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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL266

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL266

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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: CHEMBL266 (TID: 10364), and it has 64 rows and 364 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.

366 features

pXC50 (target)numeric57 unique values
0 missing
molecule_id (row identifier)nominal64 unique values
0 missing
AACnumeric52 unique values
0 missing
AECCnumeric46 unique values
0 missing
ALOGPnumeric56 unique values
0 missing
ALOGP2numeric59 unique values
0 missing
AMRnumeric59 unique values
0 missing
AMWnumeric56 unique values
0 missing
ARRnumeric34 unique values
0 missing
ATS1enumeric55 unique values
0 missing
ATS1inumeric55 unique values
0 missing
ATS1mnumeric53 unique values
0 missing
ATS1pnumeric54 unique values
0 missing
ATS1snumeric59 unique values
0 missing
ATS1vnumeric55 unique values
0 missing
ATS2enumeric54 unique values
0 missing
ATS2inumeric56 unique values
0 missing
ATS2mnumeric57 unique values
0 missing
ATS2pnumeric57 unique values
0 missing
ATS2snumeric60 unique values
0 missing
ATS2vnumeric58 unique values
0 missing
ATS3enumeric58 unique values
0 missing
ATS3inumeric58 unique values
0 missing
ATS3mnumeric58 unique values
0 missing
ATS3pnumeric60 unique values
0 missing
ATS3snumeric61 unique values
0 missing
ATS3vnumeric60 unique values
0 missing
ATS4enumeric59 unique values
0 missing
ATS4inumeric60 unique values
0 missing
ATS4mnumeric59 unique values
0 missing
ATS4pnumeric59 unique values
0 missing
ATS4snumeric61 unique values
0 missing
ATS4vnumeric60 unique values
0 missing
ATS5enumeric61 unique values
0 missing
ATS5inumeric60 unique values
0 missing
ATS5mnumeric62 unique values
0 missing
ATS5pnumeric60 unique values
0 missing
ATS5snumeric60 unique values
0 missing
ATS5vnumeric61 unique values
0 missing
ATS6enumeric62 unique values
0 missing
ATS6inumeric62 unique values
0 missing
ATS6mnumeric62 unique values
0 missing
ATS6pnumeric63 unique values
0 missing
ATS6snumeric62 unique values
0 missing
ATS6vnumeric63 unique values
0 missing
ATS7enumeric62 unique values
0 missing
ATS7inumeric61 unique values
0 missing
ATS7mnumeric62 unique values
0 missing
ATS7pnumeric60 unique values
0 missing
ATS7snumeric61 unique values
0 missing
ATS7vnumeric62 unique values
0 missing
ATS8enumeric57 unique values
0 missing
ATS8inumeric58 unique values
0 missing
ATS8mnumeric58 unique values
0 missing
ATS8pnumeric58 unique values
0 missing
ATS8snumeric58 unique values
0 missing
ATS8vnumeric58 unique values
0 missing
ATSC1enumeric45 unique values
0 missing
ATSC1inumeric54 unique values
0 missing
ATSC1mnumeric56 unique values
0 missing
ATSC1pnumeric57 unique values
0 missing
ATSC1snumeric60 unique values
0 missing
ATSC1vnumeric57 unique values
0 missing
ATSC2enumeric55 unique values
0 missing
ATSC2inumeric55 unique values
0 missing
ATSC2mnumeric57 unique values
0 missing
ATSC2pnumeric58 unique values
0 missing
ATSC2snumeric60 unique values
0 missing
ATSC2vnumeric57 unique values
0 missing
ATSC3enumeric59 unique values
0 missing
ATSC3inumeric59 unique values
0 missing
ATSC3mnumeric61 unique values
0 missing
ATSC3pnumeric61 unique values
0 missing
ATSC3snumeric62 unique values
0 missing
ATSC3vnumeric61 unique values
0 missing
ATSC4enumeric57 unique values
0 missing
ATSC4inumeric58 unique values
0 missing
ATSC4mnumeric61 unique values
0 missing
ATSC4pnumeric61 unique values
0 missing
ATSC4snumeric63 unique values
0 missing
ATSC4vnumeric61 unique values
0 missing
