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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2052039

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2052039

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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: CHEMBL2052039 (TID: 104581), and it has 40 rows and 348 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.

350 features

pXC50 (target)numeric20 unique values
0 missing
molecule_id (row identifier)nominal40 unique values
0 missing
GATS3inumeric36 unique values
0 missing
GATS7snumeric38 unique values
0 missing
GATS3pnumeric32 unique values
0 missing
MATS6enumeric37 unique values
0 missing
BIC3numeric28 unique values
0 missing
SIC3numeric28 unique values
0 missing
SssCH2numeric39 unique values
0 missing
MATS6mnumeric37 unique values
0 missing
SpMax3_Bh.p.numeric15 unique values
0 missing
Eig01_AEA.dm.numeric6 unique values
0 missing
SpDiam_AEA.dm.numeric6 unique values
0 missing
SpMax3_Bh.v.numeric12 unique values
0 missing
SpMax_AEA.dm.numeric6 unique values
0 missing
AACnumeric28 unique values
0 missing
AECCnumeric28 unique values
0 missing
ALOGPnumeric36 unique values
0 missing
ALOGP2numeric37 unique values
0 missing
AMRnumeric37 unique values
0 missing
AMWnumeric32 unique values
0 missing
ARRnumeric18 unique values
0 missing
ATS1enumeric35 unique values
0 missing
ATS1inumeric36 unique values
0 missing
ATS1mnumeric36 unique values
0 missing
ATS1pnumeric35 unique values
0 missing
ATS1snumeric37 unique values
0 missing
ATS1vnumeric36 unique values
0 missing
ATS2enumeric36 unique values
0 missing
ATS2inumeric36 unique values
0 missing
ATS2mnumeric35 unique values
0 missing
ATS2pnumeric33 unique values
0 missing
ATS2snumeric35 unique values
0 missing
ATS2vnumeric36 unique values
0 missing
ATS3enumeric35 unique values
0 missing
ATS3inumeric35 unique values
0 missing
ATS3mnumeric36 unique values
0 missing
ATS3pnumeric36 unique values
0 missing
ATS3snumeric36 unique values
0 missing
ATS3vnumeric34 unique values
0 missing
ATS4enumeric37 unique values
0 missing
ATS4inumeric37 unique values
0 missing
ATS4mnumeric37 unique values
0 missing
ATS4pnumeric40 unique values
0 missing
ATS4snumeric38 unique values
0 missing
ATS4vnumeric38 unique values
0 missing
ATS5enumeric38 unique values
0 missing
ATS5inumeric34 unique values
0 missing
ATS5mnumeric37 unique values
0 missing
ATS5pnumeric37 unique values
0 missing
ATS5snumeric39 unique values
0 missing
ATS5vnumeric40 unique values
0 missing
ATS6enumeric39 unique values
0 missing
ATS6inumeric39 unique values
0 missing
ATS6mnumeric36 unique values
0 missing
ATS6pnumeric37 unique values
0 missing
ATS6snumeric37 unique values
0 missing
ATS6vnumeric38 unique values
0 missing
ATS7enumeric37 unique values
0 missing
ATS7inumeric38 unique values
0 missing
ATS7mnumeric36 unique values
0 missing
ATS7pnumeric38 unique values
0 missing
ATS7snumeric36 unique values
0 missing
ATS7vnumeric37 unique values
0 missing
ATS8enumeric38 unique values
0 missing
ATS8inumeric38 unique values
0 missing
ATS8mnumeric35 unique values
0 missing
ATS8pnumeric36 unique values
0 missing
ATS8snumeric39 unique values
0 missing
ATS8vnumeric36 unique values
0 missing
ATSC1enumeric28 unique values
0 missing
ATSC1inumeric35 unique values
0 missing
ATSC1mnumeric37 unique values
0 missing
ATSC1pnumeric37 unique values
0 missing
ATSC1snumeric36 unique values
0 missing
ATSC1vnumeric35 unique values
0 missing
ATSC2enumeric35 unique values
0 missing
ATSC2inumeric36 unique values
0 missing
ATSC2mnumeric37 unique values
0 missing
ATSC2pnumeric37 unique values
0 missing
ATSC2snumeric38 unique values
0 missing
ATSC2vnumeric37 unique values
0 missing
ATSC3enumeric32 unique values
0 missing
