Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5033

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5033

deactivated ARFF Publicly available Visibility: public Uploaded 14-07-2016 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: CHEMBL5033 (TID: 100030), and it has 35 rows and 365 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.

367 features

pXC50 (target)numeric28 unique values
0 missing
molecule_id (row identifier)nominal35 unique values
0 missing
CATS2D_04_APnumeric3 unique values
0 missing
Eig01_AEA.bo.numeric23 unique values
0 missing
CATS2D_04_DAnumeric6 unique values
0 missing
SpDiam_AEA.ed.numeric24 unique values
0 missing
CATS2D_04_DDnumeric5 unique values
0 missing
SpMax_AEA.bo.numeric23 unique values
0 missing
CATS2D_04_DLnumeric6 unique values
0 missing
Eig01_EA.ri.numeric25 unique values
0 missing
CATS2D_04_DNnumeric4 unique values
0 missing
IC4numeric24 unique values
0 missing
CATS2D_04_DPnumeric2 unique values
0 missing
IC5numeric25 unique values
0 missing
CATS2D_04_LLnumeric4 unique values
0 missing
MAXDPnumeric29 unique values
0 missing
CATS2D_04_NLnumeric7 unique values
0 missing
SpMAD_EA.ed.numeric25 unique values
0 missing
CATS2D_04_NNnumeric2 unique values
0 missing
SpMax7_Bh.i.numeric22 unique values
0 missing
CATS2D_04_PLnumeric2 unique values
0 missing
SpMax_EA.ri.numeric25 unique values
0 missing
CATS2D_04_PNnumeric2 unique values
0 missing
SpMin7_Bh.p.numeric25 unique values
0 missing
CATS2D_05_AAnumeric4 unique values
0 missing
SpMin7_Bh.v.numeric25 unique values
0 missing
CATS2D_05_ALnumeric8 unique values
0 missing
SpMin8_Bh.e.numeric14 unique values
0 missing
CATS2D_05_ANnumeric4 unique values
0 missing
SpMin8_Bh.i.numeric11 unique values
0 missing
CATS2D_05_APnumeric2 unique values
0 missing
SpMin8_Bh.m.numeric18 unique values
0 missing
CATS2D_05_DAnumeric6 unique values
0 missing
X4Anumeric19 unique values
0 missing
CATS2D_05_DDnumeric5 unique values
0 missing
ATS1mnumeric28 unique values
0 missing
CATS2D_05_DLnumeric9 unique values
0 missing
ATS2mnumeric29 unique values
0 missing
CATS2D_05_DNnumeric6 unique values
0 missing
ATS2snumeric29 unique values
0 missing
CATS2D_05_DPnumeric2 unique values
0 missing
ATSC2enumeric29 unique values
0 missing
CATS2D_05_LLnumeric4 unique values
0 missing
ATSC2pnumeric29 unique values
0 missing
CATS2D_05_NLnumeric6 unique values
0 missing
ATSC2snumeric29 unique values
0 missing
CATS2D_05_NNnumeric3 unique values
0 missing
ATSC3enumeric28 unique values
0 missing
CATS2D_05_PNnumeric2 unique values
0 missing
ATSC4enumeric28 unique values
0 missing
CATS2D_06_AAnumeric3 unique values
0 missing
ATSC8pnumeric26 unique values
0 missing
CATS2D_06_ALnumeric6 unique values
0 missing
C.012numeric2 unique values
0 missing
CATS2D_06_ANnumeric4 unique values
0 missing
Eig04_AEA.ed.numeric25 unique values
0 missing
CATS2D_06_APnumeric2 unique values
0 missing
Eig05_AEA.bo.numeric24 unique values
0 missing
CATS2D_06_DAnumeric8 unique values
0 missing
Eig05_AEA.ed.numeric20 unique values
0 missing
CATS2D_06_DDnumeric7 unique values
0 missing
Eig05_AEA.ri.numeric25 unique values
0 missing
CATS2D_06_DLnumeric6 unique values
0 missing
Eig05_EA.bo.numeric23 unique values
0 missing
CATS2D_06_DNnumeric6 unique values
0 missing
Eig05_EA.ed.numeric23 unique values
0 missing
CATS2D_06_DPnumeric2 unique values
0 missing
Eig05_EA.ri.numeric23 unique values
0 missing
CATS2D_06_LLnumeric4 unique values
0 missing
Eig06_AEA.ed.numeric19 unique values
0 missing
CATS2D_06_NLnumeric5 unique values
0 missing
Eig06_EA.ed.numeric23 unique values
0 missing
CATS2D_06_NNnumeric5 unique values
