Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4149

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4149

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: CHEMBL4149 (TID: 100163), and it has 10 rows and 360 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.

362 features

pXC50 (target)numeric10 unique values
0 missing
molecule_id (row identifier)nominal10 unique values
0 missing
Eig04_EAnumeric10 unique values
0 missing
AECCnumeric9 unique values
0 missing
Eig04_EA.bo.numeric10 unique values
0 missing
ATSC3snumeric9 unique values
0 missing
Eig04_EA.ed.numeric10 unique values
0 missing
ECCnumeric10 unique values
0 missing
Eig04_EA.ri.numeric10 unique values
0 missing
GATS4enumeric9 unique values
0 missing
Eig05_AEA.bo.numeric10 unique values
0 missing
GATS4inumeric9 unique values
0 missing
Eig05_AEA.dm.numeric6 unique values
0 missing
GATS7pnumeric10 unique values
0 missing
Eig05_AEA.ed.numeric10 unique values
0 missing
GGI9numeric5 unique values
0 missing
Eig05_AEA.ri.numeric10 unique values
0 missing
HVcpxnumeric10 unique values
0 missing
Eig05_EAnumeric10 unique values
0 missing
IDEnumeric10 unique values
0 missing
Eig05_EA.bo.numeric8 unique values
0 missing
JGI9numeric5 unique values
0 missing
Eig05_EA.ed.numeric10 unique values
0 missing
MATS7pnumeric10 unique values
0 missing
Eig05_EA.ri.numeric10 unique values
0 missing
MSDnumeric10 unique values
0 missing
Eig06_AEA.bo.numeric10 unique values
0 missing
SpMax4_Bh.s.numeric9 unique values
0 missing
Eig06_AEA.dm.numeric10 unique values
0 missing
SpMax7_Bh.e.numeric10 unique values
0 missing
Eig06_AEA.ed.numeric10 unique values
0 missing
SpMax7_Bh.i.numeric10 unique values
0 missing
Eig06_AEA.ri.numeric10 unique values
0 missing
SpMaxA_EAnumeric9 unique values
0 missing
Eig06_EAnumeric10 unique values
0 missing
UNIPnumeric7 unique values
0 missing
Eig06_EA.bo.numeric10 unique values
0 missing
AACnumeric8 unique values
0 missing
Eig06_EA.ed.numeric10 unique values
0 missing
ALOGPnumeric8 unique values
0 missing
Eig06_EA.ri.numeric10 unique values
0 missing
ALOGP2numeric8 unique values
0 missing
Eig07_AEA.bo.numeric6 unique values
0 missing
AMRnumeric8 unique values
0 missing
Eig07_AEA.dm.numeric10 unique values
0 missing
AMWnumeric8 unique values
0 missing
Eig07_AEA.ed.numeric10 unique values
0 missing
ARRnumeric8 unique values
0 missing
Eig07_AEA.ri.numeric7 unique values
0 missing
ATS1enumeric8 unique values
0 missing
Eig07_EAnumeric6 unique values
0 missing
ATS1inumeric8 unique values
0 missing
Eig07_EA.bo.numeric7 unique values
0 missing
ATS1mnumeric8 unique values
0 missing
Eig07_EA.ed.numeric6 unique values
0 missing
ATS1pnumeric8 unique values
0 missing
Eig07_EA.ri.numeric6 unique values
0 missing
ATS1snumeric9 unique values
0 missing
Eig08_AEA.bo.numeric10 unique values
0 missing
ATS1vnumeric8 unique values
0 missing
Eig08_AEA.dm.numeric9 unique values
0 missing
ATS2enumeric8 unique values
0 missing
Eig08_AEA.ed.numeric7 unique values
0 missing
ATS2inumeric8 unique values
0 missing
Eig08_AEA.ri.numeric9 unique values
0 missing
ATS2mnumeric8 unique values
0 missing
Eig08_EAnumeric9 unique values
0 missing
ATS2pnumeric8 unique values
0 missing
Eig08_EA.bo.numeric10 unique values
0 missing
ATS2snumeric9 unique values
0 missing
Eig08_EA.ed.numeric10 unique values
0 missing
ATS2vnumeric8 unique values
0 missing
Eig08_EA.ri.numeric10 unique values
0 missing
ATS3enumeric8 unique values
0 missing
Eig09_AEA.bo.numeric10 unique values
0 missing
ATS3inumeric8 unique values
0 missing
Eig09_AEA.dm.numeric10 unique values
0 missing
ATS3mnumeric9 unique values
0 missing
Eig09_AEA.ed.numeric9 unique values
0 missing
ATS3pnumeric9 unique values