ATSC3inumeric35 unique values
0 missing
ATSC3mnumeric37 unique values
0 missing
ATSC3pnumeric37 unique values
0 missing
ATSC3snumeric40 unique values
0 missing
ATSC3vnumeric36 unique values
0 missing
ATSC4enumeric36 unique values
0 missing
ATSC4inumeric38 unique values
0 missing
ATSC4mnumeric40 unique values
0 missing
ATSC4pnumeric40 unique values
0 missing
ATSC4snumeric39 unique values
0 missing
ATSC4vnumeric39 unique values
0 missing
ATSC5enumeric37 unique values
0 missing
ATSC5inumeric40 unique values
0 missing
ATSC5mnumeric40 unique values
0 missing
ATSC5pnumeric40 unique values
0 missing
ATSC5snumeric40 unique values
0 missing
ATSC5vnumeric39 unique values
0 missing
ATSC6enumeric37 unique values
0 missing
ATSC6inumeric38 unique values
0 missing
ATSC6mnumeric39 unique values
0 missing
ATSC6pnumeric39 unique values
0 missing
ATSC6snumeric39 unique values
0 missing
ATSC6vnumeric39 unique values
0 missing
ATSC7enumeric37 unique values
0 missing
ATSC7inumeric39 unique values
0 missing
ATSC7mnumeric39 unique values
0 missing
ATSC7pnumeric39 unique values
0 missing
ATSC7snumeric39 unique values
0 missing
ATSC7vnumeric39 unique values
0 missing
ATSC8enumeric39 unique values
0 missing
ATSC8inumeric37 unique values
0 missing
ATSC8mnumeric39 unique values
0 missing
ATSC8pnumeric39 unique values
0 missing
ATSC8snumeric39 unique values
0 missing
ATSC8vnumeric39 unique values
0 missing
BACnumeric15 unique values
0 missing
BBInumeric14 unique values
0 missing
BIC0numeric25 unique values
0 missing
BIC1numeric28 unique values
0 missing
BIC2numeric29 unique values
0 missing
BIC4numeric25 unique values
0 missing
BIC5numeric23 unique values
0 missing
BIDnumeric13 unique values
0 missing
BLInumeric31 unique values
0 missing
BLTA96numeric31 unique values
0 missing
BLTD48numeric32 unique values
0 missing
BLTF96numeric31 unique values
0 missing
C.numeric18 unique values
0 missing
C.001numeric5 unique values
0 missing
C.002numeric3 unique values
0 missing
C.003numeric2 unique values
0 missing
C.005numeric3 unique values
0 missing
C.006numeric3 unique values
0 missing
C.008numeric2 unique values
0 missing
C.011numeric2 unique values
0 missing
C.013numeric2 unique values
0 missing
C.014numeric2 unique values
0 missing
C.015numeric2 unique values
0 missing
C.016numeric2 unique values
0 missing
C.024numeric5 unique values
0 missing
C.025numeric3 unique values
0 missing
C.026numeric3 unique values
0 missing
C.027numeric2 unique values
0 missing
C.028numeric2 unique values
0 missing
C.031numeric2 unique values
0 missing
C.034numeric2 unique values
0 missing
C.039numeric2 unique values
0 missing
C.040numeric3 unique values
0 missing
C.043numeric2 unique values
0 missing
CATS2D_01_AAnumeric3 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_LLnumeric7 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_DAnumeric3 unique values
0 missing
CATS2D_02_DLnumeric5 unique values
0 missing
CATS2D_02_LLnumeric9 unique values
0 missing
CATS2D_02_NLnumeric2 unique values
0 missing
CATS2D_03_AAnumeric3 unique values
0 missing
CATS2D_03_ALnumeric10 unique values
0 missing
CATS2D_03_DAnumeric3 unique values
0 missing
CATS2D_03_DLnumeric5 unique values
0 missing
CATS2D_03_LLnumeric5 unique values
0 missing
CATS2D_03_NLnumeric2 unique values
0 missing
CATS2D_04_AAnumeric3 unique values
0 missing
CATS2D_04_ALnumeric10 unique values
0 missing
CATS2D_04_DAnumeric2 unique values
0 missing
CATS2D_04_DLnumeric3 unique values
0 missing
CATS2D_04_LLnumeric8 unique values
0 missing
CATS2D_05_AAnumeric5 unique values
0 missing
CATS2D_05_ALnumeric7 unique values
0 missing
CATS2D_05_DAnumeric5 unique values
0 missing
CATS2D_05_DLnumeric4 unique values
0 missing
CATS2D_05_DNnumeric2 unique values
0 missing
