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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4241

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4241

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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: CHEMBL4241 (TID: 11229), and it has 60 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)numeric53 unique values
0 missing
molecule_id (row identifier)nominal60 unique values
0 missing
PCRnumeric55 unique values
0 missing
PCDnumeric57 unique values
0 missing
MATS7pnumeric55 unique values
0 missing
CATS2D_04_DAnumeric8 unique values
0 missing
AACnumeric48 unique values
0 missing
AECCnumeric57 unique values
0 missing
ALOGPnumeric56 unique values
0 missing
ALOGP2numeric56 unique values
0 missing
AMRnumeric57 unique values
0 missing
AMWnumeric55 unique values
0 missing
ARRnumeric43 unique values
0 missing
ATS1enumeric56 unique values
0 missing
ATS1inumeric55 unique values
0 missing
ATS1mnumeric56 unique values
0 missing
ATS1pnumeric56 unique values
0 missing
ATS1snumeric54 unique values
0 missing
ATS1vnumeric55 unique values
0 missing
ATS2enumeric56 unique values
0 missing
ATS2inumeric54 unique values
0 missing
ATS2mnumeric56 unique values
0 missing
ATS2pnumeric56 unique values
0 missing
ATS2snumeric57 unique values
0 missing
ATS2vnumeric56 unique values
0 missing
ATS3enumeric55 unique values
0 missing
ATS3inumeric56 unique values
0 missing
ATS3mnumeric56 unique values
0 missing
ATS3pnumeric56 unique values
0 missing
ATS3snumeric58 unique values
0 missing
ATS3vnumeric55 unique values
0 missing
ATS4enumeric56 unique values
0 missing
ATS4inumeric56 unique values
0 missing
ATS4mnumeric57 unique values
0 missing
ATS4pnumeric57 unique values
0 missing
ATS4snumeric60 unique values
0 missing
ATS4vnumeric58 unique values
0 missing
ATS5enumeric57 unique values
0 missing
ATS5inumeric58 unique values
0 missing
ATS5mnumeric60 unique values
0 missing
ATS5pnumeric60 unique values
0 missing
ATS5snumeric59 unique values
0 missing
ATS5vnumeric60 unique values
0 missing
ATS6enumeric57 unique values
0 missing
ATS6inumeric59 unique values
0 missing
ATS6mnumeric60 unique values
0 missing
ATS6pnumeric59 unique values
0 missing
ATS6snumeric59 unique values
0 missing
ATS6vnumeric59 unique values
0 missing
ATS7enumeric59 unique values
0 missing
ATS7inumeric57 unique values
0 missing
ATS7mnumeric59 unique values
0 missing
ATS7pnumeric59 unique values
0 missing
ATS7snumeric60 unique values
0 missing
ATS7vnumeric59 unique values
0 missing
ATS8enumeric58 unique values
0 missing
ATS8inumeric58 unique values
0 missing
ATS8mnumeric59 unique values
0 missing
ATS8pnumeric57 unique values
0 missing
ATS8snumeric58 unique values
0 missing
ATS8vnumeric56 unique values
0 missing
ATSC1enumeric56 unique values
0 missing
ATSC1inumeric55 unique values
0 missing
ATSC1mnumeric57 unique values
0 missing
ATSC1pnumeric57 unique values
0 missing
ATSC1snumeric57 unique values
0 missing
ATSC1vnumeric57 unique values
0 missing
ATSC2enumeric56 unique values
0 missing
ATSC2inumeric55 unique values
0 missing
ATSC2mnumeric57 unique values
0 missing
ATSC2pnumeric57 unique values
0 missing
ATSC2snumeric58 unique values
0 missing
ATSC2vnumeric57 unique values
0 missing
ATSC3enumeric57 unique values
0 missing
ATSC3inumeric57 unique values
0 missing
ATSC3mnumeric57 unique values
0 missing
ATSC3pnumeric57 unique values
0 missing
ATSC3snumeric60 unique values
0 missing
ATSC3vnumeric57 unique values
0 missing
ATSC4enumeric58 unique values
0 missing
ATSC4inumeric58 unique values
0 missing