0 missing
Eig09_AEA.ri.numeric9 unique values
0 missing
ATS3snumeric9 unique values
0 missing
Eig09_EAnumeric8 unique values
0 missing
ATS3vnumeric9 unique values
0 missing
Eig09_EA.bo.numeric10 unique values
0 missing
ATS4enumeric9 unique values
0 missing
Eig09_EA.ed.numeric9 unique values
0 missing
ATS4inumeric9 unique values
0 missing
Eig09_EA.ri.numeric10 unique values
0 missing
ATS4mnumeric9 unique values
0 missing
Eig10_AEA.bo.numeric10 unique values
0 missing
ATS4pnumeric9 unique values
0 missing
Eig10_AEA.dm.numeric10 unique values
0 missing
ATS4snumeric9 unique values
0 missing
Eig10_AEA.ed.numeric8 unique values
0 missing
ATS4vnumeric9 unique values
0 missing
Eig10_AEA.ri.numeric10 unique values
0 missing
ATS5enumeric9 unique values
0 missing
Eig10_EAnumeric8 unique values
0 missing
ATS5inumeric9 unique values
0 missing
Eig10_EA.bo.numeric9 unique values
0 missing
ATS5mnumeric9 unique values
0 missing
Eig10_EA.ed.numeric9 unique values
0 missing
ATS5pnumeric9 unique values
0 missing
Eig10_EA.ri.numeric9 unique values
0 missing
ATS5snumeric10 unique values
0 missing
Eig11_AEA.bo.numeric10 unique values
0 missing
ATS5vnumeric9 unique values
0 missing
Eig11_AEA.dm.numeric7 unique values
0 missing
ATS6enumeric9 unique values
0 missing
Eig11_AEA.ed.numeric10 unique values
0 missing
ATS6inumeric9 unique values
0 missing
Eig11_AEA.ri.numeric10 unique values
0 missing
ATS6mnumeric9 unique values
0 missing
Eig11_EAnumeric10 unique values
0 missing
ATS6pnumeric10 unique values
0 missing
Eig11_EA.bo.numeric8 unique values
0 missing
ATS6snumeric10 unique values
0 missing
Eig11_EA.dm.numeric2 unique values
0 missing
ATS6vnumeric10 unique values
0 missing
Eig11_EA.ed.numeric7 unique values
0 missing
ATS7enumeric8 unique values
0 missing
Eig11_EA.ri.numeric7 unique values
0 missing
ATS7inumeric8 unique values
0 missing
Eig12_AEA.bo.numeric8 unique values
0 missing
ATS7mnumeric8 unique values
0 missing
Eig12_AEA.dm.numeric10 unique values
0 missing
ATS7pnumeric8 unique values
0 missing
Eig12_AEA.ed.numeric10 unique values
0 missing
ATS7snumeric8 unique values
0 missing
Eig12_AEA.ri.numeric8 unique values
0 missing
ATS7vnumeric8 unique values
0 missing
Eig12_EAnumeric8 unique values
0 missing
ATS8enumeric8 unique values
0 missing
Eig12_EA.bo.numeric10 unique values
0 missing
ATS8inumeric8 unique values
0 missing
Eig12_EA.dm.numeric2 unique values
0 missing
ATS8mnumeric8 unique values
0 missing
Eig12_EA.ed.numeric10 unique values
0 missing
ATS8pnumeric8 unique values
0 missing
Eig12_EA.ri.numeric10 unique values
0 missing
ATS8snumeric8 unique values
0 missing
Eig13_AEA.bo.numeric10 unique values
0 missing
ATS8vnumeric8 unique values
0 missing
Eig13_AEA.dm.numeric10 unique values
0 missing
ATSC1enumeric6 unique values
0 missing
Eig13_AEA.ed.numeric6 unique values
0 missing
ATSC1inumeric8 unique values
0 missing
Eig13_AEA.ri.numeric8 unique values
0 missing
ATSC1mnumeric8 unique values
0 missing
Eig13_EAnumeric8 unique values
0 missing
ATSC1pnumeric8 unique values
0 missing
Eig13_EA.bo.numeric10 unique values
0 missing
ATSC1snumeric9 unique values
0 missing
Eig13_EA.dm.numeric2 unique values
0 missing
ATSC1vnumeric8 unique values
0 missing
Eig13_EA.ed.numeric10 unique values
0 missing
ATSC2enumeric8 unique values
0 missing
Eig13_EA.ri.numeric10 unique values
0 missing
ATSC2inumeric8 unique values
0 missing
Eig14_AEA.bo.numeric10 unique values
0 missing
ATSC2mnumeric8 unique values
0 missing
Eig14_AEA.dm.numeric10 unique values
0 missing
ATSC2pnumeric8 unique values
0 missing
Eig14_AEA.ed.numeric8 unique values
0 missing
ATSC2snumeric9 unique values
0 missing
Eig14_AEA.ri.numeric8 unique values
0 missing