CATS2D_05_LLnumeric9 unique values
0 missing
CATS2D_06_AAnumeric4 unique values
0 missing
CATS2D_06_ALnumeric5 unique values
0 missing
CATS2D_06_DAnumeric4 unique values
0 missing
CATS2D_06_DDnumeric2 unique values
0 missing
CATS2D_06_DLnumeric2 unique values
0 missing
CATS2D_06_LLnumeric7 unique values
0 missing
CATS2D_07_AAnumeric3 unique values
0 missing
CATS2D_07_ALnumeric7 unique values
0 missing
CATS2D_07_ANnumeric2 unique values
0 missing
CATS2D_07_DAnumeric3 unique values
0 missing
CATS2D_07_DLnumeric4 unique values
0 missing
CATS2D_07_LLnumeric6 unique values
0 missing
CATS2D_08_AAnumeric4 unique values
0 missing
CATS2D_08_ALnumeric6 unique values
0 missing
CATS2D_08_DAnumeric3 unique values
0 missing
CATS2D_08_DDnumeric2 unique values
0 missing
CATS2D_08_DLnumeric4 unique values
0 missing
CATS2D_08_LLnumeric4 unique values
0 missing
CATS2D_08_NLnumeric2 unique values
0 missing
CATS2D_09_AAnumeric3 unique values
0 missing
CATS2D_09_ALnumeric8 unique values
0 missing
CATS2D_09_DLnumeric2 unique values
0 missing
CATS2D_09_LLnumeric5 unique values
0 missing
CENTnumeric29 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.numeric30 unique values
0 missing
Chi0_EA.dm.numeric35 unique values
0 missing
Chi0_EA.ed.numeric29 unique values
0 missing
Chi0_EA.ri.numeric37 unique values
0 missing
Chi1_AEA.bo.numeric29 unique values
0 missing
Chi1_AEA.dm.numeric29 unique values
0 missing
Chi1_AEA.ed.numeric29 unique values
0 missing
Chi1_AEA.ri.numeric29 unique values
0 missing
Chi1_EAnumeric29 unique values
0 missing
Chi1_EA.bo.numeric31 unique values
0 missing
Chi1_EA.dm.numeric34 unique values
0 missing
Chi1_EA.ed.numeric29 unique values
0 missing
Chi1_EA.ri.numeric40 unique values
0 missing
CIC0numeric32 unique values
0 missing
CIC1numeric36 unique values
0 missing
CIC2numeric31 unique values
0 missing
CIC3numeric34 unique values
0 missing
CIC4numeric28 unique values
0 missing
CIC5numeric27 unique values
0 missing
CIDnumeric26 unique values
0 missing
Cl.089numeric2 unique values
0 missing
CMC.50numeric2 unique values
0 missing
CMC.80numeric2 unique values
0 missing
CSInumeric27 unique values
0 missing
DBInumeric14 unique values
0 missing
D.Dtr05numeric28 unique values
0 missing
D.Dtr06numeric28 unique values
0 missing
D.Dtr09numeric12 unique values
0 missing
D.Dtr10numeric2 unique values
0 missing
DECCnumeric27 unique values
0 missing
DELSnumeric39 unique values
0 missing
Depressant.80numeric2 unique values
0 missing
DLS_01numeric2 unique values
0 missing
DLS_02numeric4 unique values
0 missing
DLS_03numeric2 unique values
0 missing
DLS_04numeric3 unique values
0 missing
DLS_05numeric3 unique values
0 missing
DLS_06numeric2 unique values
0 missing
DLS_07numeric2 unique values
0 missing
DLS_consnumeric12 unique values
0 missing
Dznumeric23 unique values
0 missing
ECCnumeric27 unique values
0 missing
Eig01_AEA.bo.numeric17 unique values
0 missing
Eig01_AEA.ed.numeric10 unique values
0 missing
Eig01_AEA.ri.numeric25 unique values
0 missing
Eig01_EAnumeric17 unique values
0 missing
Eig01_EA.bo.numeric14 unique values
0 missing
Eig01_EA.dm.numeric6 unique values
0 missing
Eig01_EA.ed.numeric12 unique values
0 missing
Eig01_EA.ri.numeric35 unique values
0 missing
Eig02_AEA.bo.numeric19 unique values
0 missing
Eig02_AEA.dm.numeric27 unique values
0 missing
Eig02_AEA.ed.numeric25 unique values
0 missing
Eig02_AEA.ri.numeric26 unique values
0 missing
Eig02_EAnumeric23 unique values
0 missing
Eig02_EA.bo.numeric19 unique values
0 missing
Eig02_EA.dm.numeric13 unique values
0 missing
Eig02_EA.ed.numeric26 unique values
0 missing
Eig02_EA.ri.numeric12 unique values
0 missing
Eig03_AEA.bo.numeric19 unique values
0 missing
Eig03_AEA.dm.numeric29 unique values
0 missing
