Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4886

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4886

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: CHEMBL4886 (TID: 10115), and it has 44 rows and 283 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.

285 features

pXC50 (target)numeric36 unique values
0 missing
molecule_id (row identifier)nominal44 unique values
0 missing
Eig04_EAnumeric22 unique values
0 missing
ATSC1snumeric42 unique values
0 missing
Eig04_EA.bo.numeric22 unique values
0 missing
Minumeric18 unique values
0 missing
Eig04_EA.ed.numeric24 unique values
0 missing
AACnumeric26 unique values
0 missing
Eig04_EA.ri.numeric27 unique values
0 missing
AECCnumeric32 unique values
0 missing
Eig05_AEA.bo.numeric34 unique values
0 missing
ALOGPnumeric41 unique values
0 missing
Eig05_AEA.dm.numeric30 unique values
0 missing
ALOGP2numeric41 unique values
0 missing
Eig05_AEA.ed.numeric29 unique values
0 missing
AMRnumeric41 unique values
0 missing
Eig05_AEA.ri.numeric35 unique values
0 missing
AMWnumeric28 unique values
0 missing
Eig05_EAnumeric27 unique values
0 missing
ARRnumeric15 unique values
0 missing
Eig05_EA.bo.numeric35 unique values
0 missing
ATS1enumeric28 unique values
0 missing
Eig05_EA.ed.numeric31 unique values
0 missing
ATS1inumeric26 unique values
0 missing
Eig05_EA.ri.numeric35 unique values
0 missing
ATS1mnumeric28 unique values
0 missing
Eig06_AEA.bo.numeric31 unique values
0 missing
ATS1pnumeric28 unique values
0 missing
Eig06_AEA.dm.numeric36 unique values
0 missing
ATS1snumeric42 unique values
0 missing
Eig06_AEA.ed.numeric28 unique values
0 missing
ATS1vnumeric28 unique values
0 missing
Eig06_AEA.ri.numeric35 unique values
0 missing
ATS2enumeric40 unique values
0 missing
Eig06_EAnumeric30 unique values
0 missing
ATS2inumeric35 unique values
0 missing
Eig06_EA.bo.numeric33 unique values
0 missing
ATS2mnumeric41 unique values
0 missing
Eig06_EA.ed.numeric35 unique values
0 missing
ATS2pnumeric41 unique values
0 missing
Eig06_EA.ri.numeric35 unique values
0 missing
ATS2snumeric42 unique values
0 missing
Eig07_AEA.bo.numeric29 unique values
0 missing
ATS2vnumeric41 unique values
0 missing
Eig07_AEA.dm.numeric33 unique values
0 missing
ATS3enumeric41 unique values
0 missing
Eig07_AEA.ed.numeric26 unique values
0 missing
ATS3inumeric41 unique values
0 missing
Eig07_AEA.ri.numeric34 unique values
0 missing
ATS3mnumeric42 unique values
0 missing
Eig07_EAnumeric26 unique values
0 missing
ATS3pnumeric41 unique values
0 missing
Eig07_EA.bo.numeric30 unique values
0 missing
ATS3snumeric42 unique values
0 missing
Eig07_EA.dm.numeric2 unique values
0 missing
ATS3vnumeric42 unique values
0 missing
Eig07_EA.ed.numeric30 unique values
0 missing
ATS4enumeric42 unique values
0 missing
ATS4inumeric42 unique values
0 missing
ATS4mnumeric42 unique values
0 missing
ATS4pnumeric42 unique values
0 missing
ATS4snumeric42 unique values
0 missing
ATS4vnumeric42 unique values
0 missing
ATS5enumeric41 unique values
0 missing
ATS5inumeric42 unique values
0 missing
ATS5mnumeric42 unique values
0 missing
ATS5pnumeric41 unique values
0 missing
ATS5snumeric42 unique values
0 missing
ATS5vnumeric41 unique values
0 missing
ATS6enumeric41 unique values
0 missing
ATS6inumeric40 unique values
0 missing
ATS6mnumeric41 unique values
0 missing
ATS6pnumeric41 unique values
0 missing
ATS6snumeric40 unique values
0 missing
ATS6vnumeric41 unique values
0 missing
ATS7enumeric37 unique values
0 missing
ATS7inumeric37 unique values
0 missing
ATS7mnumeric36 unique values
0 missing
ATS7pnumeric37 unique values
0 missing
ATS7snumeric36 unique values
0 missing
ATS7vnumeric37 unique values
0 missing
ATS8enumeric27 unique values
0 missing
ATS8inumeric26 unique values
0 missing
ATS8mnumeric26 unique values
0 missing
ATS8pnumeric27 unique values
0 missing
ATS8snumeric27 unique values
0 missing
ATS8vnumeric26 unique values
0 missing
ATSC1enumeric24 unique values
0 missing
ATSC1inumeric26 unique values
0 missing
ATSC1mnumeric28 unique values
0 missing
ATSC1pnumeric28 unique values
0 missing
ATSC1vnumeric28 unique values
0 missing
ATSC2enumeric33 unique values
0 missing
ATSC2inumeric34 unique values
0 missing
ATSC2mnumeric41 unique values
