Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5805

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5805

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: CHEMBL5805 (TID: 101568), and it has 27 rows and 294 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.

296 features

pXC50 (target)numeric26 unique values
0 missing
molecule_id (row identifier)nominal27 unique values
0 missing
DLS_04numeric5 unique values
0 missing
Hypertens.50numeric2 unique values
0 missing
DLS_05numeric3 unique values
0 missing
ALOGPnumeric27 unique values
0 missing
DLS_06numeric5 unique values
0 missing
ALOGP2numeric27 unique values
0 missing
DLS_07numeric3 unique values
0 missing
GATS2enumeric27 unique values
0 missing
DLS_consnumeric12 unique values
0 missing
MATS5mnumeric27 unique values
0 missing
Dznumeric25 unique values
0 missing
CATS2D_05_DLnumeric6 unique values
0 missing
ECCnumeric22 unique values
0 missing
CATS2D_05_LLnumeric11 unique values
0 missing
Eig01_AEA.bo.numeric10 unique values
0 missing
MATS1inumeric23 unique values
0 missing
Eig01_AEA.dm.numeric19 unique values
0 missing
MATS1pnumeric22 unique values
0 missing
Eig01_AEA.ed.numeric11 unique values
0 missing
Eta_betaS_Anumeric22 unique values
0 missing
Eig01_AEA.ri.numeric13 unique values
0 missing
BIC0numeric24 unique values
0 missing
Eig01_EAnumeric12 unique values
0 missing
CATS2D_03_DLnumeric6 unique values
0 missing
Eig01_EA.bo.numeric7 unique values
0 missing
GATS2snumeric27 unique values
0 missing
Eig01_EA.dm.numeric11 unique values
0 missing
GATS7enumeric26 unique values
0 missing
Eig01_EA.ed.numeric14 unique values
0 missing
P_VSA_LogP_4numeric13 unique values
0 missing
Eig01_EA.ri.numeric14 unique values
0 missing
SpMax1_Bh.p.numeric20 unique values
0 missing
Eig02_AEA.bo.numeric18 unique values
0 missing
SpMax1_Bh.v.numeric21 unique values
0 missing
Eig02_AEA.dm.numeric19 unique values
0 missing
AACnumeric26 unique values
0 missing
Eig02_AEA.ed.numeric17 unique values
0 missing
AECCnumeric22 unique values
0 missing
Eig02_AEA.ri.numeric22 unique values
0 missing
AMRnumeric27 unique values
0 missing
Eig02_EAnumeric19 unique values
0 missing
AMWnumeric26 unique values
0 missing
Eig02_EA.bo.numeric15 unique values
0 missing
ARRnumeric20 unique values
0 missing
Eig02_EA.dm.numeric9 unique values
0 missing
ATS1enumeric26 unique values
0 missing
Eig02_EA.ed.numeric18 unique values
0 missing
ATS1inumeric26 unique values
0 missing
Eig02_EA.ri.numeric22 unique values
0 missing
ATS1mnumeric26 unique values
0 missing
Eig03_AEA.bo.numeric19 unique values
0 missing
ATS1pnumeric26 unique values
0 missing
Eig03_AEA.dm.numeric21 unique values
0 missing
ATS1snumeric27 unique values
0 missing
Eig03_AEA.ed.numeric17 unique values
0 missing
ATS1vnumeric26 unique values
0 missing
Eig03_AEA.ri.numeric26 unique values
0 missing
ATS2enumeric26 unique values
0 missing
Eig03_EAnumeric21 unique values
0 missing
ATS2inumeric26 unique values
0 missing
Eig03_EA.bo.numeric20 unique values
0 missing
ATS2mnumeric27 unique values
0 missing
Eig03_EA.dm.numeric6 unique values
0 missing
ATS2pnumeric27 unique values
0 missing
Eig03_EA.ed.numeric19 unique values
0 missing
ATS2snumeric25 unique values
0 missing
Eig03_EA.ri.numeric27 unique values
0 missing
ATS2vnumeric27 unique values
0 missing
Eig04_AEA.bo.numeric19 unique values
0 missing
ATS3enumeric26 unique values
0 missing
Eig04_AEA.dm.numeric21 unique values
0 missing
ATS3inumeric27 unique values
0 missing
Eig04_AEA.ed.numeric18 unique values
0 missing
ATS3mnumeric25 unique values
0 missing
Eig04_AEA.ri.numeric22 unique values
0 missing
ATS3pnumeric26 unique values
0 missing
Eig04_EAnumeric20 unique values
0 missing
ATS3snumeric24 unique values
0 missing
ATS3vnumeric26 unique values
0 missing
ATS4enumeric27 unique values
0 missing