0 missing
Eta_Bnumeric25 unique values
0 missing
CATS2D_07_AAnumeric5 unique values
0 missing
Eta_Cnumeric29 unique values
0 missing
CATS2D_07_ALnumeric5 unique values
0 missing
Eta_C_Anumeric28 unique values
0 missing
CATS2D_07_ANnumeric5 unique values
0 missing
Eta_Lnumeric29 unique values
0 missing
CATS2D_07_DAnumeric6 unique values
0 missing
GGI1numeric15 unique values
0 missing
CATS2D_07_DDnumeric4 unique values
0 missing
P_VSA_MR_3numeric13 unique values
0 missing
CATS2D_07_DLnumeric6 unique values
0 missing
SdsssPnumeric25 unique values
0 missing
CATS2D_07_DNnumeric8 unique values
0 missing
SM03_EAnumeric15 unique values
0 missing
CATS2D_07_LLnumeric3 unique values
0 missing
SM03_EA.ri.numeric24 unique values
0 missing
CATS2D_07_NLnumeric2 unique values
0 missing
SM04_EAnumeric24 unique values
0 missing
CATS2D_07_NNnumeric4 unique values
0 missing
SM05_EA.ri.numeric28 unique values
0 missing
CATS2D_08_AAnumeric5 unique values
0 missing
SM06_EA.ri.numeric28 unique values
0 missing
CATS2D_08_ALnumeric2 unique values
0 missing
SM07_EA.ri.numeric28 unique values
0 missing
CATS2D_08_ANnumeric4 unique values
0 missing
SM14_AEA.dm.numeric23 unique values
0 missing
CATS2D_08_DAnumeric8 unique values
0 missing
SM15_AEA.dm.numeric23 unique values
0 missing
CATS2D_08_DDnumeric6 unique values
0 missing
SM15_AEA.ri.numeric23 unique values
0 missing
CATS2D_08_DLnumeric3 unique values
0 missing
SpMax7_Bh.e.numeric24 unique values
0 missing
CATS2D_08_DNnumeric5 unique values
0 missing
SpMax8_Bh.m.numeric26 unique values
0 missing
CATS2D_08_LLnumeric2 unique values
0 missing
SpMin8_Bh.p.numeric22 unique values
0 missing
CATS2D_08_NNnumeric4 unique values
0 missing
X0vnumeric28 unique values
0 missing
CATS2D_09_AAnumeric4 unique values
0 missing
ZM1Madnumeric29 unique values
0 missing
CATS2D_09_ALnumeric3 unique values
0 missing
ZM2Madnumeric29 unique values
0 missing
CATS2D_09_ANnumeric4 unique values
0 missing
SpMAD_AEA.ed.numeric25 unique values
0 missing
CATS2D_09_DAnumeric6 unique values
0 missing
AMRnumeric29 unique values
0 missing
CATS2D_09_DDnumeric5 unique values
0 missing
ATS2pnumeric29 unique values
0 missing
CATS2D_09_DLnumeric2 unique values
0 missing
ON0Vnumeric28 unique values
0 missing
CATS2D_09_DNnumeric4 unique values
0 missing
SpMax8_Bh.p.numeric20 unique values
0 missing
CENTnumeric24 unique values
0 missing
SpMin6_Bh.e.numeric18 unique values
0 missing
Chi0_AEA.bo.numeric25 unique values
0 missing
SpMin6_Bh.s.numeric5 unique values
0 missing
Chi0_AEA.dm.numeric25 unique values
0 missing
X5solnumeric23 unique values
0 missing
Chi0_AEA.ed.numeric25 unique values
0 missing
SpMin2_Bh.p.numeric25 unique values
0 missing
Chi0_AEA.ri.numeric25 unique values
0 missing
SpDiam_AEA.ri.numeric28 unique values
0 missing
Chi0_EAnumeric25 unique values
0 missing
SpDiam_EAnumeric24 unique values
0 missing
Chi0_EA.bo.numeric25 unique values
0 missing
SpDiam_EA.ed.numeric24 unique values
0 missing
Chi0_EA.dm.numeric29 unique values
0 missing
SpDiam_EA.ri.numeric25 unique values
0 missing
Chi0_EA.ed.numeric25 unique values
0 missing
ON1Vnumeric29 unique values
0 missing
Chi0_EA.ri.numeric28 unique values
0 missing
P_VSA_p_1numeric12 unique values
0 missing
Chi1_AEA.bo.numeric25 unique values
0 missing
SpMax6_Bh.p.numeric18 unique values
0 missing
Chi1_AEA.dm.numeric25 unique values
0 missing
SpMin4_Bh.v.numeric28 unique values
0 missing
Chi1_AEA.ed.numeric25 unique values
0 missing
SpMin6_Bh.i.numeric15 unique values
0 missing
Chi1_AEA.ri.numeric25 unique values
0 missing
SM14_EA.ed.numeric24 unique values
0 missing
Chi1_EAnumeric25 unique values