0 missing
ATSC2pnumeric41 unique values
0 missing
ATSC2snumeric40 unique values
0 missing
ATSC2vnumeric40 unique values
0 missing
ATSC3enumeric36 unique values
0 missing
ATSC3inumeric41 unique values
0 missing
ATSC3mnumeric42 unique values
0 missing
ATSC3pnumeric41 unique values
0 missing
ATSC3snumeric42 unique values
0 missing
ATSC3vnumeric42 unique values
0 missing
ATSC4enumeric37 unique values
0 missing
ATSC4inumeric40 unique values
0 missing
ATSC4mnumeric42 unique values
0 missing
ATSC4pnumeric42 unique values
0 missing
ATSC4snumeric42 unique values
0 missing
ATSC4vnumeric42 unique values
0 missing
ATSC5enumeric37 unique values
0 missing
ATSC5inumeric42 unique values
0 missing
ATSC5mnumeric42 unique values
0 missing
ATSC5pnumeric42 unique values
0 missing
ATSC5snumeric42 unique values
0 missing
ATSC5vnumeric42 unique values
0 missing
ATSC6enumeric37 unique values
0 missing
ATSC6inumeric42 unique values
0 missing
ATSC6mnumeric42 unique values
0 missing
ATSC6pnumeric42 unique values
0 missing
ATSC6snumeric42 unique values
0 missing
ATSC6vnumeric41 unique values
0 missing
ATSC7enumeric38 unique values
0 missing
ATSC7inumeric41 unique values
0 missing
ATSC7mnumeric40 unique values
0 missing
ATSC7pnumeric39 unique values
0 missing
ATSC7snumeric41 unique values
0 missing
ATSC7vnumeric41 unique values
0 missing
ATSC8enumeric27 unique values
0 missing
ATSC8inumeric30 unique values
0 missing
ATSC8mnumeric32 unique values
0 missing
ATSC8pnumeric32 unique values
0 missing
ATSC8snumeric32 unique values
0 missing
ATSC8vnumeric32 unique values
0 missing
BACnumeric14 unique values
0 missing
BBInumeric12 unique values
0 missing
BIC0numeric26 unique values
0 missing
BIC1numeric36 unique values
0 missing
BIC2numeric40 unique values
0 missing
BIC3numeric35 unique values
0 missing
BIC4numeric31 unique values
0 missing
BIC5numeric32 unique values
0 missing
BIDnumeric32 unique values
0 missing
BLInumeric40 unique values
0 missing
BLTA96numeric32 unique values
0 missing
BLTD48numeric32 unique values
0 missing
BLTF96numeric31 unique values
0 missing
Br.091numeric2 unique values
0 missing
C.numeric20 unique values
0 missing
C.001numeric3 unique values
0 missing
C.002numeric8 unique values
0 missing
C.003numeric3 unique values
0 missing
C.004numeric2 unique values
0 missing
C.005numeric2 unique values
0 missing
C.006numeric2 unique values
0 missing
C.008numeric3 unique values
0 missing
C.024numeric6 unique values
0 missing
C.025numeric4 unique values
0 missing
C.026numeric4 unique values
0 missing
C.033numeric3 unique values
0 missing
C.034numeric2 unique values
0 missing
C.040numeric2 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_AAnumeric2 unique values
0 missing
CATS2D_01_DAnumeric2 unique values
0 missing
CATS2D_01_DDnumeric2 unique values
0 missing
CATS2D_01_LLnumeric13 unique values
0 missing
CATS2D_02_AAnumeric2 unique values
0 missing
CATS2D_02_ALnumeric4 unique values
0 missing
CATS2D_02_DAnumeric2 unique values
0 missing
CATS2D_02_DLnumeric6 unique values
0 missing
CATS2D_02_LLnumeric14 unique values
0 missing
CATS2D_02_PLnumeric2 unique values
0 missing
CATS2D_03_ALnumeric6 unique values
0 missing
CATS2D_03_APnumeric2 unique values
0 missing
CATS2D_03_DAnumeric2 unique values
0 missing
CATS2D_03_DDnumeric2 unique values
0 missing
CATS2D_03_DLnumeric5 unique values
0 missing
CATS2D_03_LLnumeric14 unique values
0 missing
CATS2D_03_PLnumeric2 unique values
0 missing
CATS2D_04_ALnumeric5 unique values
0 missing
CATS2D_04_DAnumeric2 unique values
0 missing
CATS2D_04_DDnumeric2 unique values
0 missing
CATS2D_04_DLnumeric5 unique values
0 missing
CATS2D_04_LLnumeric12 unique values
0 missing
CATS2D_04_PLnumeric2 unique values
0 missing
CATS2D_05_ALnumeric3 unique values
0 missing
CATS2D_05_DAnumeric2 unique values
0 missing
CATS2D_05_DDnumeric2 unique values
0 missing
CATS2D_05_DLnumeric4 unique values
0 missing
CATS2D_05_LLnumeric11 unique values
0 missing
CATS2D_05_PLnumeric2 unique values
0 missing
CATS2D_06_ALnumeric2 unique values
0 missing
CATS2D_06_DAnumeric3 unique values
0 missing
CATS2D_06_DLnumeric4 unique values
0 missing
CATS2D_06_LLnumeric9 unique values
0 missing
CATS2D_07_DAnumeric3 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_LLnumeric7 unique values