ATS4inumeric27 unique values
0 missing
ATS4mnumeric25 unique values
0 missing
ATS4pnumeric27 unique values
0 missing
ATS4snumeric26 unique values
0 missing
ATS4vnumeric24 unique values
0 missing
ATS5enumeric26 unique values
0 missing
ATS5inumeric27 unique values
0 missing
ATS5mnumeric26 unique values
0 missing
ATS5pnumeric27 unique values
0 missing
ATS5snumeric27 unique values
0 missing
ATS5vnumeric27 unique values
0 missing
ATS6enumeric27 unique values
0 missing
ATS6inumeric26 unique values
0 missing
ATS6mnumeric26 unique values
0 missing
ATS6pnumeric26 unique values
0 missing
ATS6snumeric27 unique values
0 missing
ATS6vnumeric27 unique values
0 missing
ATS7enumeric27 unique values
0 missing
ATS7inumeric27 unique values
0 missing
ATS7mnumeric26 unique values
0 missing
ATS7pnumeric27 unique values
0 missing
ATS7snumeric27 unique values
0 missing
ATS7vnumeric27 unique values
0 missing
ATS8enumeric27 unique values
0 missing
ATS8inumeric27 unique values
0 missing
ATS8mnumeric25 unique values
0 missing
ATS8pnumeric27 unique values
0 missing
ATS8snumeric25 unique values
0 missing
ATS8vnumeric27 unique values
0 missing
ATSC1enumeric22 unique values
0 missing
ATSC1inumeric25 unique values
0 missing
ATSC1mnumeric26 unique values
0 missing
ATSC1pnumeric26 unique values
0 missing
ATSC1snumeric27 unique values
0 missing
ATSC1vnumeric26 unique values
0 missing
ATSC2enumeric26 unique values
0 missing
ATSC2inumeric26 unique values
0 missing
ATSC2mnumeric27 unique values
0 missing
ATSC2pnumeric27 unique values
0 missing
ATSC2snumeric27 unique values
0 missing
ATSC2vnumeric27 unique values
0 missing
ATSC3enumeric27 unique values
0 missing
ATSC3inumeric27 unique values
0 missing
ATSC3mnumeric27 unique values
0 missing
ATSC3pnumeric27 unique values
0 missing
ATSC3snumeric27 unique values
0 missing
ATSC3vnumeric27 unique values
0 missing
ATSC4enumeric27 unique values
0 missing
ATSC4inumeric27 unique values
0 missing
ATSC4mnumeric27 unique values
0 missing
ATSC4pnumeric27 unique values
0 missing
ATSC4snumeric27 unique values
0 missing
ATSC4vnumeric27 unique values
0 missing
ATSC5enumeric27 unique values
0 missing
ATSC5inumeric27 unique values
0 missing
ATSC5mnumeric27 unique values
0 missing
ATSC5pnumeric27 unique values
0 missing
ATSC5snumeric27 unique values
0 missing
ATSC5vnumeric27 unique values
0 missing
ATSC6enumeric26 unique values
0 missing
ATSC6inumeric27 unique values
0 missing
ATSC6mnumeric27 unique values
0 missing
ATSC6pnumeric27 unique values
0 missing
ATSC6snumeric27 unique values
0 missing
ATSC6vnumeric27 unique values
0 missing
ATSC7enumeric26 unique values
0 missing
ATSC7inumeric27 unique values
0 missing
ATSC7mnumeric27 unique values
0 missing
ATSC7pnumeric27 unique values
0 missing
ATSC7snumeric27 unique values
0 missing
ATSC7vnumeric27 unique values
0 missing
ATSC8enumeric27 unique values
0 missing
ATSC8inumeric27 unique values
0 missing
ATSC8mnumeric27 unique values
0 missing
ATSC8pnumeric27 unique values
0 missing
ATSC8snumeric27 unique values
0 missing
ATSC8vnumeric27 unique values
0 missing
BACnumeric17 unique values
0 missing
BBInumeric17 unique values
0 missing
BIC1numeric26 unique values
0 missing
BIC2numeric24 unique values
0 missing
BIC3numeric26 unique values
0 missing
BIC4numeric25 unique values
0 missing
BIC5numeric25 unique values
0 missing
BIDnumeric17 unique values
0 missing
BLInumeric26 unique values
0 missing
BLTA96numeric24 unique values
0 missing
BLTD48numeric23 unique values
0 missing
BLTF96numeric23 unique values
0 missing
C.numeric23 unique values
0 missing
C.001numeric5 unique values
0 missing
C.002numeric9 unique values
0 missing
C.005numeric3 unique values
0 missing
C.006numeric5 unique values
0 missing
C.007numeric2 unique values
0 missing
C.008numeric2 unique values
0 missing
C.011numeric2 unique values
0 missing
