Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5601

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5601

deactivated ARFF Publicly available Visibility: public Uploaded 16-07-2016 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: CHEMBL5601 (TID: 100143), and it has 15 rows and 241 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.

243 features

pXC50 (target)numeric14 unique values
0 missing
molecule_id (row identifier)nominal15 unique values
0 missing
AACnumeric5 unique values
0 missing
AECCnumeric5 unique values
0 missing
ALOGPnumeric5 unique values
0 missing
ALOGP2numeric5 unique values
0 missing
AMRnumeric5 unique values
0 missing
AMWnumeric5 unique values
0 missing
ATS1enumeric5 unique values
0 missing
ATS1inumeric5 unique values
0 missing
ATS1mnumeric5 unique values
0 missing
ATS1pnumeric5 unique values
0 missing
ATS1snumeric5 unique values
0 missing
ATS1vnumeric5 unique values
0 missing
ATS2enumeric4 unique values
0 missing
ATS2inumeric5 unique values
0 missing
ATS2mnumeric5 unique values
0 missing
ATS2pnumeric5 unique values
0 missing
ATS2snumeric5 unique values
0 missing
ATS2vnumeric5 unique values
0 missing
ATS3enumeric5 unique values
0 missing
ATS3inumeric5 unique values
0 missing
ATS3mnumeric5 unique values
0 missing
ATS3pnumeric5 unique values
0 missing
ATS3snumeric5 unique values
0 missing
ATS3vnumeric5 unique values
0 missing
ATS4enumeric5 unique values
0 missing
ATS4inumeric5 unique values
0 missing
ATS4mnumeric5 unique values
0 missing
ATS4pnumeric5 unique values
0 missing
ATS4snumeric5 unique values
0 missing
ATS4vnumeric5 unique values
0 missing
ATS5enumeric5 unique values
0 missing
ATS5inumeric5 unique values
0 missing
ATS5mnumeric5 unique values
0 missing
ATS5pnumeric5 unique values
0 missing
ATS5snumeric5 unique values
0 missing
ATS5vnumeric5 unique values
0 missing
ATS6enumeric5 unique values
0 missing
ATS6inumeric5 unique values
0 missing
ATS6mnumeric5 unique values
0 missing
ATS6pnumeric5 unique values
0 missing
ATS6snumeric5 unique values
0 missing
ATS6vnumeric5 unique values
0 missing
ATS7enumeric5 unique values
0 missing
ATS7inumeric5 unique values
0 missing
ATS7mnumeric5 unique values
0 missing
ATS7pnumeric5 unique values
0 missing
ATS7snumeric5 unique values
0 missing
ATS7vnumeric5 unique values
0 missing
ATS8enumeric5 unique values
0 missing
ATS8inumeric5 unique values
0 missing
ATS8mnumeric5 unique values
0 missing
ATS8pnumeric5 unique values
0 missing
ATS8snumeric5 unique values
0 missing
ATS8vnumeric5 unique values
0 missing
ATSC1enumeric4 unique values
0 missing
ATSC1inumeric5 unique values
0 missing
ATSC1mnumeric5 unique values
0 missing
ATSC1pnumeric5 unique values
0 missing
ATSC1snumeric5 unique values
0 missing
ATSC1vnumeric5 unique values
0 missing
ATSC2enumeric5 unique values
0 missing
ATSC2inumeric5 unique values
0 missing
ATSC2mnumeric5 unique values
0 missing
ATSC2pnumeric5 unique values
0 missing
ATSC2snumeric5 unique values
0 missing
ATSC2vnumeric5 unique values
0 missing
ATSC3enumeric5 unique values
0 missing
ATSC3inumeric5 unique values
0 missing
ATSC3mnumeric5 unique values
0 missing
ATSC3pnumeric5 unique values
0 missing
ATSC3snumeric5 unique values
0 missing
ATSC3vnumeric5 unique values
0 missing
ATSC4enumeric5 unique values
0 missing
ATSC4inumeric5 unique values
0 missing
ATSC4mnumeric5 unique values
0 missing
ATSC4pnumeric5 unique values
0 missing
ATSC4snumeric5 unique values
0 missing
ATSC4vnumeric5 unique values
0 missing
ATSC5enumeric5 unique values
0 missing
ATSC5inumeric5 unique values
0 missing
ATSC5mnumeric5 unique values
0 missing
ATSC5pnumeric5 unique values
0 missing
ATSC5snumeric5 unique values
