Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4915

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4915

deactivated ARFF Publicly available Visibility: public Uploaded 15-07-2016 by Noureddin Sadawi
0 likes downloaded by 0 people , 0 total downloads 0 issues 0 downvotes
Issue #Downvotes for this reason By


Loading wiki
Help us complete this description Edit
This dataset contains QSAR data (from ChEMBL version 17) showing activity values (unit is pseudo-pCI50) of several compounds on drug target ChEMBL_ID: CHEMBL4915 (TID: 100650), and it has 19 rows and 338 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.

340 features

pXC50 (target)numeric19 unique values
0 missing
molecule_id (row identifier)nominal19 unique values
0 missing
Eig01_EA.ed.numeric12 unique values
0 missing
GATS4inumeric19 unique values
0 missing
Eig01_EA.ri.numeric18 unique values
0 missing
MATS2enumeric15 unique values
0 missing
Eig02_AEA.bo.numeric15 unique values
0 missing
MATS4inumeric17 unique values
0 missing
Eig02_AEA.dm.numeric15 unique values
0 missing
GATS2snumeric18 unique values
0 missing
Eig02_AEA.ed.numeric12 unique values
0 missing
CATS2D_08_ALnumeric10 unique values
0 missing
Eig02_AEA.ri.numeric17 unique values
0 missing
MATS4pnumeric19 unique values
0 missing
Eig02_EAnumeric14 unique values
0 missing
MATS7inumeric18 unique values
0 missing
Eig02_EA.bo.numeric14 unique values
0 missing
GATS8mnumeric18 unique values
0 missing
Eig02_EA.dm.numeric4 unique values
0 missing
MATS6mnumeric16 unique values
0 missing
Eig02_EA.ed.numeric14 unique values
0 missing
SdssCnumeric15 unique values
0 missing
Eig02_EA.ri.numeric17 unique values
0 missing
GATS1snumeric18 unique values
0 missing
Eig03_AEA.bo.numeric16 unique values
0 missing
GATS7enumeric19 unique values
0 missing
Eig03_AEA.dm.numeric15 unique values
0 missing
AACnumeric17 unique values
0 missing
Eig03_AEA.ed.numeric16 unique values
0 missing
AECCnumeric16 unique values
0 missing
Eig03_AEA.ri.numeric19 unique values
0 missing
ALOGPnumeric16 unique values
0 missing
Eig03_EAnumeric16 unique values
0 missing
ALOGP2numeric16 unique values
0 missing
Eig03_EA.bo.numeric14 unique values
0 missing
AMRnumeric16 unique values
0 missing
Eig03_EA.dm.numeric8 unique values
0 missing
AMWnumeric18 unique values
0 missing
Eig03_EA.ed.numeric16 unique values
0 missing
ARRnumeric14 unique values
0 missing
Eig03_EA.ri.numeric18 unique values
0 missing
ATS1enumeric18 unique values
0 missing
Eig04_AEA.bo.numeric15 unique values
0 missing
ATS1inumeric18 unique values
0 missing
Eig04_AEA.dm.numeric17 unique values
0 missing
ATS1mnumeric17 unique values
0 missing
Eig04_AEA.ed.numeric15 unique values
0 missing
ATS1pnumeric18 unique values
0 missing
Eig04_AEA.ri.numeric19 unique values
0 missing
ATS1snumeric18 unique values
0 missing
Eig04_EAnumeric16 unique values
0 missing
ATS1vnumeric18 unique values
0 missing
Eig04_EA.bo.numeric15 unique values
0 missing
ATS2enumeric17 unique values
0 missing
Eig04_EA.dm.numeric6 unique values
0 missing
ATS2inumeric18 unique values
0 missing
Eig04_EA.ed.numeric16 unique values
0 missing
ATS2mnumeric18 unique values
0 missing
Eig04_EA.ri.numeric19 unique values
0 missing
ATS2pnumeric18 unique values
0 missing
Eig05_AEA.bo.numeric16 unique values
0 missing
ATS2snumeric19 unique values
0 missing
Eig05_AEA.dm.numeric17 unique values
0 missing
ATS2vnumeric18 unique values
0 missing
Eig05_AEA.ed.numeric14 unique values
0 missing
ATS3enumeric18 unique values
0 missing
Eig05_AEA.ri.numeric16 unique values