ATSC5enumeric58 unique values
0 missing
ATSC5inumeric61 unique values
0 missing
ATSC5mnumeric62 unique values
0 missing
ATSC5pnumeric62 unique values
0 missing
ATSC5snumeric63 unique values
0 missing
ATSC5vnumeric62 unique values
0 missing
ATSC6enumeric60 unique values
0 missing
ATSC6inumeric62 unique values
0 missing
ATSC6mnumeric63 unique values
0 missing
ATSC6pnumeric63 unique values
0 missing
ATSC6snumeric63 unique values
0 missing
ATSC6vnumeric63 unique values
0 missing
ATSC7enumeric59 unique values
0 missing
ATSC7inumeric62 unique values
0 missing
ATSC7mnumeric63 unique values
0 missing
ATSC7pnumeric63 unique values
0 missing
ATSC7snumeric63 unique values
0 missing
ATSC7vnumeric62 unique values
0 missing
ATSC8enumeric60 unique values
0 missing
ATSC8inumeric60 unique values
0 missing
ATSC8mnumeric63 unique values
0 missing
ATSC8pnumeric62 unique values
0 missing
ATSC8snumeric63 unique values
0 missing
ATSC8vnumeric63 unique values
0 missing
BACnumeric20 unique values
0 missing
BBInumeric25 unique values
0 missing
BIC0numeric49 unique values
0 missing
BIC1numeric50 unique values
0 missing
BIC2numeric46 unique values
0 missing
BIC3numeric43 unique values
0 missing
BIC4numeric42 unique values
0 missing
BIC5numeric40 unique values
0 missing
BIDnumeric35 unique values
0 missing
BLInumeric54 unique values
0 missing
BLTA96numeric47 unique values
0 missing
BLTD48numeric47 unique values
0 missing
BLTF96numeric46 unique values
0 missing
Br.094numeric2 unique values
0 missing
C.numeric35 unique values
0 missing
C.001numeric5 unique values
0 missing
C.002numeric5 unique values
0 missing
C.003numeric5 unique values
0 missing
C.004numeric2 unique values
0 missing
C.005numeric3 unique values
0 missing
C.006numeric7 unique values
0 missing
C.008numeric3 unique values
0 missing
C.011numeric2 unique values
0 missing
C.013numeric2 unique values
0 missing
C.016numeric2 unique values
0 missing
C.017numeric2 unique values
0 missing
C.024numeric10 unique values
0 missing
C.025numeric5 unique values
0 missing
C.026numeric5 unique values
0 missing
C.027numeric4 unique values
0 missing
C.028numeric3 unique values
0 missing
C.029numeric3 unique values
0 missing
C.031numeric2 unique values
0 missing
C.032numeric2 unique values
0 missing
C.033numeric3 unique values
0 missing
C.034numeric3 unique values
0 missing
C.035numeric2 unique values
0 missing
C.040numeric3 unique values
0 missing
C.041numeric2 unique values
0 missing
C.042numeric2 unique values
0 missing
C.044numeric2 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_LLnumeric14 unique values
0 missing
CATS2D_02_AAnumeric5 unique values
0 missing
CATS2D_02_ALnumeric8 unique values
0 missing
CATS2D_02_APnumeric3 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_LLnumeric15 unique values
0 missing
CATS2D_02_PLnumeric3 unique values
0 missing
CATS2D_03_AAnumeric5 unique values
0 missing
CATS2D_03_ALnumeric11 unique values
0 missing
CATS2D_03_DAnumeric3 unique values
0 missing
CATS2D_03_DDnumeric3 unique values
0 missing
CATS2D_03_DLnumeric8 unique values
0 missing
CATS2D_03_DPnumeric2 unique values
0 missing
CATS2D_03_LLnumeric13 unique values
0 missing
CATS2D_03_PLnumeric4 unique values
0 missing
CATS2D_04_AAnumeric3 unique values
0 missing
CATS2D_04_ALnumeric12 unique values
0 missing
CATS2D_04_APnumeric3 unique values
0 missing
CATS2D_04_DAnumeric4 unique values
0 missing
CATS2D_04_DDnumeric2 unique values
0 missing
CATS2D_04_DLnumeric8 unique values
0 missing
CATS2D_04_LLnumeric11 unique values
0 missing
CATS2D_04_PLnumeric4 unique values
0 missing
CATS2D_05_AAnumeric5 unique values
0 missing