0 missing
ATSC5vnumeric5 unique values
0 missing
ATSC6enumeric4 unique values
0 missing
ATSC6inumeric5 unique values
0 missing
ATSC6mnumeric5 unique values
0 missing
ATSC6pnumeric5 unique values
0 missing
ATSC6snumeric5 unique values
0 missing
ATSC6vnumeric5 unique values
0 missing
ATSC7enumeric5 unique values
0 missing
ATSC7inumeric5 unique values
0 missing
ATSC7mnumeric5 unique values
0 missing
ATSC7pnumeric5 unique values
0 missing
ATSC7snumeric5 unique values
0 missing
ATSC7vnumeric5 unique values
0 missing
ATSC8enumeric5 unique values
0 missing
ATSC8inumeric5 unique values
0 missing
ATSC8mnumeric5 unique values
0 missing
ATSC8pnumeric5 unique values
0 missing
ATSC8snumeric5 unique values
0 missing
ATSC8vnumeric5 unique values
0 missing
BACnumeric5 unique values
0 missing
BBInumeric4 unique values
0 missing
BIC0numeric5 unique values
0 missing
BIC1numeric5 unique values
0 missing
BIC2numeric5 unique values
0 missing
BIC3numeric5 unique values
0 missing
BIC4numeric5 unique values
0 missing
BIC5numeric5 unique values
0 missing
BIDnumeric5 unique values
0 missing
BLInumeric5 unique values
0 missing
BLTA96numeric5 unique values
0 missing
BLTD48numeric5 unique values
0 missing
BLTF96numeric5 unique values
0 missing
C.numeric5 unique values
0 missing
C.001numeric2 unique values
0 missing
C.002numeric3 unique values
0 missing
C.006numeric3 unique values
0 missing
C.008numeric2 unique values
0 missing
C.011numeric2 unique values
0 missing
C.016numeric2 unique values
0 missing
C.017numeric2 unique values
0 missing
CATS2D_01_LLnumeric3 unique values
0 missing
CATS2D_02_ALnumeric2 unique values
0 missing
CATS2D_02_DLnumeric3 unique values
0 missing
CATS2D_02_LLnumeric3 unique values
0 missing
CATS2D_03_ALnumeric3 unique values
0 missing
CATS2D_03_DAnumeric3 unique values
0 missing
CATS2D_03_DDnumeric2 unique values
0 missing
CATS2D_03_DLnumeric4 unique values
0 missing
CATS2D_03_LLnumeric3 unique values
0 missing
CATS2D_04_ALnumeric2 unique values
0 missing
CATS2D_04_DLnumeric2 unique values
0 missing
CATS2D_04_LLnumeric3 unique values
0 missing
CATS2D_05_ALnumeric2 unique values
0 missing
CATS2D_05_DDnumeric2 unique values
0 missing
CATS2D_05_DLnumeric3 unique values
0 missing
CATS2D_05_LLnumeric4 unique values
0 missing
CATS2D_06_ALnumeric2 unique values
0 missing
CATS2D_06_DDnumeric2 unique values
0 missing
CATS2D_06_DLnumeric3 unique values
0 missing
CATS2D_06_LLnumeric4 unique values
0 missing
CATS2D_07_ALnumeric2 unique values
0 missing
CATS2D_07_DLnumeric2 unique values
0 missing
CATS2D_07_LLnumeric3 unique values
0 missing
CATS2D_08_ALnumeric2 unique values
0 missing
CATS2D_08_DLnumeric3 unique values
0 missing
CATS2D_08_LLnumeric4 unique values
0 missing
CATS2D_09_ALnumeric2 unique values
0 missing
CATS2D_09_DLnumeric4 unique values
0 missing
CATS2D_09_LLnumeric4 unique values
0 missing
CENTnumeric5 unique values
0 missing
Chi0_AEA.bo.numeric5 unique values
0 missing
Chi0_AEA.dm.numeric5 unique values
0 missing
Chi0_AEA.ed.numeric5 unique values
0 missing
Chi0_AEA.ri.numeric5 unique values
0 missing
Chi0_EAnumeric5 unique values
0 missing
Chi0_EA.bo.numeric5 unique values
0 missing
Chi0_EA.dm.numeric4 unique values
0 missing
Chi0_EA.ed.numeric5 unique values
0 missing
Chi0_EA.ri.numeric5 unique values
0 missing
Chi1_AEA.bo.numeric5 unique values
0 missing
Chi1_AEA.dm.numeric5 unique values
0 missing
Chi1_AEA.ed.numeric5 unique values
0 missing
Chi1_AEA.ri.numeric5 unique values
0 missing
Chi1_EAnumeric5 unique values
0 missing
Chi1_EA.bo.numeric5 unique values
0 missing
Chi1_EA.dm.numeric5 unique values
0 missing
Chi1_EA.ed.numeric5 unique values
0 missing