ATSC2vnumeric8 unique values
0 missing
Eig14_EAnumeric6 unique values
0 missing
ATSC3enumeric9 unique values
0 missing
Eig14_EA.bo.numeric10 unique values
0 missing
ATSC3inumeric9 unique values
0 missing
Eig14_EA.dm.numeric3 unique values
0 missing
ATSC3mnumeric9 unique values
0 missing
Eig14_EA.ed.numeric7 unique values
0 missing
ATSC3pnumeric9 unique values
0 missing
Eig14_EA.ri.numeric9 unique values
0 missing
ATSC3vnumeric9 unique values
0 missing
Eig15_AEA.bo.numeric9 unique values
0 missing
ATSC4enumeric9 unique values
0 missing
Eig15_AEA.dm.numeric8 unique values
0 missing
ATSC4inumeric9 unique values
0 missing
Eig15_AEA.ed.numeric9 unique values
0 missing
ATSC4mnumeric9 unique values
0 missing
Eig15_AEA.ri.numeric8 unique values
0 missing
ATSC4pnumeric9 unique values
0 missing
Eig15_EAnumeric8 unique values
0 missing
ATSC4snumeric10 unique values
0 missing
Eig15_EA.bo.numeric8 unique values
0 missing
ATSC4vnumeric9 unique values
0 missing
Eig15_EA.dm.numeric2 unique values
0 missing
ATSC5enumeric9 unique values
0 missing
Eig15_EA.ed.numeric9 unique values
0 missing
ATSC5inumeric9 unique values
0 missing
Eig15_EA.ri.numeric9 unique values
0 missing
ATSC5mnumeric9 unique values
0 missing
Eta_alphanumeric8 unique values
0 missing
ATSC5pnumeric9 unique values
0 missing
Eta_alpha_Anumeric6 unique values
0 missing
ATSC5snumeric10 unique values
0 missing
Eta_Bnumeric7 unique values
0 missing
ATSC5vnumeric9 unique values
0 missing
Eta_B_Anumeric8 unique values
0 missing
ATSC6enumeric10 unique values
0 missing
Eta_betanumeric8 unique values
0 missing
ATSC6inumeric10 unique values
0 missing
Eta_beta_Anumeric7 unique values
0 missing
ATSC6mnumeric10 unique values
0 missing
Eta_betaPnumeric2 unique values
0 missing
ATSC6pnumeric10 unique values
0 missing
Eta_betaP_Anumeric8 unique values
0 missing
ATSC6snumeric10 unique values
0 missing
ATSC6vnumeric10 unique values
0 missing
ATSC7enumeric10 unique values
0 missing
ATSC7inumeric10 unique values
0 missing
ATSC7mnumeric10 unique values
0 missing
ATSC7pnumeric10 unique values
0 missing
ATSC7snumeric10 unique values
0 missing
ATSC7vnumeric10 unique values
0 missing
ATSC8enumeric8 unique values
0 missing
ATSC8inumeric10 unique values
0 missing
ATSC8mnumeric10 unique values
0 missing
ATSC8pnumeric10 unique values
0 missing
ATSC8snumeric10 unique values
0 missing
ATSC8vnumeric10 unique values
0 missing
BACnumeric4 unique values
0 missing
BBInumeric8 unique values
0 missing
BIC0numeric8 unique values
0 missing
BIC1numeric8 unique values
0 missing
BIC2numeric9 unique values
0 missing
BIC3numeric8 unique values
0 missing
BIC4numeric8 unique values
0 missing
BIC5numeric8 unique values
0 missing
BIDnumeric9 unique values
0 missing
BLInumeric8 unique values
0 missing
BLTA96numeric8 unique values
0 missing
BLTD48numeric8 unique values
0 missing
BLTF96numeric8 unique values
0 missing
C.numeric8 unique values
0 missing
C.002numeric3 unique values
0 missing
C.003numeric2 unique values
0 missing
C.006numeric2 unique values
0 missing
C.008numeric2 unique values
0 missing
C.011numeric2 unique values
0 missing
C.024numeric3 unique values
0 missing
C.025numeric2 unique values
0 missing
C.026numeric2 unique values
0 missing
CATS2D_01_LLnumeric6 unique values
0 missing
CATS2D_02_ALnumeric2 unique values
0 missing
CATS2D_02_DLnumeric2 unique values
0 missing
CATS2D_02_LLnumeric8 unique values
0 missing
CATS2D_02_NLnumeric2 unique values
0 missing
CATS2D_02_PLnumeric2 unique values
0 missing
CATS2D_03_ALnumeric5 unique values
0 missing
CATS2D_03_DLnumeric3 unique values
0 missing
CATS2D_03_LLnumeric7 unique values
0 missing
CATS2D_03_NLnumeric3 unique values
0 missing