0 missing
CATS2D_08_DAnumeric2 unique values
0 missing
CATS2D_08_DLnumeric3 unique values
0 missing
CATS2D_08_LLnumeric6 unique values
0 missing
CATS2D_09_DLnumeric2 unique values
0 missing
CATS2D_09_LLnumeric5 unique values
0 missing
CENTnumeric33 unique values
0 missing
Chi0_AEA.bo.numeric36 unique values
0 missing
Chi0_AEA.dm.numeric36 unique values
0 missing
Chi0_AEA.ed.numeric36 unique values
0 missing
Chi0_AEA.ri.numeric36 unique values
0 missing
Chi0_EAnumeric36 unique values
0 missing
Chi0_EA.bo.numeric36 unique values
0 missing
Chi0_EA.dm.numeric19 unique values
0 missing
Chi0_EA.ed.numeric36 unique values
0 missing
Chi0_EA.ri.numeric42 unique values
0 missing
Chi1_AEA.bo.numeric36 unique values
0 missing
Chi1_AEA.dm.numeric36 unique values
0 missing
Chi1_AEA.ed.numeric36 unique values
0 missing
Chi1_AEA.ri.numeric36 unique values
0 missing
Chi1_EAnumeric36 unique values
0 missing
Chi1_EA.bo.numeric36 unique values
0 missing
Chi1_EA.dm.numeric17 unique values
0 missing
Chi1_EA.ed.numeric36 unique values
0 missing
Chi1_EA.ri.numeric42 unique values
0 missing
CIC0numeric26 unique values
0 missing
CIC1numeric38 unique values
0 missing
CIC2numeric40 unique values
0 missing
CIC3numeric41 unique values
0 missing
CIC4numeric33 unique values
0 missing
CIC5numeric33 unique values
0 missing
CIDnumeric33 unique values
0 missing
Cl.089numeric2 unique values
0 missing
CMC.80numeric2 unique values
0 missing
CSInumeric34 unique values
0 missing
DBInumeric18 unique values
0 missing
D.Dtr05numeric3 unique values
0 missing
D.Dtr06numeric36 unique values
0 missing
D.Dtr08numeric2 unique values
0 missing
D.Dtr09numeric2 unique values
0 missing
D.Dtr10numeric5 unique values
0 missing
DECCnumeric32 unique values
0 missing
DELSnumeric42 unique values
0 missing
Depressant.80numeric2 unique values
0 missing
DLS_01numeric2 unique values
0 missing
DLS_02numeric3 unique values
0 missing
DLS_03numeric2 unique values
0 missing
DLS_04numeric7 unique values
0 missing
DLS_05numeric3 unique values
0 missing
DLS_06numeric2 unique values
0 missing
DLS_consnumeric15 unique values
0 missing
Dznumeric22 unique values
0 missing
ECCnumeric28 unique values
0 missing
Eig01_AEA.bo.numeric25 unique values
0 missing
Eig01_AEA.dm.numeric33 unique values
0 missing
Eig01_AEA.ed.numeric28 unique values
0 missing
Eig01_AEA.ri.numeric36 unique values
0 missing
Eig01_EAnumeric28 unique values
0 missing
Eig01_EA.bo.numeric25 unique values
0 missing
Eig01_EA.dm.numeric8 unique values
0 missing
Eig01_EA.ed.numeric30 unique values
0 missing
Eig01_EA.ri.numeric34 unique values
0 missing
Eig02_AEA.bo.numeric32 unique values
0 missing
Eig02_AEA.dm.numeric36 unique values
0 missing
Eig02_AEA.ed.numeric30 unique values
0 missing
Eig02_AEA.ri.numeric39 unique values
0 missing
Eig02_EAnumeric35 unique values
0 missing
Eig02_EA.bo.numeric28 unique values
0 missing
Eig02_EA.dm.numeric6 unique values
0 missing
Eig02_EA.ed.numeric33 unique values
0 missing
Eig02_EA.ri.numeric41 unique values
0 missing
Eig03_AEA.bo.numeric24 unique values
0 missing
Eig03_AEA.dm.numeric37 unique values
0 missing
Eig03_AEA.ed.numeric31 unique values
0 missing
Eig03_AEA.ri.numeric27 unique values
0 missing
Eig03_EAnumeric25 unique values
0 missing
Eig03_EA.bo.numeric24 unique values
0 missing
Eig03_EA.ed.numeric31 unique values
0 missing
Eig03_EA.ri.numeric29 unique values
0 missing
Eig04_AEA.bo.numeric22 unique values
0 missing
Eig04_AEA.dm.numeric28 unique values
0 missing
Eig04_AEA.ed.numeric22 unique values
0 missing
Eig04_AEA.ri.numeric27 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
44
Number of instances (rows) of the dataset.
NumberOfFeatures
285
Number of attributes (columns) of the dataset.
NumberOfClasses
0
Number of distinct values of the target attribute (if it is nominal).
NumberOfMissingValues
0
Number of missing values in the dataset.
NumberOfInstancesWithMissingValues
0
Number of instances with at least one value missing.
NumberOfNumericFeatures
284
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
MeanAttributeEntropy
Average entropy of the attributes.
MinorityClassSize
Number of instances belonging to the least frequent class.
Quartile1MeansOfNumericAtts