Eig03_AEA.ed.numeric24 unique values
0 missing
Eig03_AEA.ri.numeric29 unique values
0 missing
Eig03_EAnumeric25 unique values
0 missing
Eig03_EA.bo.numeric12 unique values
0 missing
Eig03_EA.dm.numeric9 unique values
0 missing
Eig03_EA.ed.numeric26 unique values
0 missing
Eig03_EA.ri.numeric28 unique values
0 missing
Eig04_AEA.bo.numeric15 unique values
0 missing
Eig04_AEA.dm.numeric26 unique values
0 missing
Eig04_AEA.ed.numeric15 unique values
0 missing
Eig04_AEA.ri.numeric21 unique values
0 missing
Eig04_EAnumeric16 unique values
0 missing
Eig04_EA.bo.numeric21 unique values
0 missing
Eig04_EA.dm.numeric6 unique values
0 missing
Eig04_EA.ed.numeric17 unique values
0 missing
Eig04_EA.ri.numeric19 unique values
0 missing
Eig05_AEA.bo.numeric27 unique values
0 missing
Eig05_AEA.dm.numeric28 unique values
0 missing
Eig05_AEA.ed.numeric21 unique values
0 missing
Eig05_AEA.ri.numeric34 unique values
0 missing
Eig05_EAnumeric25 unique values
0 missing
Eig05_EA.bo.numeric30 unique values
0 missing
Eig05_EA.dm.numeric6 unique values
0 missing
Eig05_EA.ed.numeric28 unique values
0 missing
Eig05_EA.ri.numeric35 unique values
0 missing
Eig06_AEA.bo.numeric26 unique values
0 missing
Eig06_AEA.dm.numeric33 unique values
0 missing
Eig06_AEA.ed.numeric27 unique values
0 missing
Eig06_AEA.ri.numeric33 unique values
0 missing
Eig06_EAnumeric26 unique values
0 missing
Eig06_EA.bo.numeric26 unique values
0 missing
Eig06_EA.dm.numeric2 unique values
0 missing
Eig06_EA.ed.numeric29 unique values
0 missing
Eig06_EA.ri.numeric29 unique values
0 missing
Eig07_AEA.bo.numeric24 unique values
0 missing
Eig07_AEA.dm.numeric26 unique values
0 missing
Eig07_AEA.ed.numeric28 unique values
0 missing
Eig07_AEA.ri.numeric32 unique values
0 missing
Eig07_EAnumeric28 unique values
0 missing
Eig07_EA.bo.numeric23 unique values
0 missing
Eig07_EA.ed.numeric29 unique values
0 missing
Eig07_EA.ri.numeric30 unique values
0 missing
Eig08_AEA.bo.numeric22 unique values
0 missing
Eig08_AEA.dm.numeric34 unique values
0 missing
Eig08_AEA.ed.numeric23 unique values
0 missing
Eig08_AEA.ri.numeric25 unique values
0 missing
Eig08_EAnumeric25 unique values
0 missing
Eig08_EA.bo.numeric22 unique values
0 missing
Eig08_EA.ed.numeric24 unique values
0 missing
Eig08_EA.ri.numeric29 unique values
0 missing
Eig09_AEA.bo.numeric15 unique values
0 missing
Eig09_AEA.dm.numeric24 unique values
0 missing
Eig09_AEA.ed.numeric17 unique values
0 missing
Eig09_AEA.ri.numeric19 unique values
0 missing
Eig09_EAnumeric18 unique values
0 missing
Eig09_EA.bo.numeric17 unique values
0 missing
Eig09_EA.ed.numeric17 unique values
0 missing
Eig09_EA.ri.numeric17 unique values
0 missing
Eig10_AEA.bo.numeric6 unique values
0 missing
Eig10_AEA.dm.numeric17 unique values
0 missing
Eig10_AEA.ed.numeric15 unique values
0 missing
Eig10_AEA.ri.numeric12 unique values
0 missing
Eig10_EAnumeric12 unique values
0 missing
Eig10_EA.bo.numeric6 unique values
0 missing
Eig10_EA.ed.numeric8 unique values
0 missing
Eig10_EA.ri.numeric10 unique values
0 missing
Eig11_AEA.bo.numeric10 unique values
0 missing
Eig11_AEA.dm.numeric20 unique values
0 missing
Eig11_AEA.ed.numeric16 unique values
0 missing
Eig11_AEA.ri.numeric15 unique values
0 missing
Eig11_EAnumeric10 unique values
0 missing
Eig11_EA.bo.numeric9 unique values
0 missing
Eig11_EA.ed.numeric12 unique values
0 missing
Eig11_EA.ri.numeric14 unique values
0 missing
Eig12_AEA.bo.numeric20 unique values
0 missing
Eig12_AEA.dm.numeric16 unique values
0 missing
Eig12_AEA.ed.numeric15 unique values
0 missing
Eig12_AEA.ri.numeric28 unique values
0 missing
Eig12_EAnumeric16 unique values
0 missing

62 properties

40
Number of instances (rows) of the dataset.
350
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.
