Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2316

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2316

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: CHEMBL2316 (TID: 12619), and it has 21 rows and 352 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.

354 features

pXC50 (target)numeric16 unique values
0 missing
molecule_id (row identifier)nominal21 unique values
0 missing
DLS_03numeric5 unique values
0 missing
AACnumeric18 unique values
0 missing
DLS_04numeric4 unique values
0 missing
AECCnumeric20 unique values
0 missing
DLS_05numeric2 unique values
0 missing
ALOGPnumeric21 unique values
0 missing
DLS_06numeric6 unique values
0 missing
ALOGP2numeric21 unique values
0 missing
DLS_07numeric3 unique values
0 missing
AMRnumeric21 unique values
0 missing
DLS_consnumeric15 unique values
0 missing
AMWnumeric19 unique values
0 missing
Dznumeric18 unique values
0 missing
ARRnumeric15 unique values
0 missing
ECCnumeric20 unique values
0 missing
ATS1enumeric20 unique values
0 missing
Eig01_AEA.bo.numeric8 unique values
0 missing
ATS1inumeric21 unique values
0 missing
Eig01_AEA.dm.numeric14 unique values
0 missing
ATS1mnumeric21 unique values
0 missing
Eig01_AEA.ed.numeric8 unique values
0 missing
ATS1pnumeric21 unique values
0 missing
Eig01_AEA.ri.numeric8 unique values
0 missing
ATS1snumeric21 unique values
0 missing
Eig01_EAnumeric9 unique values
0 missing
ATS1vnumeric21 unique values
0 missing
Eig01_EA.bo.numeric9 unique values
0 missing
ATS2enumeric21 unique values
0 missing
Eig01_EA.dm.numeric7 unique values
0 missing
ATS2inumeric20 unique values
0 missing
Eig01_EA.ed.numeric9 unique values
0 missing
ATS2mnumeric21 unique values
0 missing
Eig01_EA.ri.numeric9 unique values
0 missing
ATS2pnumeric21 unique values
0 missing
Eig02_AEA.bo.numeric13 unique values
0 missing
ATS2snumeric20 unique values
0 missing
Eig02_AEA.dm.numeric17 unique values
0 missing
ATS2vnumeric21 unique values
0 missing
Eig02_AEA.ed.numeric12 unique values
0 missing
ATS3enumeric20 unique values
0 missing
Eig02_AEA.ri.numeric13 unique values
0 missing
ATS3inumeric21 unique values
0 missing
Eig02_EAnumeric13 unique values
0 missing
ATS3mnumeric21 unique values
0 missing
Eig02_EA.bo.numeric15 unique values
0 missing
ATS3pnumeric20 unique values
0 missing
Eig02_EA.dm.numeric9 unique values
0 missing
ATS3snumeric21 unique values
0 missing
Eig02_EA.ed.numeric12 unique values
0 missing
ATS3vnumeric21 unique values
0 missing
Eig02_EA.ri.numeric14 unique values
0 missing
ATS4enumeric21 unique values
0 missing
Eig03_AEA.bo.numeric18 unique values
0 missing
ATS4inumeric20 unique values
0 missing
Eig03_AEA.dm.numeric18 unique values
0 missing
ATS4mnumeric21 unique values
0 missing
Eig03_AEA.ed.numeric16 unique values
0 missing
ATS4pnumeric20 unique values
0 missing
Eig03_AEA.ri.numeric17 unique values
0 missing
ATS4snumeric21 unique values
0 missing
Eig03_EAnumeric18 unique values
0 missing
ATS4vnumeric21 unique values
0 missing
Eig03_EA.bo.numeric14 unique values
0 missing
ATS5enumeric21 unique values
0 missing
Eig03_EA.dm.numeric10 unique values
0 missing
ATS5inumeric21 unique values
0 missing
Eig03_EA.ed.numeric18 unique values
0 missing
ATS5mnumeric21 unique values
0 missing
Eig03_EA.ri.numeric18 unique values
0 missing
ATS5pnumeric20 unique values
0 missing
Eig04_AEA.bo.numeric19 unique values
0 missing
ATS5snumeric20 unique values
0 missing
Eig04_AEA.dm.numeric19 unique values
0 missing
ATS5vnumeric20 unique values