CATS2D_05_ALnumeric11 unique values
0 missing
CATS2D_05_APnumeric2 unique values
0 missing
CATS2D_05_DAnumeric4 unique values
0 missing
CATS2D_05_DDnumeric2 unique values
0 missing
CATS2D_05_DLnumeric7 unique values
0 missing
CATS2D_05_DPnumeric2 unique values
0 missing
CATS2D_05_LLnumeric9 unique values
0 missing
CATS2D_05_PLnumeric3 unique values
0 missing
CATS2D_06_AAnumeric5 unique values
0 missing
CATS2D_06_ALnumeric9 unique values
0 missing
CATS2D_06_APnumeric2 unique values
0 missing
CATS2D_06_DAnumeric3 unique values
0 missing
CATS2D_06_DDnumeric3 unique values
0 missing
CATS2D_06_DLnumeric5 unique values
0 missing
CATS2D_06_DPnumeric2 unique values
0 missing
CATS2D_06_LLnumeric7 unique values
0 missing
CATS2D_06_PLnumeric3 unique values
0 missing
CATS2D_07_AAnumeric3 unique values
0 missing
CATS2D_07_ALnumeric9 unique values
0 missing
CATS2D_07_APnumeric2 unique values
0 missing
CATS2D_07_DAnumeric4 unique values
0 missing
CATS2D_07_DDnumeric2 unique values
0 missing
CATS2D_07_DLnumeric4 unique values
0 missing
CATS2D_07_DPnumeric2 unique values
0 missing
CATS2D_07_LLnumeric6 unique values
0 missing
CATS2D_07_PLnumeric4 unique values
0 missing
CATS2D_08_AAnumeric3 unique values
0 missing
CATS2D_08_ALnumeric7 unique values
0 missing
CATS2D_08_DAnumeric3 unique values
0 missing
CATS2D_08_DDnumeric2 unique values
0 missing
CATS2D_08_DLnumeric5 unique values
0 missing
CATS2D_08_LLnumeric7 unique values
0 missing
CATS2D_08_PLnumeric2 unique values
0 missing
CATS2D_09_AAnumeric2 unique values
0 missing
CATS2D_09_ALnumeric7 unique values
0 missing
CATS2D_09_APnumeric2 unique values
0 missing
CATS2D_09_DAnumeric4 unique values
0 missing
CATS2D_09_DLnumeric5 unique values
0 missing
CATS2D_09_LLnumeric6 unique values
0 missing
CENTnumeric46 unique values
0 missing
Chi0_AEA.bo.numeric46 unique values
0 missing
Chi0_AEA.dm.numeric46 unique values
0 missing
Chi0_AEA.ed.numeric46 unique values
0 missing
Chi0_AEA.ri.numeric46 unique values
0 missing
Chi0_EAnumeric46 unique values
0 missing
Chi0_EA.bo.numeric54 unique values
0 missing
Chi0_EA.dm.numeric57 unique values
0 missing
Chi0_EA.ed.numeric48 unique values
0 missing
Chi0_EA.ri.numeric53 unique values
0 missing
Chi1_AEA.bo.numeric46 unique values
0 missing
Chi1_AEA.dm.numeric46 unique values
0 missing
Chi1_AEA.ed.numeric46 unique values
0 missing
Chi1_AEA.ri.numeric46 unique values
0 missing
Chi1_EAnumeric46 unique values
0 missing
Chi1_EA.bo.numeric54 unique values
0 missing
Chi1_EA.dm.numeric57 unique values
0 missing
Chi1_EA.ed.numeric48 unique values
0 missing
Chi1_EA.ri.numeric53 unique values
0 missing
CIC0numeric54 unique values
0 missing
CIC1numeric56 unique values
0 missing
CIC2numeric56 unique values
0 missing
CIC3numeric52 unique values
0 missing
CIC4numeric50 unique values
0 missing
CIC5numeric48 unique values
0 missing
CIDnumeric41 unique values
0 missing
Cl.089numeric3 unique values
0 missing
Cl.090numeric2 unique values
0 missing
CMC.50numeric2 unique values
0 missing
CMC.80numeric2 unique values
0 missing
CSInumeric45 unique values
0 missing
DBInumeric22 unique values
0 missing
D.Dtr05numeric44 unique values
0 missing
D.Dtr06numeric47 unique values
0 missing
D.Dtr09numeric12 unique values
0 missing
D.Dtr10numeric24 unique values
0 missing
DECCnumeric47 unique values
0 missing
DELSnumeric63 unique values
0 missing
Depressant.50numeric2 unique values
0 missing
Depressant.80numeric2 unique values
0 missing
DLS_01numeric2 unique values
0 missing
DLS_02numeric4 unique values
0 missing
DLS_03numeric3 unique values
0 missing
DLS_04numeric6 unique values
0 missing
DLS_05numeric3 unique values
