Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075298

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075298

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: CHEMBL1075298 (TID: 102849), and it has 23 rows and 296 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.

298 features

pXC50 (target)numeric16 unique values
0 missing
molecule_id (row identifier)nominal23 unique values
0 missing
CIC3numeric23 unique values
0 missing
SssNHnumeric22 unique values
0 missing
CIC4numeric18 unique values
0 missing
ATSC4snumeric23 unique values
0 missing
CIC5numeric19 unique values
0 missing
GATS7vnumeric19 unique values
0 missing
CIDnumeric14 unique values
0 missing
MATS8vnumeric20 unique values
0 missing
Cl.089numeric2 unique values
0 missing
AACnumeric14 unique values
0 missing
Cl.090numeric2 unique values
0 missing
AECCnumeric18 unique values
0 missing
CMC.50numeric2 unique values
0 missing
ALOGPnumeric16 unique values
0 missing
CMC.80numeric2 unique values
0 missing
ALOGP2numeric16 unique values
0 missing
cRo5numeric2 unique values
0 missing
AMRnumeric16 unique values
0 missing
CSInumeric18 unique values
0 missing
AMWnumeric15 unique values
0 missing
DBInumeric12 unique values
0 missing
ARRnumeric9 unique values
0 missing
D.Dtr05numeric3 unique values
0 missing
ATS1enumeric15 unique values
0 missing
D.Dtr06numeric19 unique values
0 missing
ATS1inumeric15 unique values
0 missing
D.Dtr10numeric17 unique values
0 missing
ATS1mnumeric15 unique values
0 missing
DECCnumeric17 unique values
0 missing
ATS1pnumeric15 unique values
0 missing
DELSnumeric22 unique values
0 missing
ATS1snumeric18 unique values
0 missing
DLS_01numeric4 unique values
0 missing
ATS1vnumeric15 unique values
0 missing
DLS_02numeric5 unique values
0 missing
ATS2enumeric16 unique values
0 missing
DLS_03numeric3 unique values
0 missing
ATS2inumeric16 unique values
0 missing
DLS_04numeric5 unique values
0 missing
ATS2mnumeric16 unique values
0 missing
DLS_05numeric2 unique values
0 missing
ATS2pnumeric16 unique values
0 missing
DLS_06numeric5 unique values
0 missing
ATS2snumeric21 unique values
0 missing
DLS_07numeric2 unique values
0 missing
ATS2vnumeric15 unique values
0 missing
DLS_consnumeric8 unique values
0 missing
ATS3enumeric18 unique values
0 missing
Dznumeric14 unique values
0 missing
ATS3inumeric17 unique values
0 missing
ECCnumeric18 unique values
0 missing
ATS3mnumeric16 unique values
0 missing
Eig01_AEA.bo.numeric3 unique values
0 missing
ATS3pnumeric19 unique values
0 missing
Eig01_AEA.dm.numeric4 unique values
0 missing
ATS3snumeric21 unique values
0 missing
Eig01_AEA.ed.numeric4 unique values
0 missing
ATS3vnumeric20 unique values
0 missing
Eig01_AEA.ri.numeric5 unique values
0 missing
ATS4enumeric20 unique values
0 missing
Eig01_EAnumeric5 unique values
0 missing
ATS4inumeric19 unique values
0 missing
Eig01_EA.bo.numeric3 unique values
0 missing
ATS4mnumeric23 unique values
0 missing
Eig01_EA.dm.numeric3 unique values
0 missing
ATS4pnumeric23 unique values
0 missing
Eig01_EA.ed.numeric5 unique values
0 missing
ATS4snumeric23 unique values
0 missing
Eig01_EA.ri.numeric5 unique values
0 missing
ATS4vnumeric23 unique values
0 missing
Eig02_AEA.bo.numeric7 unique values
0 missing
ATS5enumeric23 unique values
0 missing
Eig02_AEA.dm.numeric6 unique values
0 missing
ATS5inumeric22 unique values
0 missing
Eig02_AEA.ed.numeric6 unique values
0 missing
ATS5mnumeric21 unique values
0 missing
Eig02_AEA.ri.numeric6 unique values
0 missing
ATS5pnumeric21 unique values
0 missing
Eig02_EAnumeric7 unique values
0 missing
ATS5snumeric23 unique values
0 missing
Eig02_EA.bo.numeric6 unique values
0 missing
ATS5vnumeric22 unique values
0 missing
ATS6enumeric23 unique values
0 missing
ATS6inumeric22 unique values
0 missing
ATS6mnumeric21 unique values
0 missing
ATS6pnumeric23 unique values
0 missing
ATS6snumeric22 unique values
0 missing
ATS6vnumeric23 unique values
0 missing