0 missing
Eig04_AEA.ed.numeric19 unique values
0 missing
ATS6enumeric21 unique values
0 missing
Eig04_AEA.ri.numeric15 unique values
0 missing
ATS6inumeric20 unique values
0 missing
Eig04_EAnumeric14 unique values
0 missing
ATS6mnumeric21 unique values
0 missing
Eig04_EA.bo.numeric19 unique values
0 missing
ATS6pnumeric20 unique values
0 missing
Eig04_EA.dm.numeric10 unique values
0 missing
ATS6snumeric21 unique values
0 missing
Eig04_EA.ed.numeric20 unique values
0 missing
ATS6vnumeric19 unique values
0 missing
Eig04_EA.ri.numeric18 unique values
0 missing
ATS7enumeric21 unique values
0 missing
Eig05_AEA.bo.numeric20 unique values
0 missing
ATS7inumeric19 unique values
0 missing
Eig05_AEA.dm.numeric14 unique values
0 missing
ATS7mnumeric21 unique values
0 missing
Eig05_AEA.ed.numeric19 unique values
0 missing
ATS7pnumeric21 unique values
0 missing
Eig05_AEA.ri.numeric19 unique values
0 missing
ATS7snumeric21 unique values
0 missing
Eig05_EAnumeric18 unique values
0 missing
ATS7vnumeric21 unique values
0 missing
Eig05_EA.bo.numeric20 unique values
0 missing
ATS8enumeric21 unique values
0 missing
Eig05_EA.dm.numeric9 unique values
0 missing
ATS8inumeric21 unique values
0 missing
Eig05_EA.ed.numeric19 unique values
0 missing
ATS8mnumeric21 unique values
0 missing
Eig05_EA.ri.numeric19 unique values
0 missing
ATS8pnumeric21 unique values
0 missing
Eig06_AEA.bo.numeric18 unique values
0 missing
ATS8snumeric21 unique values
0 missing
Eig06_AEA.dm.numeric15 unique values
0 missing
ATS8vnumeric21 unique values
0 missing
Eig06_AEA.ed.numeric17 unique values
0 missing
ATSC1enumeric21 unique values
0 missing
Eig06_AEA.ri.numeric18 unique values
0 missing
ATSC1inumeric20 unique values
0 missing
Eig06_EAnumeric19 unique values
0 missing
ATSC1mnumeric21 unique values
0 missing
Eig06_EA.bo.numeric17 unique values
0 missing
ATSC1pnumeric21 unique values
0 missing
Eig06_EA.dm.numeric11 unique values
0 missing
ATSC1snumeric21 unique values
0 missing
Eig06_EA.ed.numeric20 unique values
0 missing
ATSC1vnumeric21 unique values
0 missing
Eig06_EA.ri.numeric15 unique values
0 missing
ATSC2enumeric21 unique values
0 missing
Eig07_AEA.bo.numeric18 unique values
0 missing
ATSC2inumeric20 unique values
0 missing
Eig07_AEA.dm.numeric16 unique values
0 missing
ATSC2mnumeric21 unique values
0 missing
Eig07_AEA.ed.numeric19 unique values
0 missing
ATSC2pnumeric21 unique values
0 missing
Eig07_AEA.ri.numeric20 unique values
0 missing
ATSC2snumeric21 unique values
0 missing
Eig07_EAnumeric19 unique values
0 missing
ATSC2vnumeric21 unique values
0 missing
Eig07_EA.bo.numeric19 unique values
0 missing
ATSC3enumeric21 unique values
0 missing
Eig07_EA.dm.numeric10 unique values
0 missing
ATSC3inumeric20 unique values
0 missing
Eig07_EA.ed.numeric19 unique values
0 missing
ATSC3mnumeric21 unique values
0 missing
Eig07_EA.ri.numeric16 unique values
0 missing
ATSC3pnumeric21 unique values
0 missing
Eig08_AEA.bo.numeric17 unique values
0 missing
ATSC3snumeric21 unique values
0 missing
Eig08_AEA.dm.numeric17 unique values
0 missing
ATSC3vnumeric21 unique values
0 missing
Eig08_AEA.ed.numeric19 unique values
0 missing
ATSC4enumeric21 unique values
0 missing
Eig08_AEA.ri.numeric16 unique values
0 missing
ATSC4inumeric21 unique values
0 missing
Eig08_EAnumeric16 unique values
0 missing
ATSC4mnumeric21 unique values
0 missing
Eig08_EA.bo.numeric18 unique values
0 missing
ATSC4pnumeric21 unique values
0 missing
Eig08_EA.dm.numeric11 unique values