CATS2D_03_PLnumeric3 unique values
0 missing
CATS2D_04_ALnumeric5 unique values
0 missing
CATS2D_04_DLnumeric3 unique values
0 missing
CATS2D_04_LLnumeric6 unique values
0 missing
CATS2D_05_ALnumeric3 unique values
0 missing
CATS2D_05_DLnumeric2 unique values
0 missing
CATS2D_05_LLnumeric4 unique values
0 missing
CATS2D_05_NLnumeric2 unique values
0 missing
CATS2D_05_PLnumeric2 unique values
0 missing
CATS2D_06_ALnumeric2 unique values
0 missing
CATS2D_06_ANnumeric2 unique values
0 missing
CATS2D_06_APnumeric2 unique values
0 missing
CATS2D_06_DAnumeric2 unique values
0 missing
CATS2D_06_DLnumeric3 unique values
0 missing
CATS2D_06_LLnumeric3 unique values
0 missing
CATS2D_06_NLnumeric2 unique values
0 missing
CATS2D_06_PLnumeric2 unique values
0 missing
CATS2D_07_AAnumeric2 unique values
0 missing
CATS2D_07_ALnumeric2 unique values
0 missing
CATS2D_07_ANnumeric2 unique values
0 missing
CATS2D_07_APnumeric2 unique values
0 missing
CATS2D_07_DAnumeric2 unique values
0 missing
CATS2D_07_DLnumeric2 unique values
0 missing
CATS2D_07_LLnumeric4 unique values
0 missing
CATS2D_08_AAnumeric2 unique values
0 missing
CATS2D_08_DAnumeric2 unique values
0 missing
CATS2D_08_LLnumeric3 unique values
0 missing
CATS2D_09_DLnumeric2 unique values
0 missing
CATS2D_09_LLnumeric2 unique values
0 missing
CATS2D_09_NLnumeric2 unique values
0 missing
CATS2D_09_PLnumeric2 unique values
0 missing
CENTnumeric9 unique values
0 missing
Chi0_AEA.bo.numeric9 unique values
0 missing
Chi0_AEA.dm.numeric9 unique values
0 missing
Chi0_AEA.ed.numeric9 unique values
0 missing
Chi0_AEA.ri.numeric9 unique values
0 missing
Chi0_EAnumeric9 unique values
0 missing
Chi0_EA.bo.numeric9 unique values
0 missing
Chi0_EA.dm.numeric9 unique values
0 missing
Chi0_EA.ed.numeric9 unique values
0 missing
Chi0_EA.ri.numeric9 unique values
0 missing
Chi1_AEA.bo.numeric8 unique values
0 missing
Chi1_AEA.dm.numeric8 unique values
0 missing
Chi1_AEA.ed.numeric8 unique values
0 missing
Chi1_AEA.ri.numeric8 unique values
0 missing
Chi1_EAnumeric8 unique values
0 missing
Chi1_EA.bo.numeric9 unique values
0 missing
Chi1_EA.dm.numeric9 unique values
0 missing
Chi1_EA.ed.numeric9 unique values
0 missing
Chi1_EA.ri.numeric9 unique values
0 missing
CIC0numeric8 unique values
0 missing
CIC1numeric8 unique values
0 missing
CIC2numeric9 unique values
0 missing
CIC3numeric8 unique values
0 missing
CIC4numeric8 unique values
0 missing
CIC5numeric8 unique values
0 missing
CIDnumeric9 unique values
0 missing
Cl.086numeric2 unique values
0 missing
CMC.50numeric2 unique values
0 missing
CSInumeric10 unique values
0 missing
DBInumeric6 unique values
0 missing
D.Dtr05numeric5 unique values
0 missing
D.Dtr06numeric9 unique values
0 missing
D.Dtr09numeric5 unique values
0 missing
D.Dtr10numeric6 unique values
0 missing
DECCnumeric10 unique values
0 missing
DELSnumeric10 unique values
0 missing
Depressant.50numeric2 unique values
0 missing
Depressant.80numeric2 unique values
0 missing
DLS_02numeric2 unique values
0 missing
DLS_03numeric2 unique values
0 missing
DLS_04numeric3 unique values
0 missing
DLS_05numeric2 unique values
0 missing
DLS_consnumeric4 unique values
0 missing
Dznumeric8 unique values
0 missing
Eig01_AEA.bo.numeric10 unique values
0 missing
Eig01_AEA.dm.numeric6 unique values
0 missing
Eig01_AEA.ed.numeric7 unique values
0 missing
Eig01_AEA.ri.numeric10 unique values
0 missing
Eig01_EAnumeric10 unique values
0 missing
Eig01_EA.bo.numeric10 unique values
0 missing
Eig01_EA.ed.numeric10 unique values
0 missing
Eig01_EA.ri.numeric10 unique values
0 missing
Eig02_AEA.bo.numeric10 unique values
0 missing
Eig02_AEA.dm.numeric9 unique values
0 missing
Eig02_AEA.ed.numeric10 unique values