C.024numeric9 unique values
0 missing
C.025numeric5 unique values
0 missing
C.026numeric4 unique values
0 missing
C.027numeric4 unique values
0 missing
C.028numeric4 unique values
0 missing
C.029numeric3 unique values
0 missing
C.032numeric2 unique values
0 missing
C.034numeric3 unique values
0 missing
C.035numeric3 unique values
0 missing
C.040numeric3 unique values
0 missing
C.041numeric2 unique values
0 missing
C.043numeric3 unique values
0 missing
CATS2D_00_DDnumeric3 unique values
0 missing
CATS2D_00_DPnumeric3 unique values
0 missing
CATS2D_00_PPnumeric3 unique values
0 missing
CATS2D_01_AAnumeric2 unique values
0 missing
CATS2D_01_LLnumeric13 unique values
0 missing
CATS2D_02_AAnumeric5 unique values
0 missing
CATS2D_02_ALnumeric7 unique values
0 missing
CATS2D_02_APnumeric3 unique values
0 missing
CATS2D_02_DAnumeric4 unique values
0 missing
CATS2D_02_DLnumeric6 unique values
0 missing
CATS2D_02_LLnumeric15 unique values
0 missing
CATS2D_03_AAnumeric4 unique values
0 missing
CATS2D_03_ALnumeric8 unique values
0 missing
CATS2D_03_APnumeric3 unique values
0 missing
CATS2D_03_DAnumeric2 unique values
0 missing
CATS2D_03_DDnumeric3 unique values
0 missing
CATS2D_03_DPnumeric2 unique values
0 missing
CATS2D_03_LLnumeric11 unique values
0 missing
CATS2D_04_AAnumeric4 unique values
0 missing
CATS2D_04_ALnumeric12 unique values
0 missing
CATS2D_04_APnumeric4 unique values
0 missing
CATS2D_04_DAnumeric4 unique values
0 missing
CATS2D_04_DLnumeric6 unique values
0 missing
CATS2D_04_LLnumeric10 unique values
0 missing
CATS2D_04_PLnumeric4 unique values
0 missing
CATS2D_05_AAnumeric3 unique values
0 missing
CATS2D_05_ALnumeric11 unique values
0 missing
CATS2D_05_APnumeric3 unique values
0 missing
CATS2D_05_DAnumeric7 unique values
0 missing
CATS2D_05_DDnumeric3 unique values
0 missing
CATS2D_05_PLnumeric4 unique values
0 missing
CATS2D_06_AAnumeric4 unique values
0 missing
CATS2D_06_ALnumeric8 unique values
0 missing
CATS2D_06_APnumeric2 unique values
0 missing
CATS2D_06_DAnumeric3 unique values
0 missing
CATS2D_06_DDnumeric3 unique values
0 missing
CATS2D_06_DLnumeric7 unique values
0 missing
CATS2D_06_LLnumeric11 unique values
0 missing
CATS2D_06_PLnumeric4 unique values
0 missing
CATS2D_07_AAnumeric4 unique values
0 missing
CATS2D_07_ALnumeric9 unique values
0 missing
CATS2D_07_APnumeric2 unique values
0 missing
CATS2D_07_DAnumeric4 unique values
0 missing
CATS2D_07_DDnumeric2 unique values
0 missing
CATS2D_07_DLnumeric7 unique values
0 missing
CATS2D_07_DPnumeric2 unique values
0 missing
CATS2D_07_LLnumeric15 unique values
0 missing
CATS2D_07_PLnumeric5 unique values
0 missing
CATS2D_08_AAnumeric3 unique values
0 missing
CATS2D_08_ALnumeric11 unique values
0 missing
CATS2D_08_DAnumeric3 unique values
0 missing
CATS2D_08_DLnumeric7 unique values
0 missing
CATS2D_08_LLnumeric17 unique values
0 missing
CATS2D_08_PLnumeric5 unique values
0 missing
CATS2D_09_AAnumeric4 unique values
0 missing
CATS2D_09_ALnumeric10 unique values
0 missing
CATS2D_09_APnumeric2 unique values
0 missing
CATS2D_09_DAnumeric4 unique values
0 missing
CATS2D_09_DLnumeric6 unique values
0 missing
CATS2D_09_LLnumeric15 unique values
0 missing
CATS2D_09_PLnumeric3 unique values
0 missing
CENTnumeric21 unique values
0 missing
Chi0_AEA.bo.numeric22 unique values
0 missing
Chi0_AEA.dm.numeric22 unique values
0 missing
Chi0_AEA.ed.numeric22 unique values
0 missing
Chi0_AEA.ri.numeric22 unique values
0 missing
Chi0_EAnumeric22 unique values
0 missing
Chi0_EA.bo.numeric22 unique values
0 missing
Chi0_EA.dm.numeric17 unique values
0 missing
Chi0_EA.ed.numeric22 unique values
0 missing
Chi0_EA.ri.numeric27 unique values
0 missing
Chi1_AEA.bo.numeric22 unique values
0 missing
Chi1_AEA.dm.numeric22 unique values
0 missing
Chi1_AEA.ed.numeric22 unique values
0 missing
Chi1_AEA.ri.numeric22 unique values