ATSC4mnumeric58 unique values
0 missing
ATSC4pnumeric58 unique values
0 missing
ATSC4snumeric60 unique values
0 missing
ATSC4vnumeric58 unique values
0 missing
ATSC5enumeric58 unique values
0 missing
ATSC5inumeric60 unique values
0 missing
ATSC5mnumeric60 unique values
0 missing
ATSC5pnumeric60 unique values
0 missing
ATSC5snumeric60 unique values
0 missing
ATSC5vnumeric60 unique values
0 missing
ATSC6enumeric59 unique values
0 missing
ATSC6inumeric59 unique values
0 missing
ATSC6mnumeric60 unique values
0 missing
ATSC6pnumeric60 unique values
0 missing
ATSC6snumeric60 unique values
0 missing
ATSC6vnumeric60 unique values
0 missing
ATSC7enumeric58 unique values
0 missing
ATSC7inumeric60 unique values
0 missing
ATSC7mnumeric60 unique values
0 missing
ATSC7pnumeric60 unique values
0 missing
ATSC7snumeric60 unique values
0 missing
ATSC7vnumeric60 unique values
0 missing
ATSC8enumeric60 unique values
0 missing
ATSC8inumeric60 unique values
0 missing
ATSC8mnumeric60 unique values
0 missing
ATSC8pnumeric60 unique values
0 missing
ATSC8snumeric60 unique values
0 missing
ATSC8vnumeric60 unique values
0 missing
BACnumeric47 unique values
0 missing
BBInumeric46 unique values
0 missing
BIC0numeric40 unique values
0 missing
BIC1numeric49 unique values
0 missing
BIC2numeric50 unique values
0 missing
BIC3numeric57 unique values
0 missing
BIC4numeric55 unique values
0 missing
BIC5numeric51 unique values
0 missing
BIDnumeric43 unique values
0 missing
BLInumeric50 unique values
0 missing
BLTA96numeric48 unique values
0 missing
BLTD48numeric49 unique values
0 missing
BLTF96numeric49 unique values
0 missing
C.numeric44 unique values
0 missing
C.001numeric9 unique values
0 missing
C.002numeric18 unique values
0 missing
C.003numeric5 unique values
0 missing
C.004numeric2 unique values
0 missing
C.005numeric3 unique values
0 missing
C.006numeric5 unique values
0 missing
C.008numeric6 unique values
0 missing
C.009numeric3 unique values
0 missing
C.011numeric3 unique values
0 missing
C.012numeric3 unique values
0 missing
C.015numeric2 unique values
0 missing
C.016numeric7 unique values
0 missing
C.017numeric7 unique values
0 missing
C.020numeric2 unique values
0 missing
C.022numeric2 unique values
0 missing
C.024numeric12 unique values
0 missing
C.025numeric14 unique values
0 missing
C.026numeric11 unique values
0 missing
C.033numeric2 unique values
0 missing
C.035numeric2 unique values
0 missing
C.038numeric2 unique values
0 missing
C.040numeric9 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_ANnumeric4 unique values
0 missing
CATS2D_01_DNnumeric4 unique values
0 missing
CATS2D_01_LLnumeric24 unique values
0 missing
CATS2D_01_NLnumeric2 unique values
0 missing
CATS2D_02_AAnumeric9 unique values
0 missing
CATS2D_02_ALnumeric14 unique values
0 missing
CATS2D_02_ANnumeric3 unique values
0 missing
CATS2D_02_DAnumeric4 unique values
0 missing
CATS2D_02_DDnumeric2 unique values
0 missing
CATS2D_02_DLnumeric12 unique values
0 missing
CATS2D_02_DNnumeric2 unique values
0 missing
CATS2D_02_LLnumeric26 unique values
0 missing
CATS2D_02_NLnumeric3 unique values
0 missing
CATS2D_02_PLnumeric2 unique values
0 missing
CATS2D_03_AAnumeric9 unique values
0 missing
CATS2D_03_ALnumeric18 unique values
0 missing
CATS2D_03_ANnumeric3 unique values
0 missing
CATS2D_03_DAnumeric10 unique values
0 missing
CATS2D_03_DDnumeric11 unique values
0 missing
CATS2D_03_DLnumeric22 unique values
0 missing
CATS2D_03_DNnumeric3 unique values
0 missing
CATS2D_03_LLnumeric23 unique values
0 missing
CATS2D_03_NLnumeric2 unique values
0 missing
CATS2D_03_NNnumeric3 unique values