0 missing
ATS3inumeric18 unique values
0 missing
Eig05_EAnumeric16 unique values
0 missing
ATS3mnumeric19 unique values
0 missing
Eig05_EA.bo.numeric16 unique values
0 missing
ATS3pnumeric19 unique values
0 missing
Eig05_EA.dm.numeric6 unique values
0 missing
ATS3snumeric19 unique values
0 missing
Eig05_EA.ed.numeric16 unique values
0 missing
ATS3vnumeric19 unique values
0 missing
Eig05_EA.ri.numeric17 unique values
0 missing
ATS4enumeric19 unique values
0 missing
Eig06_AEA.bo.numeric16 unique values
0 missing
ATS4inumeric18 unique values
0 missing
Eig06_AEA.dm.numeric18 unique values
0 missing
ATS4mnumeric17 unique values
0 missing
Eig06_AEA.ed.numeric14 unique values
0 missing
ATS4pnumeric18 unique values
0 missing
Eig06_AEA.ri.numeric17 unique values
0 missing
ATS4snumeric18 unique values
0 missing
Eig06_EAnumeric16 unique values
0 missing
ATS4vnumeric19 unique values
0 missing
Eig06_EA.bo.numeric15 unique values
0 missing
ATS5enumeric19 unique values
0 missing
Eig06_EA.dm.numeric5 unique values
0 missing
ATS5inumeric19 unique values
0 missing
Eig06_EA.ed.numeric16 unique values
0 missing
ATS5mnumeric19 unique values
0 missing
Eig06_EA.ri.numeric19 unique values
0 missing
ATS5pnumeric18 unique values
0 missing
Eig07_AEA.bo.numeric16 unique values
0 missing
ATS5snumeric19 unique values
0 missing
Eig07_AEA.dm.numeric19 unique values
0 missing
ATS5vnumeric18 unique values
0 missing
Eig07_AEA.ed.numeric16 unique values
0 missing
ATS6enumeric19 unique values
0 missing
Eig07_AEA.ri.numeric18 unique values
0 missing
ATS6inumeric18 unique values
0 missing
Eig07_EAnumeric15 unique values
0 missing
ATS6mnumeric19 unique values
0 missing
Eig07_EA.bo.numeric15 unique values
0 missing
ATS6pnumeric19 unique values
0 missing
Eig07_EA.dm.numeric5 unique values
0 missing
ATS6snumeric18 unique values
0 missing
Eig07_EA.ed.numeric15 unique values
0 missing
ATS6vnumeric18 unique values
0 missing
Eig07_EA.ri.numeric17 unique values
0 missing
ATS7enumeric19 unique values
0 missing
Eig08_AEA.bo.numeric16 unique values
0 missing
ATS7inumeric19 unique values
0 missing
Eig08_AEA.dm.numeric18 unique values
0 missing
ATS7mnumeric19 unique values
0 missing
Eig08_AEA.ed.numeric15 unique values
0 missing
ATS7pnumeric19 unique values
0 missing
Eig08_AEA.ri.numeric19 unique values
0 missing
ATS7snumeric19 unique values
0 missing
Eig08_EAnumeric16 unique values
0 missing
ATS7vnumeric19 unique values
0 missing
Eig08_EA.bo.numeric15 unique values
0 missing
ATS8enumeric18 unique values
0 missing
Eig08_EA.dm.numeric2 unique values
0 missing
ATS8inumeric19 unique values
0 missing
Eig08_EA.ed.numeric16 unique values
0 missing
ATS8mnumeric19 unique values
0 missing
Eig08_EA.ri.numeric17 unique values
0 missing
ATS8pnumeric19 unique values
0 missing
Eig09_AEA.bo.numeric16 unique values
0 missing
ATS8snumeric18 unique values
0 missing
Eig09_AEA.dm.numeric19 unique values
0 missing
ATS8vnumeric19 unique values
0 missing
Eig09_AEA.ed.numeric16 unique values
0 missing
ATSC1enumeric18 unique values
0 missing
Eig09_AEA.ri.numeric18 unique values
0 missing
ATSC1inumeric18 unique values
0 missing
Eig09_EAnumeric15 unique values
0 missing
ATSC1mnumeric18 unique values
0 missing
Eig09_EA.bo.numeric15 unique values
0 missing
ATSC1pnumeric18 unique values
0 missing
Eig09_EA.dm.numeric2 unique values
0 missing
ATSC1snumeric19 unique values
0 missing
Eig09_EA.ed.numeric16 unique values
0 missing
ATSC1vnumeric18 unique values
0 missing
Eig09_EA.ri.numeric18 unique values
0 missing