0 missing
ATSC4snumeric21 unique values
0 missing
Eig08_EA.ed.numeric20 unique values
0 missing
ATSC4vnumeric21 unique values
0 missing
Eig08_EA.ri.numeric15 unique values
0 missing
ATSC5enumeric21 unique values
0 missing
Eig09_AEA.bo.numeric17 unique values
0 missing
ATSC5inumeric21 unique values
0 missing
Eig09_AEA.dm.numeric16 unique values
0 missing
ATSC5mnumeric21 unique values
0 missing
Eig09_AEA.ed.numeric20 unique values
0 missing
ATSC5pnumeric21 unique values
0 missing
Eig09_AEA.ri.numeric16 unique values
0 missing
ATSC5snumeric21 unique values
0 missing
Eig09_EAnumeric16 unique values
0 missing
ATSC5vnumeric21 unique values
0 missing
Eig09_EA.bo.numeric18 unique values
0 missing
ATSC6enumeric21 unique values
0 missing
Eig09_EA.dm.numeric10 unique values
0 missing
ATSC6inumeric21 unique values
0 missing
Eig09_EA.ed.numeric20 unique values
0 missing
ATSC6mnumeric21 unique values
0 missing
Eig09_EA.ri.numeric15 unique values
0 missing
ATSC6pnumeric21 unique values
0 missing
Eig10_AEA.bo.numeric18 unique values
0 missing
ATSC6snumeric21 unique values
0 missing
Eig10_AEA.dm.numeric16 unique values
0 missing
ATSC6vnumeric21 unique values
0 missing
Eig10_AEA.ed.numeric18 unique values
0 missing
ATSC7enumeric21 unique values
0 missing
Eig10_AEA.ri.numeric19 unique values
0 missing
ATSC7inumeric21 unique values
0 missing
Eig10_EAnumeric17 unique values
0 missing
ATSC7mnumeric21 unique values
0 missing
Eig10_EA.bo.numeric18 unique values
0 missing
ATSC7pnumeric21 unique values
0 missing
Eig10_EA.dm.numeric9 unique values
0 missing
ATSC7snumeric21 unique values
0 missing
Eig10_EA.ed.numeric19 unique values
0 missing
ATSC7vnumeric21 unique values
0 missing
ATSC8enumeric20 unique values
0 missing
ATSC8inumeric21 unique values
0 missing
ATSC8mnumeric21 unique values
0 missing
ATSC8pnumeric21 unique values
0 missing
ATSC8snumeric21 unique values
0 missing
ATSC8vnumeric21 unique values
0 missing
BACnumeric15 unique values
0 missing
BBInumeric17 unique values
0 missing
BIC0numeric16 unique values
0 missing
BIC1numeric17 unique values
0 missing
BIC2numeric16 unique values
0 missing
BIC3numeric17 unique values
0 missing
BIC4numeric17 unique values
0 missing
BIC5numeric13 unique values
0 missing
BIDnumeric14 unique values
0 missing
BLInumeric19 unique values
0 missing
BLTA96numeric20 unique values
0 missing
BLTD48numeric20 unique values
0 missing
BLTF96numeric19 unique values
0 missing
C.numeric17 unique values
0 missing
C.001numeric3 unique values
0 missing
C.002numeric5 unique values
0 missing
C.003numeric2 unique values
0 missing
C.005numeric3 unique values
0 missing
C.006numeric3 unique values
0 missing
C.008numeric5 unique values
0 missing
C.009numeric2 unique values
0 missing
C.016numeric3 unique values
0 missing
C.018numeric2 unique values
0 missing
C.019numeric2 unique values
0 missing
C.024numeric7 unique values
0 missing
C.025numeric6 unique values
0 missing
C.026numeric3 unique values
0 missing
C.027numeric2 unique values
0 missing
C.028numeric3 unique values
0 missing
C.029numeric2 unique values
0 missing
C.031numeric2 unique values
0 missing
C.033numeric3 unique values
0 missing
C.034numeric2 unique values
0 missing
C.036numeric2 unique values
0 missing
C.038numeric2 unique values
0 missing
C.039numeric2 unique values
0 missing
C.040numeric5 unique values
0 missing
C.043numeric3 unique values
0 missing
CATS2D_01_AAnumeric2 unique values
0 missing
CATS2D_01_ANnumeric4 unique values
0 missing