0 missing
CATS2D_03_PLnumeric2 unique values
0 missing
CATS2D_04_AAnumeric7 unique values
0 missing
CATS2D_04_ALnumeric16 unique values
0 missing
CATS2D_04_ANnumeric4 unique values
0 missing
CATS2D_04_DDnumeric8 unique values
0 missing
CATS2D_04_DLnumeric22 unique values
0 missing
CATS2D_04_DNnumeric5 unique values
0 missing
CATS2D_04_LLnumeric24 unique values
0 missing
CATS2D_04_NLnumeric3 unique values
0 missing
CATS2D_04_NNnumeric2 unique values
0 missing
CATS2D_04_PLnumeric2 unique values
0 missing
CATS2D_05_AAnumeric14 unique values
0 missing
CATS2D_05_ALnumeric20 unique values
0 missing
CATS2D_05_ANnumeric3 unique values
0 missing
CATS2D_05_DAnumeric19 unique values
0 missing
CATS2D_05_DDnumeric5 unique values
0 missing
CATS2D_05_DLnumeric17 unique values
0 missing
CATS2D_05_DNnumeric4 unique values
0 missing
CATS2D_05_LLnumeric21 unique values
0 missing
CATS2D_05_NLnumeric4 unique values
0 missing
CATS2D_05_PLnumeric2 unique values
0 missing
CATS2D_06_AAnumeric10 unique values
0 missing
CATS2D_06_ALnumeric28 unique values
0 missing
CATS2D_06_ANnumeric3 unique values
0 missing
CATS2D_06_DAnumeric23 unique values
0 missing
CATS2D_06_DDnumeric9 unique values
0 missing
CATS2D_06_DLnumeric14 unique values
0 missing
CATS2D_06_DNnumeric2 unique values
0 missing
CATS2D_06_LLnumeric22 unique values
0 missing
CATS2D_06_NLnumeric5 unique values
0 missing
CATS2D_07_AAnumeric14 unique values
0 missing
CATS2D_07_ALnumeric20 unique values
0 missing
CATS2D_07_ANnumeric3 unique values
0 missing
CATS2D_07_DAnumeric16 unique values
0 missing
CATS2D_07_DDnumeric11 unique values
0 missing
CATS2D_07_DLnumeric15 unique values
0 missing
CATS2D_07_DNnumeric2 unique values
0 missing
CATS2D_07_DPnumeric2 unique values
0 missing
CATS2D_07_LLnumeric23 unique values
0 missing
CATS2D_07_NLnumeric5 unique values
0 missing
CATS2D_08_AAnumeric11 unique values
0 missing
CATS2D_08_ALnumeric23 unique values
0 missing
CATS2D_08_ANnumeric3 unique values
0 missing
CATS2D_08_DAnumeric18 unique values
0 missing
CATS2D_08_DDnumeric9 unique values
0 missing
CATS2D_08_DLnumeric17 unique values
0 missing
CATS2D_08_DNnumeric2 unique values
0 missing
CATS2D_08_LLnumeric25 unique values
0 missing
CATS2D_08_NLnumeric6 unique values
0 missing
CATS2D_09_AAnumeric9 unique values
0 missing
CATS2D_09_ALnumeric20 unique values
0 missing
CATS2D_09_ANnumeric3 unique values
0 missing
CATS2D_09_DAnumeric16 unique values
0 missing
CATS2D_09_DDnumeric9 unique values
0 missing
CATS2D_09_DLnumeric18 unique values
0 missing
CATS2D_09_LLnumeric25 unique values
0 missing
CATS2D_09_NLnumeric5 unique values
0 missing
CATS2D_09_PLnumeric2 unique values
0 missing
CENTnumeric59 unique values
0 missing
Chi0_AEA.bo.numeric56 unique values
0 missing
Chi0_AEA.dm.numeric56 unique values
0 missing
Chi0_AEA.ed.numeric56 unique values
0 missing
Chi0_AEA.ri.numeric56 unique values
0 missing
Chi0_EAnumeric56 unique values
0 missing
Chi0_EA.bo.numeric56 unique values
0 missing
Chi0_EA.dm.numeric35 unique values
0 missing
Chi0_EA.ed.numeric59 unique values
0 missing
Chi0_EA.ri.numeric57 unique values
0 missing
Chi1_AEA.bo.numeric57 unique values
0 missing
Chi1_AEA.dm.numeric57 unique values
0 missing
Chi1_AEA.ed.numeric57 unique values
0 missing
Chi1_AEA.ri.numeric57 unique values
0 missing
Chi1_EAnumeric57 unique values
0 missing
Chi1_EA.bo.numeric57 unique values
0 missing
Chi1_EA.dm.numeric40 unique values
0 missing
Chi1_EA.ed.numeric59 unique values
0 missing
Chi1_EA.ri.numeric58 unique values
0 missing
CIC0numeric56 unique values
0 missing
CIC1numeric56 unique values
0 missing