0.36
First quartile of means among attributes of the numeric type.
StdvNominalAttDistinctValues
Standard deviation of the number of distinct values among attributes of the nominal type.
MeanKurtosisOfNumericAtts
6.43
Mean kurtosis among attributes of the numeric type.
NumberOfBinaryFeatures
0
Number of binary attributes.
Quartile1MutualInformation
First quartile of mutual information between the nominal attributes and the target attribute.
MeanMeansOfNumericAtts
4.08
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.06
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.26
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.11
Average class difference between consecutive instances.
MeanNoiseToSignalRatio
An estimate of the amount of irrelevant information in the attributes regarding the class. Equals (MeanAttributeEntropy - MeanMutualInformation) divided by MeanMutualInformation.
Quartile2AttributeEntropy
Second quartile (Median) of entropy among attributes.
ClassEntropy
Entropy of the target attribute values.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
1.08
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
6.48
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
1.22
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
1.85
Second quartile (Median) of means among attributes of the numeric type.
EquivalentNumberOfAtts
Number of attributes needed to optimally describe the class (under the assumption of independence among attributes). Equals ClassEntropy divided by MeanMutualInformation.
MeanStdDevOfNumericAtts
1.97
Mean standard deviation of attributes of the numeric type.
Quartile2MutualInformation
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MinAttributeEntropy
Minimal entropy among attributes.
Quartile2SkewnessOfNumericAtts
0.65
Second quartile (Median) of skewness among attributes of the numeric type.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinKurtosisOfNumericAtts
-1.74
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.61
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MaxKurtosisOfNumericAtts
44
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-3.62
Minimum of means among attributes of the numeric type.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
MaxMeansOfNumericAtts
128.59
Maximum of means among attributes of the numeric type.
MinMutualInformation
Minimal mutual information between the nominal attributes and the target attribute.
PercentageOfMissingValues
0
Percentage of missing values.
Quartile3KurtosisOfNumericAtts
5.41
Third quartile of kurtosis among attributes of the numeric type.
MaxMutualInformation
Maximum mutual information between the nominal attributes and the target attribute.
MinNominalAttDistinctValues
The minimal number of distinct values among attributes of the nominal type.
PercentageOfNumericFeatures
99.65
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
3.87
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-6.63
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.35
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
6.63
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.01
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
1.92
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
68.69
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.06
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
1.36
Third quartile of standard deviation of attributes of the numeric type.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4886
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4886
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4886
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4886
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4886
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4886
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4886
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4886
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4886
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4886
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4886
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4886
0 runs - estimation_procedure: 50 times Clustering
Define a new task