Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5092

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5092

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: CHEMBL5092 (TID: 101066), and it has 16 rows and 263 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.

265 features

pXC50 (target)numeric16 unique values
0 missing
molecule_id (row identifier)nominal16 unique values
0 missing
Eig04_AEA.dm.numeric10 unique values
0 missing
GATS7inumeric16 unique values
0 missing
Eig04_AEA.ed.numeric8 unique values
0 missing
MATS3vnumeric15 unique values
0 missing
Eig04_AEA.ri.numeric11 unique values
0 missing
MATS7vnumeric16 unique values
0 missing
Eig04_EAnumeric8 unique values
0 missing
SpMAD_AEA.dm.numeric14 unique values
0 missing
Eig04_EA.bo.numeric11 unique values
0 missing
MATS4inumeric16 unique values
0 missing
Eig04_EA.dm.numeric4 unique values
0 missing
CIC1numeric15 unique values
0 missing
Eig04_EA.ed.numeric9 unique values
0 missing
GATS7mnumeric16 unique values
0 missing
Eig04_EA.ri.numeric11 unique values
0 missing
MATS7pnumeric15 unique values
0 missing
P_VSA_LogP_7numeric10 unique values
0 missing
BIC2numeric14 unique values
0 missing
CIC2numeric14 unique values
0 missing
SIC2numeric15 unique values
0 missing
TIC3numeric15 unique values
0 missing
AACnumeric16 unique values
0 missing
AECCnumeric9 unique values
0 missing
ALOGPnumeric15 unique values
0 missing
ALOGP2numeric15 unique values
0 missing
AMRnumeric15 unique values
0 missing
AMWnumeric16 unique values
0 missing
ATS1enumeric16 unique values
0 missing
ATS1inumeric15 unique values
0 missing
ATS1mnumeric16 unique values
0 missing
ATS1pnumeric16 unique values
0 missing
ATS1snumeric16 unique values
0 missing
ATS1vnumeric16 unique values
0 missing
ATS2enumeric16 unique values
0 missing
ATS2inumeric16 unique values
0 missing
ATS2mnumeric16 unique values
0 missing
ATS2pnumeric15 unique values
0 missing
ATS2snumeric14 unique values
0 missing
ATS2vnumeric16 unique values
0 missing
ATS3enumeric16 unique values
0 missing
ATS3inumeric16 unique values
0 missing
ATS3mnumeric16 unique values
0 missing
ATS3pnumeric16 unique values
0 missing
ATS3snumeric15 unique values
0 missing
ATS3vnumeric16 unique values
0 missing
ATS4enumeric16 unique values
0 missing
ATS4inumeric16 unique values
0 missing
ATS4mnumeric15 unique values
0 missing
ATS4pnumeric16 unique values
0 missing
ATS4snumeric15 unique values
0 missing
ATS4vnumeric16 unique values
0 missing
ATS5enumeric16 unique values
0 missing
ATS5inumeric16 unique values
0 missing
ATS5mnumeric16 unique values
0 missing
ATS5pnumeric14 unique values
0 missing
ATS5snumeric15 unique values
0 missing
ATS5vnumeric16 unique values
0 missing
ATS6enumeric15 unique values
0 missing
ATS6inumeric16 unique values
0 missing
ATS6mnumeric15 unique values
0 missing
ATS6pnumeric16 unique values
0 missing
ATS6snumeric16 unique values
0 missing
ATS6vnumeric16 unique values
0 missing
ATS7enumeric16 unique values
0 missing
ATS7inumeric16 unique values
0 missing
ATS7mnumeric16 unique values
0 missing
ATS7pnumeric16 unique values
0 missing
ATS7snumeric15 unique values
0 missing
ATS7vnumeric16 unique values
0 missing
ATS8enumeric16 unique values
0 missing
ATS8inumeric16 unique values
0 missing
ATS8mnumeric16 unique values
0 missing
ATS8pnumeric16 unique values
0 missing
ATS8snumeric15 unique values
0 missing
ATS8vnumeric16 unique values
0 missing
ATSC1enumeric14 unique values
0 missing
ATSC1inumeric15 unique values
0 missing
ATSC1mnumeric16 unique values
0 missing
ATSC1pnumeric16 unique values
0 missing
ATSC1snumeric16 unique values
0 missing
ATSC1vnumeric16 unique values
0 missing
ATSC2enumeric15 unique values
0 missing
ATSC2inumeric15 unique values
0 missing
ATSC2mnumeric16 unique values
0 missing
ATSC2pnumeric16 unique values
0 missing
ATSC2snumeric16 unique values
0 missing
ATSC2vnumeric16 unique values
0 missing
ATSC3enumeric15 unique values
0 missing
ATSC3inumeric16 unique values
0 missing
ATSC3mnumeric16 unique values
0 missing
ATSC3pnumeric16 unique values
0 missing
ATSC3snumeric16 unique values
0 missing
ATSC3vnumeric16 unique values
0 missing
ATSC4enumeric15 unique values
0 missing
ATSC4inumeric16 unique values
0 missing
ATSC4mnumeric16 unique values
0 missing
ATSC4pnumeric16 unique values
0 missing
ATSC4snumeric16 unique values
0 missing
ATSC4vnumeric16 unique values
0 missing
ATSC5enumeric16 unique values
0 missing
ATSC5inumeric15 unique values
0 missing
ATSC5mnumeric16 unique values
0 missing
ATSC5pnumeric16 unique values
0 missing
ATSC5snumeric16 unique values