ATSC2enumeric17 unique values
0 missing
Eig10_AEA.bo.numeric15 unique values
0 missing
ATSC2inumeric18 unique values
0 missing
Eig10_AEA.dm.numeric18 unique values
0 missing
ATSC2mnumeric18 unique values
0 missing
Eig10_AEA.ed.numeric16 unique values
0 missing
ATSC2pnumeric18 unique values
0 missing
Eig10_AEA.ri.numeric19 unique values
0 missing
ATSC2snumeric19 unique values
0 missing
Eig10_EAnumeric16 unique values
0 missing
ATSC2vnumeric18 unique values
0 missing
Eig10_EA.bo.numeric16 unique values
0 missing
ATSC3enumeric19 unique values
0 missing
Eig10_EA.dm.numeric2 unique values
0 missing
ATSC3inumeric19 unique values
0 missing
Eig10_EA.ed.numeric16 unique values
0 missing
ATSC3mnumeric19 unique values
0 missing
Eig10_EA.ri.numeric19 unique values
0 missing
ATSC3pnumeric19 unique values
0 missing
ATSC3snumeric19 unique values
0 missing
ATSC3vnumeric19 unique values
0 missing
ATSC4enumeric19 unique values
0 missing
ATSC4inumeric19 unique values
0 missing
ATSC4mnumeric19 unique values
0 missing
ATSC4pnumeric19 unique values
0 missing
ATSC4snumeric19 unique values
0 missing
ATSC4vnumeric19 unique values
0 missing
ATSC5enumeric19 unique values
0 missing
ATSC5inumeric19 unique values
0 missing
ATSC5mnumeric19 unique values
0 missing
ATSC5pnumeric19 unique values
0 missing
ATSC5snumeric19 unique values
0 missing
ATSC5vnumeric19 unique values
0 missing
ATSC6enumeric18 unique values
0 missing
ATSC6inumeric19 unique values
0 missing
ATSC6mnumeric19 unique values
0 missing
ATSC6pnumeric19 unique values
0 missing
ATSC6snumeric19 unique values
0 missing
ATSC6vnumeric18 unique values
0 missing
ATSC7enumeric19 unique values
0 missing
ATSC7inumeric19 unique values
0 missing
ATSC7mnumeric19 unique values
0 missing
ATSC7pnumeric19 unique values
0 missing
ATSC7snumeric19 unique values
0 missing
ATSC7vnumeric19 unique values
0 missing
ATSC8enumeric19 unique values
0 missing
ATSC8inumeric19 unique values
0 missing
ATSC8mnumeric19 unique values
0 missing
ATSC8pnumeric19 unique values
0 missing
ATSC8snumeric19 unique values
0 missing
ATSC8vnumeric19 unique values
0 missing
BACnumeric10 unique values
0 missing
BBInumeric15 unique values
0 missing
BIC0numeric14 unique values
0 missing
BIC1numeric15 unique values
0 missing
BIC2numeric17 unique values
0 missing
BIC3numeric19 unique values
0 missing
BIC4numeric17 unique values
0 missing
BIC5numeric18 unique values
0 missing
BIDnumeric13 unique values
0 missing
BLInumeric16 unique values
0 missing
BLTA96numeric18 unique values
0 missing
BLTD48numeric18 unique values
0 missing
BLTF96numeric18 unique values
0 missing
C.numeric15 unique values
0 missing
C.001numeric3 unique values
0 missing
C.002numeric3 unique values
0 missing
C.005numeric4 unique values
0 missing
C.006numeric3 unique values
0 missing
C.008numeric2 unique values
0 missing
C.009numeric2 unique values
0 missing
C.024numeric8 unique values
0 missing
C.025numeric6 unique values
0 missing
C.026numeric4 unique values
0 missing
C.028numeric3 unique values
0 missing
C.033numeric3 unique values
0 missing
C.040numeric4 unique values
0 missing
CATS2D_01_AAnumeric3 unique values
0 missing
CATS2D_01_APnumeric2 unique values
0 missing
CATS2D_01_LLnumeric9 unique values
0 missing
CATS2D_01_PNnumeric2 unique values
0 missing
CATS2D_02_AAnumeric4 unique values
0 missing
CATS2D_02_ALnumeric9 unique values
0 missing
CATS2D_02_ANnumeric2 unique values
0 missing
CATS2D_02_DAnumeric4 unique values
0 missing
CATS2D_02_DLnumeric4 unique values
0 missing
CATS2D_02_LLnumeric6 unique values