ATS7enumeric22 unique values
0 missing
ATS7inumeric23 unique values
0 missing
ATS7mnumeric22 unique values
0 missing
ATS7pnumeric23 unique values
0 missing
ATS7snumeric20 unique values
0 missing
ATS7vnumeric23 unique values
0 missing
ATS8enumeric20 unique values
0 missing
ATS8inumeric20 unique values
0 missing
ATS8mnumeric21 unique values
0 missing
ATS8pnumeric20 unique values
0 missing
ATS8snumeric22 unique values
0 missing
ATS8vnumeric20 unique values
0 missing
ATSC1enumeric14 unique values
0 missing
ATSC1inumeric15 unique values
0 missing
ATSC1mnumeric15 unique values
0 missing
ATSC1pnumeric15 unique values
0 missing
ATSC1snumeric20 unique values
0 missing
ATSC1vnumeric15 unique values
0 missing
ATSC2enumeric14 unique values
0 missing
ATSC2inumeric16 unique values
0 missing
ATSC2mnumeric16 unique values
0 missing
ATSC2pnumeric16 unique values
0 missing
ATSC2snumeric22 unique values
0 missing
ATSC2vnumeric16 unique values
0 missing
ATSC3enumeric20 unique values
0 missing
ATSC3inumeric19 unique values
0 missing
ATSC3mnumeric20 unique values
0 missing
ATSC3pnumeric20 unique values
0 missing
ATSC3snumeric23 unique values
0 missing
ATSC3vnumeric20 unique values
0 missing
ATSC4enumeric22 unique values
0 missing
ATSC4inumeric21 unique values
0 missing
ATSC4mnumeric23 unique values
0 missing
ATSC4pnumeric23 unique values
0 missing
ATSC4vnumeric23 unique values
0 missing
ATSC5enumeric23 unique values
0 missing
ATSC5inumeric22 unique values
0 missing
ATSC5mnumeric23 unique values
0 missing
ATSC5pnumeric23 unique values
0 missing
ATSC5snumeric23 unique values
0 missing
ATSC5vnumeric22 unique values
0 missing
ATSC6enumeric23 unique values
0 missing
ATSC6inumeric22 unique values
0 missing
ATSC6mnumeric23 unique values
0 missing
ATSC6pnumeric23 unique values
0 missing
ATSC6snumeric23 unique values
0 missing
ATSC6vnumeric23 unique values
0 missing
ATSC7enumeric23 unique values
0 missing
ATSC7inumeric23 unique values
0 missing
ATSC7mnumeric23 unique values
0 missing
ATSC7pnumeric23 unique values
0 missing
ATSC7snumeric23 unique values
0 missing
ATSC7vnumeric23 unique values
0 missing
ATSC8enumeric21 unique values
0 missing
ATSC8inumeric21 unique values
0 missing
ATSC8mnumeric21 unique values
0 missing
ATSC8pnumeric21 unique values
0 missing
ATSC8snumeric22 unique values
0 missing
ATSC8vnumeric20 unique values
0 missing
BACnumeric11 unique values
0 missing
BBInumeric10 unique values
0 missing
BIC0numeric15 unique values
0 missing
BIC1numeric16 unique values
0 missing
BIC2numeric19 unique values
0 missing
BIC3numeric21 unique values
0 missing
BIC4numeric14 unique values
0 missing
BIC5numeric18 unique values
0 missing
BIDnumeric11 unique values
0 missing
BLInumeric17 unique values
0 missing
BLTA96numeric14 unique values
0 missing
BLTD48numeric14 unique values
0 missing
BLTF96numeric14 unique values
0 missing
Br.094numeric2 unique values
0 missing
C.numeric11 unique values
0 missing
C.001numeric3 unique values
0 missing
C.002numeric3 unique values
0 missing
C.005numeric2 unique values
0 missing
C.006numeric3 unique values
0 missing
C.008numeric2 unique values
0 missing
C.009numeric2 unique values
0 missing
C.016numeric2 unique values
0 missing
C.017numeric2 unique values
0 missing
C.018numeric2 unique values
0 missing
C.024numeric7 unique values
0 missing
C.025numeric4 unique values
0 missing
C.026numeric6 unique values
0 missing
C.032numeric2 unique values
0 missing
C.039numeric3 unique values
0 missing
C.040numeric2 unique values
0 missing
C.041numeric2 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_ANnumeric4 unique values
0 missing
CATS2D_01_DNnumeric3 unique values
0 missing
CATS2D_01_LLnumeric9 unique values
0 missing
CATS2D_02_AAnumeric4 unique values
0 missing
CATS2D_02_ALnumeric6 unique values
0 missing
CATS2D_02_DAnumeric5 unique values
0 missing
CATS2D_02_DDnumeric2 unique values
0 missing
CATS2D_02_DLnumeric5 unique values
0 missing
CATS2D_02_LLnumeric8 unique values