CATS2D_01_DAnumeric3 unique values
0 missing
CATS2D_01_DNnumeric3 unique values
0 missing
CATS2D_01_LLnumeric10 unique values
0 missing
CATS2D_01_NLnumeric3 unique values
0 missing
CATS2D_02_AAnumeric5 unique values
0 missing
CATS2D_02_ALnumeric7 unique values
0 missing
CATS2D_02_DAnumeric4 unique values
0 missing
CATS2D_02_DLnumeric6 unique values
0 missing
CATS2D_02_DNnumeric2 unique values
0 missing
CATS2D_02_LLnumeric10 unique values
0 missing
CATS2D_02_NLnumeric2 unique values
0 missing
CATS2D_03_AAnumeric5 unique values
0 missing
CATS2D_03_ALnumeric10 unique values
0 missing
CATS2D_03_ANnumeric2 unique values
0 missing
CATS2D_03_DAnumeric4 unique values
0 missing
CATS2D_03_DDnumeric3 unique values
0 missing
CATS2D_03_DLnumeric5 unique values
0 missing
CATS2D_03_DNnumeric2 unique values
0 missing
CATS2D_03_LLnumeric9 unique values
0 missing
CATS2D_04_AAnumeric3 unique values
0 missing
CATS2D_04_ALnumeric11 unique values
0 missing
CATS2D_04_ANnumeric2 unique values
0 missing
CATS2D_04_DAnumeric3 unique values
0 missing
CATS2D_04_DDnumeric2 unique values
0 missing
CATS2D_04_DLnumeric5 unique values
0 missing
CATS2D_04_DNnumeric2 unique values
0 missing
CATS2D_04_LLnumeric8 unique values
0 missing
CATS2D_05_AAnumeric4 unique values
0 missing
CATS2D_05_ALnumeric12 unique values
0 missing
CATS2D_05_ANnumeric4 unique values
0 missing
CATS2D_05_DAnumeric5 unique values
0 missing
CATS2D_05_DDnumeric2 unique values
0 missing
CATS2D_05_DLnumeric6 unique values
0 missing
CATS2D_05_DNnumeric2 unique values
0 missing
CATS2D_05_LLnumeric6 unique values
0 missing
CATS2D_05_NLnumeric2 unique values
0 missing
CATS2D_06_AAnumeric8 unique values
0 missing
CATS2D_06_ALnumeric10 unique values
0 missing
CATS2D_06_ANnumeric3 unique values
0 missing
CATS2D_06_DAnumeric7 unique values
0 missing
CATS2D_06_DDnumeric2 unique values
0 missing
CATS2D_06_DLnumeric9 unique values
0 missing
CATS2D_06_LLnumeric8 unique values
0 missing
CATS2D_06_NLnumeric2 unique values
0 missing
CATS2D_07_AAnumeric5 unique values
0 missing
CATS2D_07_ALnumeric10 unique values
0 missing
CATS2D_07_ANnumeric2 unique values
0 missing
CATS2D_07_DAnumeric4 unique values
0 missing
CATS2D_07_DDnumeric2 unique values
0 missing
CATS2D_07_DLnumeric6 unique values
0 missing
CATS2D_07_DNnumeric2 unique values
0 missing
CATS2D_07_LLnumeric12 unique values
0 missing
CATS2D_07_NLnumeric5 unique values
0 missing
CATS2D_08_AAnumeric5 unique values
0 missing
CATS2D_08_ALnumeric13 unique values
0 missing
CATS2D_08_ANnumeric3 unique values
0 missing
CATS2D_08_DAnumeric3 unique values
0 missing
CATS2D_08_DDnumeric3 unique values
0 missing
CATS2D_08_DLnumeric7 unique values
0 missing
CATS2D_08_DNnumeric2 unique values
0 missing
CATS2D_08_LLnumeric12 unique values
0 missing
CATS2D_08_NLnumeric4 unique values
0 missing
CATS2D_09_AAnumeric5 unique values
0 missing
CATS2D_09_ALnumeric15 unique values
0 missing
CATS2D_09_ANnumeric2 unique values
0 missing
CATS2D_09_DAnumeric5 unique values
0 missing
CATS2D_09_DDnumeric4 unique values
0 missing
CATS2D_09_DLnumeric8 unique values
0 missing
CATS2D_09_DNnumeric2 unique values
0 missing
CATS2D_09_LLnumeric11 unique values
0 missing
CATS2D_09_NLnumeric6 unique values
0 missing
CENTnumeric20 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.numeric20 unique values
0 missing
Chi0_EA.dm.numeric17 unique values
0 missing
Chi0_EA.ed.numeric20 unique values
0 missing
Chi0_EA.ri.numeric21 unique values
0 missing
Chi1_AEA.bo.numeric20 unique values