CIC2numeric59 unique values
0 missing
CIC3numeric59 unique values
0 missing
CIC4numeric59 unique values
0 missing
CIC5numeric59 unique values
0 missing
CIDnumeric52 unique values
0 missing
CMC.50numeric2 unique values
0 missing
CMC.80numeric2 unique values
0 missing
cRo5numeric2 unique values
0 missing
CSInumeric58 unique values
0 missing
DBInumeric43 unique values
0 missing
D.Dtr03numeric5 unique values
0 missing
D.Dtr05numeric8 unique values
0 missing
D.Dtr06numeric54 unique values
0 missing
D.Dtr07numeric6 unique values
0 missing
D.Dtr08numeric3 unique values
0 missing
D.Dtr09numeric2 unique values
0 missing
D.Dtr10numeric18 unique values
0 missing
D.Dtr11numeric13 unique values
0 missing
D.Dtr12numeric11 unique values
0 missing
DECCnumeric58 unique values
0 missing
DELSnumeric60 unique values
0 missing
Depressant.50numeric2 unique values
0 missing
Depressant.80numeric2 unique values
0 missing
DLS_01numeric4 unique values
0 missing
DLS_02numeric7 unique values
0 missing
DLS_03numeric6 unique values
0 missing
DLS_04numeric9 unique values
0 missing
DLS_05numeric3 unique values
0 missing
DLS_06numeric6 unique values
0 missing
DLS_07numeric3 unique values
0 missing
DLS_consnumeric30 unique values
0 missing
Dznumeric39 unique values
0 missing
ECCnumeric57 unique values
0 missing
Eig01_AEA.bo.numeric28 unique values
0 missing
Eig01_AEA.dm.numeric34 unique values
0 missing
Eig01_AEA.ed.numeric27 unique values
0 missing
Eig01_AEA.ri.numeric32 unique values
0 missing
Eig01_EAnumeric33 unique values
0 missing
Eig01_EA.bo.numeric24 unique values
0 missing
Eig01_EA.dm.numeric14 unique values
0 missing
Eig01_EA.ed.numeric32 unique values
0 missing
Eig01_EA.ri.numeric26 unique values
0 missing
Eig02_AEA.bo.numeric33 unique values
0 missing
Eig02_AEA.dm.numeric37 unique values
0 missing
Eig02_AEA.ed.numeric31 unique values
0 missing
Eig02_AEA.ri.numeric39 unique values
0 missing
Eig02_EAnumeric37 unique values
0 missing
Eig02_EA.bo.numeric26 unique values
0 missing
Eig02_EA.dm.numeric10 unique values
0 missing
Eig02_EA.ed.numeric36 unique values
0 missing
Eig02_EA.ri.numeric38 unique values
0 missing
Eig03_AEA.bo.numeric36 unique values
0 missing
Eig03_AEA.dm.numeric43 unique values
0 missing
Eig03_AEA.ed.numeric40 unique values
0 missing
Eig03_AEA.ri.numeric45 unique values
0 missing
Eig03_EAnumeric46 unique values
0 missing
Eig03_EA.bo.numeric32 unique values
0 missing
Eig03_EA.dm.numeric10 unique values
0 missing
Eig03_EA.ed.numeric42 unique values
0 missing
Eig03_EA.ri.numeric43 unique values
0 missing
Eig04_AEA.bo.numeric45 unique values
0 missing
Eig04_AEA.dm.numeric43 unique values
0 missing
Eig04_AEA.ed.numeric39 unique values
0 missing
Eig04_AEA.ri.numeric48 unique values
0 missing
Eig04_EAnumeric46 unique values
0 missing
Eig04_EA.bo.numeric40 unique values
0 missing
Eig04_EA.dm.numeric11 unique values
0 missing
Eig04_EA.ed.numeric43 unique values
0 missing
Eig04_EA.ri.numeric50 unique values
0 missing
Eig05_AEA.bo.numeric44 unique values
0 missing
Eig05_AEA.dm.numeric50 unique values
0 missing
Eig05_AEA.ed.numeric47 unique values
0 missing
Eig05_AEA.ri.numeric45 unique values
0 missing
Eig05_EAnumeric46 unique values
0 missing
Eig05_EA.bo.numeric42 unique values
0 missing
Eig05_EA.dm.numeric7 unique values
0 missing
Eig05_EA.ed.numeric51 unique values
0 missing
Eig05_EA.ri.numeric42 unique values
0 missing
Eig06_AEA.bo.numeric44 unique values
0 missing
Eig06_AEA.dm.numeric41 unique values
0 missing
Eig06_AEA.ed.numeric42 unique values
0 missing
Eig06_AEA.ri.numeric51 unique values
0 missing
Eig06_EAnumeric48 unique values