0 missing
SM06_EA.ed.numeric25 unique values
0 missing
Chi1_EA.bo.numeric25 unique values
0 missing
SM07_EA.ed.numeric25 unique values
0 missing
Chi1_EA.dm.numeric29 unique values
0 missing
SM08_EA.ed.numeric25 unique values
0 missing
Chi1_EA.ed.numeric25 unique values
0 missing
SM09_EA.ed.numeric24 unique values
0 missing
Chi1_EA.ri.numeric28 unique values
0 missing
SM10_EA.ed.numeric25 unique values
0 missing
CIC0numeric24 unique values
0 missing
SM11_EA.ed.numeric25 unique values
0 missing
CIC1numeric28 unique values
0 missing
SM12_AEA.ed.numeric25 unique values
0 missing
CIC2numeric23 unique values
0 missing
SM12_EA.ed.numeric25 unique values
0 missing
CIC3numeric25 unique values
0 missing
SM13_AEA.ed.numeric25 unique values
0 missing
CIC4numeric24 unique values
0 missing
SM13_EA.ed.numeric25 unique values
0 missing
CIC5numeric24 unique values
0 missing
SpMin2_Bh.v.numeric25 unique values
0 missing
CIDnumeric23 unique values
0 missing
SM08_AEA.ed.numeric25 unique values
0 missing
CMC.50numeric2 unique values
0 missing
SM09_AEA.ed.numeric25 unique values
0 missing
CMC.80numeric2 unique values
0 missing
SM10_AEA.ed.numeric25 unique values
0 missing
cRo5numeric2 unique values
0 missing
SM11_AEA.ed.numeric25 unique values
0 missing
CSInumeric24 unique values
0 missing
SpMin2_Bh.e.numeric28 unique values
0 missing
DBInumeric18 unique values
0 missing
AACnumeric24 unique values
0 missing
D.Dtr05numeric4 unique values
0 missing
AECCnumeric23 unique values
0 missing
D.Dtr06numeric19 unique values
0 missing
ALOGPnumeric29 unique values
0 missing
D.Dtr09numeric3 unique values
0 missing
ALOGP2numeric29 unique values
0 missing
DECCnumeric24 unique values
0 missing
AMWnumeric25 unique values
0 missing
DELSnumeric29 unique values
0 missing
ARRnumeric9 unique values
0 missing
Depressant.50numeric2 unique values
0 missing
ATS1enumeric26 unique values
0 missing
Depressant.80numeric2 unique values
0 missing
ATS1inumeric28 unique values
0 missing
DLS_01numeric3 unique values
0 missing
ATS1pnumeric28 unique values
0 missing
DLS_02numeric4 unique values
0 missing
ATS1snumeric29 unique values
0 missing
DLS_03numeric4 unique values
0 missing
ATS1vnumeric28 unique values
0 missing
DLS_04numeric8 unique values
0 missing
ATS2enumeric28 unique values
0 missing
DLS_05numeric3 unique values
0 missing
ATS2inumeric29 unique values
0 missing
DLS_06numeric4 unique values
0 missing
ATS2vnumeric29 unique values
0 missing
DLS_07numeric2 unique values
0 missing
ATS3enumeric29 unique values
0 missing
DLS_consnumeric16 unique values
0 missing
ATS3inumeric29 unique values
0 missing
Dznumeric25 unique values
0 missing
ATS3mnumeric29 unique values
0 missing
ECCnumeric24 unique values
0 missing
ATS3pnumeric29 unique values
0 missing
ATS3snumeric29 unique values
0 missing
ATS3vnumeric28 unique values
0 missing
ATS4enumeric28 unique values
0 missing
ATS4inumeric29 unique values
0 missing
ATS4mnumeric29 unique values
0 missing
ATS4pnumeric29 unique values
0 missing
ATS4snumeric29 unique values
0 missing
ATS4vnumeric29 unique values
0 missing
ATS5enumeric29 unique values
0 missing
ATS5inumeric29 unique values
0 missing
ATS5mnumeric29 unique values
0 missing
ATS5pnumeric29 unique values
0 missing
ATS5snumeric28 unique values
0 missing
ATS5vnumeric29 unique values
0 missing
ATS6enumeric28 unique values
0 missing
ATS6inumeric27 unique values
0 missing
ATS6mnumeric26 unique values
0 missing
ATS6pnumeric28 unique values
0 missing
ATS6snumeric28 unique values
0 missing
ATS6vnumeric28 unique values
0 missing
ATS7enumeric24 unique values
0 missing
ATS7inumeric24 unique values