Chi1_EA.ri.numeric5 unique values
0 missing
CIC0numeric5 unique values
0 missing
CIC1numeric5 unique values
0 missing
CIC2numeric5 unique values
0 missing
CIC3numeric5 unique values
0 missing
CIC4numeric5 unique values
0 missing
CIC5numeric5 unique values
0 missing
CIDnumeric5 unique values
0 missing
cRo5numeric2 unique values
0 missing
CSInumeric5 unique values
0 missing
DBInumeric5 unique values
0 missing
D.Dtr05numeric5 unique values
0 missing
D.Dtr06numeric5 unique values
0 missing
D.Dtr09numeric5 unique values
0 missing
DECCnumeric5 unique values
0 missing
DELSnumeric5 unique values
0 missing
DLS_01numeric2 unique values
0 missing
DLS_02numeric2 unique values
0 missing
DLS_03numeric3 unique values
0 missing
DLS_04numeric2 unique values
0 missing
DLS_06numeric2 unique values
0 missing
DLS_07numeric2 unique values
0 missing
DLS_consnumeric3 unique values
0 missing
Dznumeric5 unique values
0 missing
ECCnumeric5 unique values
0 missing
Eig01_AEA.dm.numeric3 unique values
0 missing
Eig02_AEA.bo.numeric3 unique values
0 missing
Eig02_AEA.dm.numeric3 unique values
0 missing
Eig02_AEA.ed.numeric4 unique values
0 missing
Eig02_AEA.ri.numeric4 unique values
0 missing
Eig02_EAnumeric3 unique values
0 missing
Eig02_EA.bo.numeric5 unique values
0 missing
Eig02_EA.dm.numeric3 unique values
0 missing
Eig02_EA.ed.numeric3 unique values
0 missing
Eig02_EA.ri.numeric4 unique values
0 missing
Eig03_AEA.bo.numeric3 unique values
0 missing
Eig03_AEA.dm.numeric4 unique values
0 missing
Eig03_AEA.ed.numeric3 unique values
0 missing
Eig03_AEA.ri.numeric3 unique values
0 missing
Eig03_EAnumeric3 unique values
0 missing
Eig03_EA.bo.numeric4 unique values
0 missing
Eig03_EA.dm.numeric2 unique values
0 missing
Eig03_EA.ed.numeric3 unique values
0 missing
Eig03_EA.ri.numeric3 unique values
0 missing
Eig04_AEA.bo.numeric4 unique values
0 missing
Eig04_AEA.dm.numeric2 unique values
0 missing
Eig04_AEA.ed.numeric2 unique values
0 missing
Eig04_AEA.ri.numeric5 unique values
0 missing
Eig04_EAnumeric4 unique values
0 missing
Eig04_EA.bo.numeric4 unique values
0 missing
Eig04_EA.dm.numeric2 unique values
0 missing
Eig04_EA.ed.numeric3 unique values
0 missing
Eig04_EA.ri.numeric4 unique values
0 missing
Eig05_AEA.bo.numeric4 unique values
0 missing
Eig05_AEA.dm.numeric5 unique values
0 missing
Eig05_AEA.ed.numeric3 unique values
0 missing
Eig05_AEA.ri.numeric5 unique values
0 missing
Eig05_EAnumeric5 unique values
0 missing
Eig05_EA.bo.numeric4 unique values
0 missing
Eig05_EA.dm.numeric3 unique values
0 missing
Eig05_EA.ed.numeric5 unique values
0 missing
Eig05_EA.ri.numeric5 unique values
0 missing
Eig06_AEA.bo.numeric5 unique values
0 missing
Eig06_AEA.dm.numeric5 unique values
0 missing
Eig06_AEA.ed.numeric3 unique values
0 missing
Eig06_AEA.ri.numeric5 unique values
0 missing
Eig06_EAnumeric5 unique values
0 missing
Eig06_EA.bo.numeric4 unique values
0 missing
Eig06_EA.dm.numeric2 unique values
0 missing
Eig06_EA.ed.numeric5 unique values
0 missing
Eig06_EA.ri.numeric5 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
15
Number of instances (rows) of the dataset.
NumberOfFeatures
243
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
242
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
PercentageOfNumericFeatures
99.59
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
17.23
Third quartile of means 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.
PercentageOfSymbolicFeatures
0.41
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-1.51
Minimum skewness among attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
0.98
Third quartile of skewness among attributes of the numeric type.