0 missing
CATS2D_03_AAnumeric4 unique values
0 missing
CATS2D_03_ALnumeric8 unique values
0 missing
CATS2D_03_DAnumeric5 unique values
0 missing
CATS2D_03_DDnumeric5 unique values
0 missing
CATS2D_03_DLnumeric3 unique values
0 missing
CATS2D_03_LLnumeric9 unique values
0 missing
CATS2D_03_PLnumeric2 unique values
0 missing
CATS2D_04_AAnumeric4 unique values
0 missing
CATS2D_04_ALnumeric11 unique values
0 missing
CATS2D_04_DAnumeric6 unique values
0 missing
CATS2D_04_DDnumeric3 unique values
0 missing
CATS2D_04_DLnumeric5 unique values
0 missing
CATS2D_04_LLnumeric7 unique values
0 missing
CATS2D_04_NLnumeric2 unique values
0 missing
CATS2D_05_AAnumeric6 unique values
0 missing
CATS2D_05_ALnumeric11 unique values
0 missing
CATS2D_05_APnumeric2 unique values
0 missing
CATS2D_05_DAnumeric8 unique values
0 missing
CATS2D_05_DDnumeric3 unique values
0 missing
CATS2D_05_DLnumeric8 unique values
0 missing
CATS2D_05_LLnumeric7 unique values
0 missing
CATS2D_06_AAnumeric9 unique values
0 missing
CATS2D_06_ALnumeric10 unique values
0 missing
CATS2D_06_ANnumeric2 unique values
0 missing
CATS2D_06_DAnumeric6 unique values
0 missing
CATS2D_06_DDnumeric3 unique values
0 missing
CATS2D_06_DLnumeric7 unique values
0 missing
CATS2D_06_LLnumeric5 unique values
0 missing
CATS2D_07_AAnumeric6 unique values
0 missing
CATS2D_07_ALnumeric8 unique values
0 missing
CATS2D_07_APnumeric2 unique values
0 missing
CATS2D_07_DAnumeric7 unique values
0 missing
CATS2D_07_DDnumeric4 unique values
0 missing
CATS2D_07_DLnumeric8 unique values
0 missing
CATS2D_07_LLnumeric7 unique values
0 missing
CATS2D_08_AAnumeric5 unique values
0 missing
CATS2D_08_ANnumeric2 unique values
0 missing
CATS2D_08_APnumeric2 unique values
0 missing
CATS2D_08_DAnumeric5 unique values
0 missing
CATS2D_08_DDnumeric5 unique values
0 missing
CATS2D_08_DLnumeric10 unique values
0 missing
CATS2D_08_DPnumeric2 unique values
0 missing
CATS2D_08_LLnumeric6 unique values
0 missing
CATS2D_09_AAnumeric6 unique values
0 missing
CATS2D_09_ALnumeric9 unique values
0 missing
CATS2D_09_ANnumeric2 unique values
0 missing
CATS2D_09_DAnumeric8 unique values
0 missing
CATS2D_09_DDnumeric3 unique values
0 missing
CATS2D_09_DLnumeric11 unique values
0 missing
CATS2D_09_DNnumeric2 unique values
0 missing
CATS2D_09_DPnumeric2 unique values
0 missing
CATS2D_09_LLnumeric5 unique values
0 missing
CENTnumeric16 unique values
0 missing
Chi0_AEA.bo.numeric16 unique values
0 missing
Chi0_AEA.dm.numeric16 unique values
0 missing
Chi0_AEA.ed.numeric16 unique values
0 missing
Chi0_AEA.ri.numeric16 unique values
0 missing
Chi0_EAnumeric16 unique values
0 missing
Chi0_EA.bo.numeric16 unique values
0 missing
Chi0_EA.dm.numeric16 unique values
0 missing
Chi0_EA.ed.numeric16 unique values
0 missing
Chi0_EA.ri.numeric19 unique values
0 missing
Chi1_AEA.bo.numeric15 unique values
0 missing
Chi1_AEA.dm.numeric15 unique values
0 missing
Chi1_AEA.ed.numeric15 unique values
0 missing
Chi1_AEA.ri.numeric15 unique values
0 missing
Chi1_EAnumeric15 unique values
0 missing
Chi1_EA.bo.numeric16 unique values
0 missing
Chi1_EA.dm.numeric16 unique values
0 missing
Chi1_EA.ed.numeric16 unique values
0 missing
Chi1_EA.ri.numeric18 unique values
0 missing
CIC0numeric18 unique values
0 missing
CIC1numeric17 unique values
0 missing
CIC2numeric19 unique values
0 missing
CIC3numeric19 unique values
0 missing
CIC4numeric19 unique values
0 missing
CIC5numeric19 unique values
0 missing
CIDnumeric14 unique values
0 missing
cRo5numeric2 unique values