0 missing
ATS7mnumeric24 unique values
0 missing
ATS7pnumeric24 unique values
0 missing
ATS7snumeric24 unique values
0 missing
ATS7vnumeric23 unique values
0 missing
ATS8enumeric22 unique values
0 missing
ATS8inumeric22 unique values
0 missing
ATS8mnumeric22 unique values
0 missing
ATS8pnumeric22 unique values
0 missing
ATS8snumeric21 unique values
0 missing
ATS8vnumeric22 unique values
0 missing
ATSC1enumeric28 unique values
0 missing
ATSC1inumeric26 unique values
0 missing
ATSC1mnumeric28 unique values
0 missing
ATSC1pnumeric28 unique values
0 missing
ATSC1snumeric29 unique values
0 missing
ATSC1vnumeric28 unique values
0 missing
ATSC2inumeric28 unique values
0 missing
ATSC2mnumeric29 unique values
0 missing
ATSC2vnumeric29 unique values
0 missing
ATSC3inumeric29 unique values
0 missing
ATSC3mnumeric29 unique values
0 missing
ATSC3pnumeric29 unique values
0 missing
ATSC3snumeric29 unique values
0 missing
ATSC3vnumeric29 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
ATSC5enumeric29 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
ATSC6enumeric29 unique values
0 missing
ATSC6inumeric28 unique values
0 missing
ATSC6mnumeric29 unique values
0 missing
ATSC6pnumeric29 unique values
0 missing
ATSC6snumeric29 unique values
0 missing
ATSC6vnumeric29 unique values
0 missing
ATSC7enumeric28 unique values
0 missing
ATSC7inumeric27 unique values
0 missing
ATSC7mnumeric28 unique values
0 missing
ATSC7pnumeric28 unique values
0 missing
ATSC7snumeric29 unique values
0 missing
ATSC7vnumeric28 unique values
0 missing
ATSC8enumeric25 unique values
0 missing
ATSC8inumeric24 unique values
0 missing
ATSC8mnumeric26 unique values
0 missing
ATSC8snumeric28 unique values
0 missing
ATSC8vnumeric26 unique values
0 missing
BACnumeric22 unique values
0 missing
BBInumeric17 unique values
0 missing
BIC0numeric24 unique values
0 missing
BIC1numeric27 unique values
0 missing
BIC2numeric23 unique values
0 missing
BIC3numeric23 unique values
0 missing
BIC4numeric23 unique values
0 missing
BIC5numeric26 unique values
0 missing
BIDnumeric21 unique values
0 missing
BLInumeric29 unique values
0 missing
BLTA96numeric21 unique values
0 missing
BLTD48numeric21 unique values
0 missing
BLTF96numeric21 unique values
0 missing
C.numeric17 unique values
0 missing
C.001numeric3 unique values
0 missing
C.002numeric3 unique values
0 missing
C.005numeric2 unique values
0 missing
C.006numeric3 unique values
0 missing
C.007numeric2 unique values
0 missing
C.008numeric5 unique values
0 missing
C.009numeric2 unique values
0 missing
C.011numeric2 unique values
0 missing
C.013numeric2 unique values
0 missing
C.015numeric2 unique values
0 missing
C.016numeric2 unique values
0 missing
C.017numeric2 unique values
0 missing
C.019numeric2 unique values
0 missing
C.024numeric6 unique values
0 missing
C.025numeric3 unique values
0 missing
C.026numeric4 unique values
0 missing
C.033numeric2 unique values
0 missing
C.034numeric2 unique values
0 missing
C.039numeric2 unique values
0 missing
C.040numeric5 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_ANnumeric7 unique values
0 missing
CATS2D_01_APnumeric2 unique values
0 missing
CATS2D_01_DAnumeric2 unique values
0 missing
CATS2D_01_DNnumeric6 unique values
0 missing
CATS2D_01_LLnumeric6 unique values
0 missing
CATS2D_01_NLnumeric2 unique values
0 missing
CATS2D_02_AAnumeric4 unique values
0 missing
CATS2D_02_ALnumeric7 unique values
0 missing
CATS2D_02_ANnumeric5 unique values
0 missing
CATS2D_02_DAnumeric8 unique values
0 missing
CATS2D_02_DDnumeric3 unique values
0 missing
CATS2D_02_DLnumeric4 unique values
0 missing