0 missing
Chi1_AEA.dm.numeric20 unique values
0 missing
Chi1_AEA.ed.numeric20 unique values
0 missing
Chi1_AEA.ri.numeric20 unique values
0 missing
Chi1_EAnumeric20 unique values
0 missing
Chi1_EA.bo.numeric20 unique values
0 missing
Chi1_EA.dm.numeric17 unique values
0 missing
Chi1_EA.ed.numeric19 unique values
0 missing
Chi1_EA.ri.numeric21 unique values
0 missing
CIC0numeric20 unique values
0 missing
CIC1numeric21 unique values
0 missing
CIC2numeric21 unique values
0 missing
CIC3numeric20 unique values
0 missing
CIC4numeric21 unique values
0 missing
CIC5numeric20 unique values
0 missing
CIDnumeric20 unique values
0 missing
CMC.80numeric2 unique values
0 missing
cRo5numeric2 unique values
0 missing
CSInumeric20 unique values
0 missing
DBInumeric14 unique values
0 missing
D.Dtr05numeric19 unique values
0 missing
D.Dtr06numeric19 unique values
0 missing
D.Dtr07numeric15 unique values
0 missing
D.Dtr09numeric17 unique values
0 missing
D.Dtr10numeric15 unique values
0 missing
D.Dtr11numeric15 unique values
0 missing
D.Dtr12numeric15 unique values
0 missing
DECCnumeric20 unique values
0 missing
DELSnumeric21 unique values
0 missing
DLS_01numeric4 unique values
0 missing
DLS_02numeric3 unique values
0 missing

62 properties

21
Number of instances (rows) of the dataset.
354
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.
353
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.
16.86
Number of attributes divided by the number of instances.
Average number of distinct values among the attributes of the nominal type.
2.94
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.
1.15
Mean skewness among attributes of the numeric type.
3.9
Second quartile (Median) of means among attributes of the numeric type.
Percentage of instances belonging to the most frequent class.
13.71
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.
1.15
Second quartile (Median) of skewness among attributes of the numeric type.
Maximum entropy among attributes.
-2.21
Minimum kurtosis among attributes of the numeric type.
0
Percentage of binary attributes.
0.43
Second quartile (Median) of standard deviation of attributes of the numeric type.
21
Maximum kurtosis among attributes of the numeric type.
-2.03
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
3596.1
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.
6.2
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.
6.92
Third quartile of means among attributes of the numeric type.
The maximum number of distinct values among attributes of the nominal type.
-4.46
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.
4.58
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.
2.06
Third quartile of skewness among attributes of the numeric type.
2241.36
Maximum standard deviation of attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
0.21
First quartile of kurtosis among attributes of the numeric type.
2.06
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.
1.47
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
4.21
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.
29.04
Mean of means among attributes of the numeric type.
0.12
First quartile of skewness among attributes of the numeric type.
0.02
Average class difference between consecutive instances.
Average mutual information between the nominal attributes and the target attribute.
0.22
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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