0 missing
DLS_06numeric2 unique values
0 missing
DLS_07numeric2 unique values
0 missing
DLS_consnumeric13 unique values
0 missing
Dznumeric40 unique values
0 missing
ECCnumeric45 unique values
0 missing
Eig01_AEA.bo.numeric52 unique values
0 missing
Eig01_AEA.dm.numeric52 unique values
0 missing
Eig01_AEA.ed.numeric44 unique values
0 missing
Eig01_AEA.ri.numeric53 unique values
0 missing
Eig01_EAnumeric45 unique values
0 missing
Eig01_EA.bo.numeric53 unique values
0 missing
Eig01_EA.dm.numeric19 unique values
0 missing
Eig01_EA.ed.numeric47 unique values
0 missing
Eig01_EA.ri.numeric51 unique values
0 missing
Eig02_AEA.bo.numeric52 unique values
0 missing
Eig02_AEA.dm.numeric60 unique values
0 missing
Eig02_AEA.ed.numeric47 unique values
0 missing
Eig02_AEA.ri.numeric52 unique values
0 missing
Eig02_EAnumeric47 unique values
0 missing
Eig02_EA.bo.numeric54 unique values
0 missing
Eig02_EA.dm.numeric15 unique values
0 missing
Eig02_EA.ed.numeric48 unique values
0 missing
Eig02_EA.ri.numeric53 unique values
0 missing
Eig03_AEA.bo.numeric54 unique values
0 missing
Eig03_AEA.dm.numeric58 unique values
0 missing
Eig03_AEA.ed.numeric47 unique values
0 missing
Eig03_AEA.ri.numeric54 unique values
0 missing
Eig03_EAnumeric46 unique values
0 missing
Eig03_EA.bo.numeric53 unique values
0 missing
Eig03_EA.dm.numeric13 unique values
0 missing
Eig03_EA.ed.numeric49 unique values
0 missing
Eig03_EA.ri.numeric53 unique values
0 missing
Eig04_AEA.bo.numeric55 unique values
0 missing
Eig04_AEA.dm.numeric60 unique values
0 missing
Eig04_AEA.ed.numeric47 unique values
0 missing
Eig04_AEA.ri.numeric51 unique values
0 missing
Eig04_EAnumeric44 unique values
0 missing
Eig04_EA.bo.numeric54 unique values
0 missing
Eig04_EA.dm.numeric8 unique values
0 missing
Eig04_EA.ed.numeric49 unique values
0 missing
Eig04_EA.ri.numeric50 unique values
0 missing
Eig05_AEA.bo.numeric53 unique values
0 missing
Eig05_AEA.dm.numeric60 unique values
0 missing
Eig05_AEA.ed.numeric48 unique values
0 missing
Eig05_AEA.ri.numeric51 unique values
0 missing
Eig05_EAnumeric41 unique values
0 missing
Eig05_EA.bo.numeric53 unique values
0 missing
Eig05_EA.dm.numeric6 unique values
0 missing
Eig05_EA.ed.numeric48 unique values
0 missing
Eig05_EA.ri.numeric50 unique values
0 missing
Eig06_AEA.bo.numeric51 unique values
0 missing
Eig06_AEA.dm.numeric59 unique values
0 missing
Eig06_AEA.ed.numeric41 unique values
0 missing
Eig06_AEA.ri.numeric50 unique values
0 missing
Eig06_EAnumeric43 unique values
0 missing
Eig06_EA.bo.numeric52 unique values
0 missing
Eig06_EA.dm.numeric5 unique values
0 missing
Eig06_EA.ed.numeric46 unique values
0 missing
Eig06_EA.ri.numeric50 unique values
0 missing
Eig07_AEA.bo.numeric42 unique values
0 missing
Eig07_AEA.dm.numeric51 unique values
0 missing
Eig07_AEA.ed.numeric43 unique values
0 missing
Eig07_AEA.ri.numeric41 unique values
0 missing
Eig07_EAnumeric35 unique values
0 missing
Eig07_EA.bo.numeric41 unique values
0 missing
Eig07_EA.dm.numeric2 unique values
0 missing
Eig07_EA.ed.numeric36 unique values
0 missing
Eig07_EA.ri.numeric41 unique values
0 missing
Eig08_AEA.bo.numeric47 unique values
0 missing
Eig08_AEA.dm.numeric48 unique values
0 missing
Eig08_AEA.ed.numeric40 unique values
0 missing
Eig08_AEA.ri.numeric46 unique values
0 missing
Eig08_EAnumeric43 unique values
0 missing
Eig08_EA.bo.numeric46 unique values
0 missing
Eig08_EA.ed.numeric44 unique values
0 missing
Eig08_EA.ri.numeric45 unique values
0 missing
Eig09_AEA.bo.numeric53 unique values
0 missing
Eig09_AEA.dm.numeric59 unique values
0 missing
Eig09_AEA.ed.numeric46 unique values
0 missing