CATS2D_02_DNnumeric3 unique values
0 missing
CATS2D_02_LLnumeric6 unique values
0 missing
CATS2D_02_NLnumeric5 unique values
0 missing
CATS2D_02_NNnumeric3 unique values
0 missing
CATS2D_02_PLnumeric2 unique values
0 missing
CATS2D_03_AAnumeric5 unique values
0 missing
CATS2D_03_ALnumeric7 unique values
0 missing
CATS2D_03_ANnumeric4 unique values
0 missing
CATS2D_03_DAnumeric7 unique values
0 missing
CATS2D_03_DDnumeric4 unique values
0 missing
CATS2D_03_DLnumeric8 unique values
0 missing
CATS2D_03_DNnumeric5 unique values
0 missing
CATS2D_03_DPnumeric2 unique values
0 missing
CATS2D_03_LLnumeric4 unique values
0 missing
CATS2D_03_NLnumeric5 unique values
0 missing
CATS2D_03_NNnumeric2 unique values
0 missing
CATS2D_03_PLnumeric2 unique values
0 missing
CATS2D_03_PNnumeric2 unique values
0 missing
CATS2D_04_AAnumeric4 unique values
0 missing
CATS2D_04_ALnumeric7 unique values
0 missing
CATS2D_04_ANnumeric4 unique values
0 missing

62 properties

35
Number of instances (rows) of the dataset.
367
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.
366
Number of numeric attributes.
1
Number of nominal attributes.
Average entropy of the attributes.
Number of instances belonging to the least frequent class.
0.71
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
2.4
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.
13.03
Mean of means among attributes of the numeric type.
-0.21
First quartile of skewness among attributes of the numeric type.
Average mutual information between the nominal attributes and the target attribute.
0.34
First quartile of standard deviation of attributes of the numeric type.
-0.49
Average class difference between consecutive instances.
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.
Entropy of the target attribute values.
Average number of distinct values among the attributes of the nominal type.
-0.56
Second quartile (Median) of kurtosis among attributes of the numeric type.
10.49
Number of attributes divided by the number of instances.
0.81
Mean skewness among attributes of the numeric type.
2.34
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.
6.62
Mean standard deviation of 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.
Minimal entropy among attributes.
0.42
Second quartile (Median) of skewness among attributes of the numeric type.
Number of instances belonging to the most frequent class.
-2.12
Minimum kurtosis among attributes of the numeric type.
0
Percentage of binary attributes.
0.93
Second quartile (Median) of standard deviation of attributes of the numeric type.
Maximum entropy among attributes.
35
Maximum kurtosis among attributes of the numeric type.
-5.51
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
517.63
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.
0.93
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.
99.73
Percentage of numeric attributes.
5.17
Third quartile of means among attributes of the numeric type.
The maximum number of distinct values among attributes of the nominal type.
-2.35
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.
5.92
Maximum skewness among attributes of the numeric type.
0.02
Minimum standard deviation of attributes of the numeric type.
First quartile of entropy among attributes.
1.18
Third quartile of skewness among attributes of the numeric type.
375.62
Maximum standard deviation of attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
-1.09
First quartile of kurtosis among attributes of the numeric type.
1.92
Third 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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