0 missing
ATSC5vnumeric16 unique values
0 missing
ATSC6enumeric15 unique values
0 missing
ATSC6inumeric15 unique values
0 missing
ATSC6mnumeric16 unique values
0 missing
ATSC6pnumeric16 unique values
0 missing
ATSC6snumeric16 unique values
0 missing
ATSC6vnumeric16 unique values
0 missing
ATSC7enumeric16 unique values
0 missing
ATSC7inumeric16 unique values
0 missing
ATSC7mnumeric16 unique values
0 missing
ATSC7pnumeric16 unique values
0 missing
ATSC7snumeric16 unique values
0 missing
ATSC7vnumeric16 unique values
0 missing
ATSC8enumeric16 unique values
0 missing
ATSC8inumeric16 unique values
0 missing
ATSC8mnumeric16 unique values
0 missing
ATSC8pnumeric16 unique values
0 missing
ATSC8snumeric16 unique values
0 missing
ATSC8vnumeric16 unique values
0 missing
BACnumeric9 unique values
0 missing
BBInumeric9 unique values
0 missing
BIC0numeric14 unique values
0 missing
BIC1numeric15 unique values
0 missing
BIC3numeric13 unique values
0 missing
BIC4numeric15 unique values
0 missing
BIC5numeric14 unique values
0 missing
BIDnumeric9 unique values
0 missing
BLInumeric16 unique values
0 missing
BLTA96numeric13 unique values
0 missing
BLTD48numeric14 unique values
0 missing
BLTF96numeric14 unique values
0 missing
C.numeric14 unique values
0 missing
C.001numeric2 unique values
0 missing
C.002numeric5 unique values
0 missing
C.006numeric4 unique values
0 missing
C.015numeric2 unique values
0 missing
C.016numeric2 unique values
0 missing
C.021numeric2 unique values
0 missing
C.022numeric2 unique values
0 missing
C.040numeric3 unique values
0 missing
C.041numeric2 unique values
0 missing
CATS2D_01_ANnumeric2 unique values
0 missing
CATS2D_01_APnumeric2 unique values
0 missing
CATS2D_01_DNnumeric2 unique values
0 missing
CATS2D_01_LLnumeric5 unique values
0 missing
CATS2D_01_NLnumeric2 unique values
0 missing
CATS2D_01_PNnumeric2 unique values
0 missing
CATS2D_02_AAnumeric2 unique values
0 missing
CATS2D_02_ALnumeric4 unique values
0 missing
CATS2D_02_ANnumeric2 unique values
0 missing
CATS2D_02_DAnumeric4 unique values
0 missing
CATS2D_02_DLnumeric3 unique values
0 missing
CATS2D_02_LLnumeric4 unique values
0 missing
CATS2D_03_ALnumeric3 unique values
0 missing
CATS2D_03_DAnumeric2 unique values
0 missing
CATS2D_03_DDnumeric2 unique values
0 missing
CATS2D_03_DLnumeric2 unique values
0 missing
CATS2D_03_DNnumeric2 unique values
0 missing
CATS2D_03_LLnumeric3 unique values
0 missing
CATS2D_04_ALnumeric2 unique values
0 missing
CATS2D_04_DAnumeric2 unique values
0 missing
CATS2D_04_DDnumeric2 unique values
0 missing
CATS2D_04_DLnumeric2 unique values
0 missing
CATS2D_04_DPnumeric2 unique values
0 missing
CATS2D_04_LLnumeric3 unique values
0 missing
CATS2D_05_AAnumeric2 unique values
0 missing
CATS2D_05_ALnumeric2 unique values
0 missing
CATS2D_05_ANnumeric2 unique values
0 missing
CATS2D_05_DAnumeric4 unique values
0 missing
CATS2D_05_DLnumeric4 unique values
0 missing
CATS2D_05_DNnumeric2 unique values
0 missing
CATS2D_05_LLnumeric2 unique values
0 missing
CATS2D_06_AAnumeric2 unique values
0 missing
CATS2D_06_ALnumeric2 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_DNnumeric2 unique values
0 missing
CATS2D_06_LLnumeric2 unique values
0 missing
CATS2D_06_NLnumeric2 unique values
0 missing
CATS2D_06_PLnumeric2 unique values
0 missing
CATS2D_07_AAnumeric3 unique values
0 missing
CATS2D_07_ALnumeric4 unique values
0 missing
CATS2D_07_ANnumeric2 unique values
0 missing
CATS2D_07_DAnumeric3 unique values
0 missing
CATS2D_07_DDnumeric3 unique values
0 missing
CATS2D_07_DLnumeric3 unique values
0 missing
CATS2D_07_LLnumeric3 unique values
0 missing
CATS2D_07_NLnumeric3 unique values
0 missing
CATS2D_08_ALnumeric4 unique values
0 missing
CATS2D_08_DLnumeric3 unique values
0 missing
CATS2D_08_DNnumeric2 unique values
0 missing
CATS2D_08_DPnumeric2 unique values
0 missing
CATS2D_08_LLnumeric2 unique values
0 missing
CATS2D_09_AAnumeric2 unique values
0 missing
CATS2D_09_ALnumeric2 unique values
0 missing
CATS2D_09_DAnumeric5 unique values
0 missing
CATS2D_09_DDnumeric2 unique values
0 missing
CATS2D_09_DLnumeric3 unique values
0 missing
CATS2D_09_DNnumeric2 unique values
0 missing
CATS2D_09_LLnumeric2 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.numeric15 unique values
0 missing
Chi0_EA.dm.numeric13 unique values
0 missing
Chi0_EA.ed.numeric9 unique values
0 missing
Chi0_EA.ri.numeric11 unique values
0 missing
Chi1_AEA.bo.numeric9 unique values
0 missing
Chi1_AEA.dm.numeric9 unique values
0 missing
Chi1_AEA.ed.numeric9 unique values
0 missing
Chi1_AEA.ri.numeric9 unique values