0 missing
Chi1_EAnumeric22 unique values
0 missing
Chi1_EA.bo.numeric22 unique values
0 missing
Chi1_EA.dm.numeric18 unique values
0 missing
Chi1_EA.ed.numeric22 unique values
0 missing
Chi1_EA.ri.numeric27 unique values
0 missing
CIC0numeric25 unique values
0 missing
CIC1numeric25 unique values
0 missing
CIC2numeric27 unique values
0 missing
CIC3numeric26 unique values
0 missing
CIC4numeric25 unique values
0 missing
CIC5numeric25 unique values
0 missing
CIDnumeric22 unique values
0 missing
CMC.50numeric2 unique values
0 missing
CMC.80numeric2 unique values
0 missing
cRo5numeric2 unique values
0 missing
CSInumeric22 unique values
0 missing
DBInumeric17 unique values
0 missing
D.Dtr05numeric21 unique values
0 missing
D.Dtr06numeric22 unique values
0 missing
D.Dtr07numeric3 unique values
0 missing
D.Dtr09numeric21 unique values
0 missing
D.Dtr10numeric9 unique values
0 missing
D.Dtr11numeric3 unique values
0 missing
DECCnumeric22 unique values
0 missing
DELSnumeric27 unique values
0 missing
Depressant.50numeric2 unique values
0 missing
Depressant.80numeric2 unique values
0 missing
DLS_01numeric4 unique values
0 missing
DLS_02numeric6 unique values
0 missing
DLS_03numeric6 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
27
Number of instances (rows) of the dataset.
NumberOfFeatures
296
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
295
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
MaxSkewnessOfNumericAtts
5.2
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.02
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
1.7
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
3100.28
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
0.29
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
4.77
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
0.83
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
2.77
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
21.38
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
0.27
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.33
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.24
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
1.43
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
10.96
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
0.95
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
3.89
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.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
20.68
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
1.01
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-2.11
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.62
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
27
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-3.96
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
2253.74
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
2.98
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
7.15
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-2.96
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.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5805
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5805
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5805
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5805
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5805
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5805
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5805
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5805
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5805
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5805
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5805
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5805
0 runs - estimation_procedure: 50 times Clustering
Define a new task