
Maximum kurtosis among attributes of the numeric type.
-4.25
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
1551.68
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.
15.77
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.
6.03
Third quartile of means among attributes of the numeric type.
The maximum number of distinct values among attributes of the nominal type.
-6.08
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.
6.08
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.
0.88
Third quartile of skewness among attributes of the numeric type.
615.76
Maximum standard deviation of attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
2.48
First quartile of kurtosis among attributes of the numeric type.
1.52
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.
0.92
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
9.75
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.
17.19
Mean of means among attributes of the numeric type.
-2.87
First quartile of skewness among attributes of the numeric type.
0.23
Average class difference between consecutive instances.
Average mutual information between the nominal attributes and the target attribute.
0.24
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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