0 missing
Chi1_EAnumeric9 unique values
0 missing
Chi1_EA.bo.numeric15 unique values
0 missing
Chi1_EA.dm.numeric14 unique values
0 missing
Chi1_EA.ed.numeric9 unique values
0 missing
Chi1_EA.ri.numeric11 unique values
0 missing
CIC0numeric16 unique values
0 missing
CIC3numeric14 unique values
0 missing
CIC4numeric12 unique values
0 missing
CIC5numeric12 unique values
0 missing
CIDnumeric9 unique values
0 missing
CMC.80numeric2 unique values
0 missing
CSInumeric9 unique values
0 missing
DBInumeric9 unique values
0 missing
DECCnumeric9 unique values
0 missing
DELSnumeric16 unique values
0 missing
DLS_02numeric3 unique values
0 missing
DLS_03numeric2 unique values
0 missing
DLS_04numeric2 unique values
0 missing
DLS_06numeric2 unique values
0 missing
DLS_07numeric2 unique values
0 missing
DLS_consnumeric9 unique values
0 missing
Dznumeric11 unique values
0 missing
ECCnumeric9 unique values
0 missing
Eig01_AEA.dm.numeric2 unique values
0 missing
Eig01_EA.dm.numeric6 unique values
0 missing
Eig02_AEA.bo.numeric12 unique values
0 missing
Eig02_AEA.dm.numeric10 unique values
0 missing
Eig02_AEA.ed.numeric2 unique values
0 missing
Eig02_AEA.ri.numeric8 unique values
0 missing
Eig02_EAnumeric8 unique values
0 missing
Eig02_EA.bo.numeric10 unique values
0 missing
Eig02_EA.dm.numeric5 unique values
0 missing
Eig02_EA.ed.numeric3 unique values
0 missing
Eig02_EA.ri.numeric7 unique values
0 missing
Eig03_AEA.bo.numeric11 unique values
0 missing
Eig03_AEA.dm.numeric6 unique values
0 missing
Eig03_AEA.ed.numeric7 unique values
0 missing
Eig03_AEA.ri.numeric9 unique values
0 missing
Eig03_EAnumeric7 unique values
0 missing
Eig03_EA.bo.numeric9 unique values
0 missing
Eig03_EA.dm.numeric6 unique values
0 missing
Eig03_EA.ed.numeric7 unique values
0 missing
Eig03_EA.ri.numeric8 unique values
0 missing
Eig04_AEA.bo.numeric12 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
16
Number of instances (rows) of the dataset.
NumberOfFeatures
265
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
264
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
16.56
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
0.92
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
-0.39
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
3.04
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
2.97
Mean standard deviation of attributes of the numeric type.
Quartile2MutualInformation
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinAttributeEntropy
Minimal entropy among attributes.
Quartile2SkewnessOfNumericAtts
-0.87
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-2.22
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.34
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
16
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-1.17
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
553.5
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
3.39
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
99.62
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
5.42
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-4
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.38
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
4
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
0.37
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
206.93
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.1
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
0.94
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
0.8
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
3.01
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
13.32
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-1.38
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0.85
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.16
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-CHEMBL5092
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5092
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5092
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5092
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5092
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5092
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5092
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5092
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5092
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5092
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5092
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5092
0 runs - estimation_procedure: 50 times Clustering
Define a new task