0 missing
CSInumeric16 unique values
0 missing
DBInumeric14 unique values
0 missing
D.Dtr05numeric6 unique values
0 missing
D.Dtr06numeric16 unique values
0 missing
D.Dtr09numeric2 unique values
0 missing
D.Dtr10numeric6 unique values
0 missing
DECCnumeric16 unique values
0 missing
DELSnumeric19 unique values
0 missing
DLS_01numeric3 unique values
0 missing
DLS_02numeric3 unique values
0 missing
DLS_03numeric4 unique values
0 missing
DLS_04numeric3 unique values
0 missing
DLS_05numeric2 unique values
0 missing
DLS_06numeric4 unique values
0 missing
DLS_07numeric2 unique values
0 missing
DLS_consnumeric12 unique values
0 missing
Dznumeric17 unique values
0 missing
ECCnumeric16 unique values
0 missing
Eig01_AEA.bo.numeric14 unique values
0 missing
Eig01_AEA.dm.numeric9 unique values
0 missing
Eig01_AEA.ed.numeric12 unique values
0 missing
Eig01_AEA.ri.numeric16 unique values
0 missing
Eig01_EAnumeric12 unique values
0 missing
Eig01_EA.bo.numeric13 unique values
0 missing
Eig01_EA.dm.numeric6 unique values
0 missing

62 properties

19
Number of instances (rows) of the dataset.
340
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.
339
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.
17.89
Number of attributes divided by the number of instances.
Average number of distinct values among the attributes of the nominal type.
2.1
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.
0.23
Mean skewness among attributes of the numeric type.
4.02
Second quartile (Median) of means among attributes of the numeric type.
Percentage of instances belonging to the most frequent class.
16.35
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.
0.1
Second quartile (Median) of skewness among attributes of the numeric type.
Maximum entropy among attributes.
-2.08
Minimum kurtosis among attributes of the numeric type.
0
Percentage of binary attributes.
0.47
Second quartile (Median) of standard deviation of attributes of the numeric type.
19
Maximum kurtosis among attributes of the numeric type.
-0.91
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
4638.89
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.
4.94
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.
99.71
Percentage of numeric attributes.
6.85
Third quartile of means among attributes of the numeric type.
The maximum number of distinct values among attributes of the nominal type.
-4.36
Minimum skewness among attributes of the numeric type.
0.29
Percentage of nominal attributes.
Third quartile of mutual information between the nominal attributes and the target attribute.
4.36
Maximum skewness among attributes of the numeric type.
0.02
Minimum standard deviation of attributes of the numeric type.
First quartile of entropy among attributes.
1.21
Third quartile of skewness among attributes of the numeric type.
2875.01
Maximum standard deviation of attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
0.49
First quartile of kurtosis among attributes of the numeric type.
2.97
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.
1.87
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
3.53
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.
35.52
Mean of means among attributes of the numeric type.
-0.91
First quartile of skewness among attributes of the numeric type.
0.14
Average class difference between consecutive instances.
Average mutual information between the nominal attributes and the target attribute.
0.24
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
Define a new task