349
Number of numeric attributes.
1
Number of nominal attributes.
First quartile of mutual information between the nominal attributes and the target attribute.
0
Percentage of binary attributes.
0
Percentage of instances having missing values.
0
Percentage of missing values.
99.71
Percentage of numeric attributes.
0.29
Percentage of nominal attributes.
First quartile of entropy among attributes.
-0.54
First quartile of kurtosis among attributes of the numeric type.
1.04
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
-0.06
First quartile of skewness among attributes of the numeric type.
0.12
First quartile of standard deviation of attributes of the numeric type.
Second quartile (Median) of entropy among attributes.
0.25
Second quartile (Median) of kurtosis among attributes of the numeric type.
3.34
Second quartile (Median) of means among attributes of the numeric type.
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
0.3
Second quartile (Median) of skewness among attributes of the numeric type.
0.18
Second quartile (Median) of standard deviation of attributes of the numeric type.
Third quartile of entropy among attributes.
3.71
Third quartile of kurtosis among attributes of the numeric type.
5.69
Third quartile of means among attributes of the numeric type.
Third quartile of mutual information between the nominal attributes and the target attribute.
1.23
Third quartile of skewness among attributes of the numeric type.
0.85
Third quartile of standard deviation of attributes of the numeric type.
0.48
Average class difference between consecutive instances.
15.7
Mean of means among attributes of the numeric type.
Entropy of the target attribute values.
8.75
Number of attributes divided by the number of instances.
Number of attributes needed to optimally describe the class (under the assumption of independence among attributes). Equals ClassEntropy divided by MeanMutualInformation.
Percentage of instances belonging to the most frequent class.
Number of instances belonging to the most frequent class.
Maximum entropy among attributes.
40
Maximum kurtosis among attributes of the numeric type.
1630.78
Maximum of means among attributes of the numeric type.
Maximum mutual information between the nominal attributes and the target attribute.
The maximum number of distinct values among attributes of the nominal type.
6.32
Maximum skewness among attributes of the numeric type.
305.68
Maximum standard deviation of attributes of the numeric type.
Average entropy of the attributes.
4.46
Mean kurtosis among attributes of the numeric type.
0
Number of binary attributes.
Average mutual information between the nominal attributes and the target attribute.
An estimate of the amount of irrelevant information in the attributes regarding the class. Equals (MeanAttributeEntropy - MeanMutualInformation) divided by MeanMutualInformation.
Average number of distinct values among the attributes of the nominal type.
0.83
Mean skewness among attributes of the numeric type.
2.87
Mean standard deviation of attributes of the numeric type.
Minimal entropy among attributes.
-2.06
Minimum kurtosis among attributes of the numeric type.
-5.01
Minimum of means among attributes of the numeric type.
Minimal mutual information between the nominal attributes and the target attribute.
The minimal number of distinct values among attributes of the nominal type.
-6.32
Minimum skewness among attributes of the numeric type.
0.01
Minimum standard deviation of attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
Number of instances belonging to the least frequent class.

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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