Eig09_AEA.ri.numeric48 unique values
0 missing
Eig09_EAnumeric41 unique values
0 missing
Eig09_EA.bo.numeric50 unique values
0 missing
Eig09_EA.ed.numeric43 unique values
0 missing
Eig09_EA.ri.numeric50 unique values
0 missing
Eig10_AEA.bo.numeric54 unique values
0 missing
Eig10_AEA.dm.numeric53 unique values
0 missing
Eig10_AEA.ed.numeric42 unique values
0 missing
Eig10_AEA.ri.numeric50 unique values
0 missing
Eig10_EAnumeric42 unique values
0 missing
Eig10_EA.bo.numeric55 unique values
0 missing
Eig10_EA.ed.numeric46 unique values
0 missing
Eig10_EA.ri.numeric50 unique values
0 missing
Eig11_AEA.bo.numeric51 unique values
0 missing
Eig11_AEA.dm.numeric60 unique values
0 missing
Eig11_AEA.ed.numeric44 unique values
0 missing
Eig11_AEA.ri.numeric51 unique values
0 missing
Eig11_EAnumeric44 unique values
0 missing
Eig11_EA.bo.numeric57 unique values
0 missing
Eig11_EA.dm.numeric2 unique values
0 missing
Eig11_EA.ed.numeric49 unique values
0 missing
Eig11_EA.ri.numeric53 unique values
0 missing
Eig12_AEA.bo.numeric49 unique values
0 missing
Eig12_AEA.dm.numeric58 unique values
0 missing
Eig12_AEA.ed.numeric43 unique values
0 missing
Eig12_AEA.ri.numeric49 unique values
0 missing
Eig12_EAnumeric42 unique values
0 missing
Eig12_EA.bo.numeric52 unique values
0 missing

62 properties

64
Number of instances (rows) of the dataset.
366
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.
365
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.
99.73
Percentage of numeric attributes.
0.27
Percentage of nominal attributes.
First quartile of entropy among attributes.
0.07
First quartile of kurtosis among attributes of the numeric type.
0.33
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
0.21
First quartile of skewness among attributes of the numeric type.
0.35
First quartile of standard deviation of attributes of the numeric type.
Second quartile (Median) of entropy among attributes.
1.3
Second quartile (Median) of kurtosis among attributes of the numeric type.
1.8
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.
0.97
Second quartile (Median) of skewness among attributes of the numeric type.
0.63
Second quartile (Median) of standard deviation of attributes of the numeric type.
Third quartile of entropy among attributes.
4.26
Third quartile of kurtosis among attributes of the numeric type.
4.2
Third quartile of means among attributes of the numeric type.
Third quartile of mutual information between the nominal attributes and the target attribute.
1.92
Third quartile of skewness among attributes of the numeric type.
1.42
Third quartile of standard deviation of attributes of the numeric type.
-0.07
Average class difference between consecutive instances.
7.06
Mean of means among attributes of the numeric type.
Entropy of the target attribute values.
5.72
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.
64
Maximum kurtosis among attributes of the numeric type.
488.77
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.
8
Maximum skewness among attributes of the numeric type.
646.41
Maximum standard deviation of attributes of the numeric type.
Average entropy of the attributes.
5.39
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.
1.23
Mean skewness among attributes of the numeric type.
5.44
Mean standard deviation of attributes of the numeric type.
Minimal entropy among attributes.
-1.85
Minimum kurtosis among attributes of the numeric type.
-3.2
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.
-8
Minimum skewness among attributes of the numeric type.
0.03
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
Define a new task