0 missing
CATS2D_02_NLnumeric3 unique values
0 missing
CATS2D_02_NNnumeric2 unique values
0 missing
CATS2D_02_PLnumeric2 unique values
0 missing
CATS2D_03_AAnumeric2 unique values
0 missing
CATS2D_03_ALnumeric7 unique values
0 missing
CATS2D_03_ANnumeric3 unique values
0 missing
CATS2D_03_DAnumeric3 unique values
0 missing
CATS2D_03_DDnumeric2 unique values
0 missing
CATS2D_03_DLnumeric9 unique values
0 missing
CATS2D_03_DNnumeric3 unique values
0 missing
CATS2D_03_LLnumeric7 unique values
0 missing
CATS2D_03_NLnumeric3 unique values
0 missing
CATS2D_03_PLnumeric2 unique values
0 missing
CATS2D_03_PNnumeric2 unique values
0 missing
CATS2D_04_AAnumeric3 unique values
0 missing
CATS2D_04_ALnumeric7 unique values
0 missing
CATS2D_04_ANnumeric2 unique values
0 missing
CATS2D_04_APnumeric2 unique values
0 missing
CATS2D_04_DAnumeric5 unique values
0 missing
CATS2D_04_DDnumeric2 unique values
0 missing
CATS2D_04_DLnumeric7 unique values
0 missing
CATS2D_04_DNnumeric3 unique values
0 missing
CATS2D_04_DPnumeric2 unique values
0 missing
CATS2D_04_LLnumeric10 unique values
0 missing
CATS2D_04_NLnumeric4 unique values
0 missing
CATS2D_04_NNnumeric2 unique values
0 missing
CATS2D_04_PLnumeric2 unique values
0 missing
CATS2D_05_AAnumeric3 unique values
0 missing
CATS2D_05_ALnumeric7 unique values
0 missing
CATS2D_05_ANnumeric2 unique values
0 missing
CATS2D_05_APnumeric2 unique values
0 missing
CATS2D_05_DAnumeric7 unique values
0 missing
CATS2D_05_DDnumeric5 unique values
0 missing
CATS2D_05_DLnumeric5 unique values
0 missing
CATS2D_05_DNnumeric3 unique values
0 missing
CATS2D_05_DPnumeric2 unique values
0 missing
CATS2D_05_LLnumeric10 unique values
0 missing
CATS2D_05_NLnumeric2 unique values
0 missing
CATS2D_05_PLnumeric3 unique values
0 missing
CATS2D_06_AAnumeric3 unique values
0 missing
CATS2D_06_ALnumeric6 unique values
0 missing
CATS2D_06_ANnumeric4 unique values
0 missing
CATS2D_06_DAnumeric5 unique values
0 missing
CATS2D_06_DDnumeric3 unique values
0 missing
CATS2D_06_DLnumeric6 unique values
0 missing
CATS2D_06_DNnumeric2 unique values
0 missing
CATS2D_06_LLnumeric9 unique values
0 missing
CATS2D_06_NLnumeric6 unique values
0 missing
CATS2D_06_PLnumeric2 unique values
0 missing
CATS2D_07_AAnumeric5 unique values
0 missing
CATS2D_07_ALnumeric10 unique values
0 missing
CATS2D_07_ANnumeric3 unique values
0 missing
CATS2D_07_DAnumeric5 unique values
0 missing
CATS2D_07_DDnumeric2 unique values
0 missing
CATS2D_07_DLnumeric9 unique values
0 missing
CATS2D_07_DNnumeric2 unique values
0 missing
CATS2D_07_LLnumeric8 unique values
0 missing
CATS2D_07_NLnumeric5 unique values
0 missing
CATS2D_07_PLnumeric4 unique values
0 missing
CATS2D_08_AAnumeric5 unique values
0 missing
CATS2D_08_ALnumeric11 unique values
0 missing
CATS2D_08_ANnumeric4 unique values
0 missing
CATS2D_08_APnumeric2 unique values
0 missing
CATS2D_08_DAnumeric4 unique values
0 missing
CATS2D_08_DDnumeric2 unique values
0 missing
CATS2D_08_DLnumeric9 unique values
0 missing
CATS2D_08_DNnumeric3 unique values
0 missing
CATS2D_08_LLnumeric7 unique values
0 missing
CATS2D_08_NLnumeric4 unique values
0 missing
CATS2D_08_NNnumeric2 unique values
0 missing
CATS2D_08_PLnumeric4 unique values
0 missing
CATS2D_09_AAnumeric5 unique values
0 missing
CATS2D_09_ALnumeric10 unique values
0 missing
CATS2D_09_ANnumeric5 unique values
0 missing
CATS2D_09_APnumeric2 unique values
0 missing
CATS2D_09_DAnumeric5 unique values
0 missing
CATS2D_09_DDnumeric2 unique values
0 missing
CATS2D_09_DLnumeric5 unique values
0 missing
CATS2D_09_DNnumeric3 unique values
0 missing
CATS2D_09_LLnumeric8 unique values
0 missing
CATS2D_09_NLnumeric3 unique values
0 missing
CATS2D_09_PLnumeric3 unique values
0 missing
CATS2D_09_PNnumeric2 unique values
0 missing
CENTnumeric20 unique values
0 missing
Chi0_AEA.bo.numeric17 unique values
0 missing
Chi0_AEA.dm.numeric17 unique values
0 missing
Chi0_AEA.ed.numeric17 unique values
0 missing