MaxSkewnessOfNumericAtts
1.67
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0
Minimum standard deviation of attributes of the numeric type.
Quartile1KurtosisOfNumericAtts
-1.3
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
1.04
Third quartile of standard deviation of attributes of the numeric type.
MaxStdDevOfNumericAtts
319.3
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
MinorityClassSize
Number of instances belonging to the least frequent class.
Quartile1MeansOfNumericAtts
2.38
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.
MeanAttributeEntropy
Average entropy of the attributes.
NumberOfBinaryFeatures
0
Number of binary attributes.
Quartile1MutualInformation
First quartile of mutual information between the nominal attributes and the target attribute.
MeanKurtosisOfNumericAtts
-0.94
Mean kurtosis among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.01
First quartile of skewness among attributes of the numeric type.
MeanMeansOfNumericAtts
28.62
Mean of means among attributes of the numeric type.
Quartile1StdDevOfNumericAtts
0.04
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.18
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile2AttributeEntropy
Second quartile (Median) of entropy among attributes.
ClassEntropy
Entropy of the target attribute values.
MeanNoiseToSignalRatio
An estimate of the amount of irrelevant information in the attributes regarding the class. Equals (MeanAttributeEntropy - MeanMutualInformation) divided by MeanMutualInformation.
Quartile2KurtosisOfNumericAtts
-0.9
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
16.2
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2MeansOfNumericAtts
4.62
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.
MeanSkewnessOfNumericAtts
0.38
Mean skewness among 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.
MeanStdDevOfNumericAtts
3.1
Mean standard deviation of attributes of the numeric type.
Quartile2SkewnessOfNumericAtts
0.41
Second quartile (Median) of skewness among attributes of the numeric type.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinAttributeEntropy
Minimal entropy among attributes.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.14
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-2.31
Minimum kurtosis among attributes of the numeric type.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
MaxKurtosisOfNumericAtts
1.96
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-4.98
Minimum of means among attributes of the numeric type.
PercentageOfMissingValues
0
Percentage of missing values.
Quartile3KurtosisOfNumericAtts
-0.67
Third quartile of kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
2146.8
Maximum of means among attributes of the numeric type.
MinMutualInformation
Minimal mutual information between the nominal attributes and the target attribute.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5601
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5601
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5601
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5601
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5601
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5601
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5601
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5601
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5601
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5601
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5601
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5601
0 runs - estimation_procedure: 50 times Clustering
Define a new task