0 missing
Eig02_AEA.ri.numeric10 unique values
0 missing
Eig02_EAnumeric10 unique values
0 missing
Eig02_EA.bo.numeric9 unique values
0 missing
Eig02_EA.dm.numeric2 unique values
0 missing
Eig02_EA.ed.numeric10 unique values
0 missing
Eig02_EA.ri.numeric10 unique values
0 missing
Eig03_AEA.bo.numeric9 unique values
0 missing
Eig03_AEA.dm.numeric10 unique values
0 missing
Eig03_AEA.ed.numeric10 unique values
0 missing
Eig03_AEA.ri.numeric10 unique values
0 missing
Eig03_EAnumeric10 unique values
0 missing
Eig03_EA.bo.numeric10 unique values
0 missing
Eig03_EA.dm.numeric2 unique values
0 missing
Eig03_EA.ed.numeric10 unique values
0 missing
Eig03_EA.ri.numeric10 unique values
0 missing
Eig04_AEA.bo.numeric10 unique values
0 missing
Eig04_AEA.dm.numeric10 unique values
0 missing
Eig04_AEA.ed.numeric10 unique values
0 missing
Eig04_AEA.ri.numeric10 unique values
0 missing

62 properties

10
Number of instances (rows) of the dataset.
362
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.
361
Number of numeric attributes.
1
Number of nominal attributes.
2.73
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.
-0.48
Second quartile (Median) of skewness among attributes of the numeric type.
Number of instances belonging to the most frequent class.
-2.28
Minimum kurtosis among attributes of the numeric type.
0
Percentage of binary attributes.
0.6
Second quartile (Median) of standard deviation of attributes of the numeric type.
Maximum entropy among attributes.
-3.33
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
10
Maximum kurtosis among attributes of the numeric type.
Minimal mutual information between the nominal attributes and the target attribute.
0
Percentage of missing values.
0.22
Third quartile of kurtosis among attributes of the numeric type.
347.7
Maximum of means among attributes of the numeric type.
The minimal number of distinct values among attributes of the nominal type.
99.72
Percentage of numeric attributes.
4.44
Third quartile of means among attributes of the numeric type.
Maximum mutual information between the nominal attributes and the target attribute.
-3.16
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.
The maximum number of distinct values among attributes of the nominal type.
0
Minimum standard deviation of attributes of the numeric type.
First quartile of entropy among attributes.
-0.28
Third quartile of skewness among attributes of the numeric type.
2.3
Maximum skewness among attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
-1.81
First quartile of kurtosis among attributes of the numeric type.
1.33
Third quartile of standard deviation of attributes of the numeric type.
193.52
Maximum standard deviation of attributes of the numeric type.
Average entropy of the attributes.
Number of instances belonging to the least frequent class.
0.47
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
-0.55
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.
6.98
Mean of means among attributes of the numeric type.
-0.82
First quartile of skewness among attributes of the numeric type.
Average mutual information between the nominal attributes and the target attribute.
0.29
First quartile of standard deviation of attributes of the numeric type.
-0.16
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.
-1.06
Second quartile (Median) of kurtosis among attributes of the numeric type.
36.2
Number of attributes divided by the number of instances.
-0.49
Mean skewness among attributes of the numeric type.
2.2
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.

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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