Chi0_AEA.ri.numeric17 unique values
0 missing
Chi0_EAnumeric17 unique values
0 missing
Chi0_EA.bo.numeric18 unique values
0 missing
Chi0_EA.dm.numeric20 unique values
0 missing
Chi0_EA.ed.numeric20 unique values
0 missing
Chi0_EA.ri.numeric20 unique values
0 missing
Chi1_AEA.bo.numeric19 unique values
0 missing
Chi1_AEA.dm.numeric19 unique values
0 missing
Chi1_AEA.ed.numeric19 unique values
0 missing
Chi1_AEA.ri.numeric19 unique values
0 missing
Chi1_EAnumeric19 unique values
0 missing
Chi1_EA.bo.numeric19 unique values
0 missing
Chi1_EA.dm.numeric22 unique values
0 missing
Chi1_EA.ed.numeric20 unique values
0 missing
Chi1_EA.ri.numeric23 unique values
0 missing
CIC0numeric14 unique values
0 missing
CIC1numeric15 unique values
0 missing
CIC2numeric23 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
23
Number of instances (rows) of the dataset.
NumberOfFeatures
298
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
297
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal 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.
Quartile2AttributeEntropy
Second quartile (Median) of entropy among attributes.
Dimensionality
12.96
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
3.86
Second quartile (Median) of kurtosis 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
0.75
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
3.91
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
9.08
Mean standard deviation of attributes of the numeric type.
Quartile2MutualInformation
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinAttributeEntropy
Minimal entropy among attributes.
Quartile2SkewnessOfNumericAtts
0.96
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.29
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.59
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
23
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-3.11
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
1574.09
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
7.38
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
99.66
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
7.39
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-3.14
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.34
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
4.8
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
2.27
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
1037.57
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
2.17
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
2.19
Third quartile of standard deviation of attributes of the numeric type.
MeanAttributeEntropy
Average entropy of the attributes.
MinorityClassSize
Number of instances belonging to the least frequent class.
Quartile1MeansOfNumericAtts
0.87
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
5.25
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
20.01
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.93
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0.56
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.23
First quartile of standard deviation of attributes of the numeric type.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075298
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075298
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075298
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075298
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075298
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075298
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075298
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075298
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075298
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075298
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075298
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075298
0 runs - estimation_procedure: 50 times Clustering
Define a new task