0 missing
Eig06_EA.bo.numeric45 unique values
0 missing
Eig06_EA.dm.numeric11 unique values
0 missing
Eig06_EA.ed.numeric44 unique values
0 missing
Eig06_EA.ri.numeric50 unique values
0 missing
Eig07_AEA.bo.numeric56 unique values
0 missing
Eig07_AEA.dm.numeric49 unique values
0 missing
Eig07_AEA.ed.numeric44 unique values
0 missing
Eig07_AEA.ri.numeric54 unique values
0 missing
Eig07_EAnumeric54 unique values
0 missing
Eig07_EA.bo.numeric52 unique values
0 missing
Eig07_EA.dm.numeric7 unique values
0 missing
Eig07_EA.ed.numeric53 unique values
0 missing
Eig07_EA.ri.numeric54 unique values
0 missing
Eig08_AEA.bo.numeric53 unique values
0 missing
Eig08_AEA.dm.numeric54 unique values
0 missing
Eig08_AEA.ed.numeric50 unique values
0 missing
Eig08_AEA.ri.numeric55 unique values
0 missing
Eig08_EAnumeric52 unique values
0 missing
Eig08_EA.bo.numeric50 unique values
0 missing
Eig08_EA.dm.numeric8 unique values
0 missing
Eig08_EA.ed.numeric56 unique values
0 missing
Eig08_EA.ri.numeric55 unique values
0 missing
Eig09_AEA.bo.numeric54 unique values
0 missing
Eig09_AEA.dm.numeric53 unique values
0 missing
Eig09_AEA.ed.numeric56 unique values
0 missing
Eig09_AEA.ri.numeric53 unique values
0 missing
Eig09_EAnumeric55 unique values
0 missing
Eig09_EA.bo.numeric53 unique values
0 missing
Eig09_EA.dm.numeric7 unique values
0 missing
Eig09_EA.ed.numeric57 unique values
0 missing
Eig09_EA.ri.numeric52 unique values
0 missing
Eig10_AEA.bo.numeric54 unique values
0 missing

62 properties

60
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.
-0.11
First quartile of kurtosis among attributes of the numeric type.
1.17
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
-0.37
First quartile of skewness among attributes of the numeric type.
0.5
First quartile of standard deviation of attributes of the numeric type.
Second quartile (Median) of entropy among attributes.
1.73
Second quartile (Median) of kurtosis among attributes of the numeric type.
3.91
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.
0.7
Second quartile (Median) of skewness among attributes of the numeric type.
0.95
Second quartile (Median) of standard deviation of attributes of the numeric type.
Third quartile of entropy among attributes.
4.11
Third quartile of kurtosis among attributes of the numeric type.
7.93
Third quartile of means among attributes of the numeric type.
Third quartile of mutual information between the nominal attributes and the target attribute.
1.65
Third quartile of skewness among attributes of the numeric type.
5.66
Third quartile of standard deviation of attributes of the numeric type.
-0.1
Average class difference between consecutive instances.
44.32
Mean of means among attributes of the numeric type.
Entropy of the target attribute values.
6.1
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.
60
Maximum kurtosis among attributes of the numeric type.
7745.25
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.
7.75
Maximum skewness among attributes of the numeric type.
13108.97
Maximum standard deviation of attributes of the numeric type.
Average entropy of the attributes.
5.33
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.
1.08
Mean skewness among attributes of the numeric type.
56.45
Mean standard deviation of attributes of the numeric type.
Minimal entropy among attributes.
-1.95
Minimum kurtosis among attributes of the numeric type.
-2.5
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.
-2.42
Minimum skewness among attributes of the numeric type.
0.04
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