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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3896

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3896

deactivated ARFF Publicly available Visibility: public Uploaded 14-07-2016 by unknown
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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: CHEMBL3896 (TID: 11959), and it has 26 rows and 275 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.

277 features

pXC50 (target)numeric20 unique values
0 missing
molecule_id (row identifier)nominal26 unique values
0 missing
MATS5mnumeric25 unique values
0 missing
MATS6inumeric23 unique values
0 missing
MATS1mnumeric21 unique values
0 missing
ATSC1vnumeric25 unique values
0 missing
ATSC2vnumeric26 unique values
0 missing
ATSC6vnumeric26 unique values
0 missing
CIC0numeric21 unique values
0 missing
CIC1numeric25 unique values
0 missing
SIC1numeric24 unique values
0 missing
SpMAD_EA.ed.numeric20 unique values
0 missing
SpMin4_Bh.m.numeric16 unique values
0 missing
SpMin5_Bh.m.numeric20 unique values
0 missing
SpMax4_Bh.m.numeric21 unique values
0 missing
MATS4snumeric25 unique values
0 missing
Eig08_AEA.ri.numeric25 unique values
0 missing
Eig08_EA.ri.numeric25 unique values
0 missing
SpMax5_Bh.m.numeric21 unique values
0 missing
GATS3enumeric26 unique values
0 missing
ATSC1enumeric19 unique values
0 missing
AACnumeric21 unique values
0 missing
AECCnumeric17 unique values
0 missing
ALOGPnumeric26 unique values
0 missing
ALOGP2numeric26 unique values
0 missing
AMRnumeric26 unique values
0 missing
AMWnumeric21 unique values
0 missing
ARRnumeric8 unique values
0 missing
ATS1enumeric22 unique values
0 missing
ATS1inumeric24 unique values
0 missing
ATS1mnumeric25 unique values
0 missing
ATS1pnumeric24 unique values
0 missing
ATS1snumeric25 unique values
0 missing
ATS1vnumeric23 unique values
0 missing
ATS2enumeric24 unique values
0 missing
ATS2inumeric25 unique values
0 missing
ATS2mnumeric25 unique values
0 missing
ATS2pnumeric25 unique values
0 missing
ATS2snumeric26 unique values
0 missing
ATS2vnumeric26 unique values
0 missing
ATS3enumeric25 unique values
0 missing
ATS3inumeric26 unique values
0 missing
ATS3mnumeric26 unique values
0 missing
ATS3pnumeric23 unique values
0 missing
ATS3snumeric26 unique values
0 missing
ATS3vnumeric25 unique values
0 missing
ATS4enumeric24 unique values
0 missing
ATS4inumeric24 unique values
0 missing
ATS4mnumeric24 unique values
0 missing
ATS4pnumeric24 unique values
0 missing
ATS4snumeric25 unique values
0 missing
ATS4vnumeric24 unique values
0 missing
ATS5enumeric24 unique values
0 missing
ATS5inumeric25 unique values
0 missing
ATS5mnumeric25 unique values
0 missing
ATS5pnumeric25 unique values
0 missing
ATS5snumeric26 unique values
0 missing
ATS5vnumeric25 unique values
0 missing
ATS6enumeric24 unique values
0 missing
ATS6inumeric26 unique values
0 missing
ATS6mnumeric25 unique values
0 missing
ATS6pnumeric24 unique values
0 missing
ATS6snumeric25 unique values
0 missing
ATS6vnumeric26 unique values
0 missing
ATS7enumeric26 unique values
0 missing
ATS7inumeric26 unique values
0 missing
ATS7mnumeric25 unique values
0 missing
ATS7pnumeric25 unique values
0 missing
ATS7snumeric26 unique values
0 missing
ATS7vnumeric25 unique values
0 missing
ATS8enumeric26 unique values
0 missing
ATS8inumeric25 unique values
0 missing
ATS8mnumeric25 unique values
0 missing
ATS8pnumeric26 unique values
0 missing
ATS8snumeric25 unique values
0 missing
ATS8vnumeric26 unique values
0 missing
ATSC1inumeric24 unique values
0 missing
ATSC1mnumeric25 unique values
0 missing
ATSC1pnumeric25 unique values
0 missing
ATSC1snumeric26 unique values
0 missing
ATSC2enumeric26 unique values
0 missing
ATSC2inumeric25 unique values
0 missing
ATSC2mnumeric26 unique values
0 missing
ATSC2pnumeric26 unique values
0 missing
ATSC2snumeric26 unique values
0 missing
ATSC3enumeric25 unique values
0 missing
ATSC3inumeric26 unique values
0 missing
ATSC3mnumeric26 unique values
0 missing
ATSC3pnumeric26 unique values
0 missing
ATSC3snumeric26 unique values
0 missing
ATSC3vnumeric26 unique values
0 missing
ATSC4enumeric25 unique values
0 missing
ATSC4inumeric25 unique values
0 missing
ATSC4mnumeric26 unique values
0 missing
ATSC4pnumeric26 unique values
0 missing
ATSC4snumeric26 unique values
0 missing
ATSC4vnumeric26 unique values
0 missing
ATSC5enumeric25 unique values
0 missing
ATSC5inumeric26 unique values
0 missing
ATSC5mnumeric26 unique values
0 missing
ATSC5pnumeric26 unique values
0 missing
ATSC5snumeric26 unique values
0 missing
ATSC5vnumeric26 unique values
0 missing
ATSC6enumeric25 unique values
0 missing
ATSC6inumeric26 unique values
0 missing
ATSC6mnumeric26 unique values
0 missing
ATSC6pnumeric25 unique values
0 missing
ATSC6snumeric26 unique values
0 missing
ATSC7enumeric25 unique values
0 missing
ATSC7inumeric26 unique values
0 missing
ATSC7mnumeric26 unique values
0 missing
ATSC7pnumeric26 unique values
0 missing
ATSC7snumeric26 unique values
0 missing
ATSC7vnumeric26 unique values
0 missing
ATSC8enumeric26 unique values
0 missing
ATSC8inumeric25 unique values
0 missing
ATSC8mnumeric26 unique values
0 missing
ATSC8pnumeric26 unique values
0 missing
ATSC8snumeric26 unique values
0 missing
ATSC8vnumeric25 unique values
0 missing
BACnumeric12 unique values
0 missing
BBInumeric13 unique values
0 missing
BIC0numeric21 unique values
0 missing
BIC1numeric23 unique values
0 missing
BIC2numeric21 unique values
0 missing
BIC3numeric20 unique values
0 missing
BIC4numeric20 unique values
0 missing
BIC5numeric20 unique values
0 missing
BIDnumeric10 unique values
0 missing
BLInumeric23 unique values
0 missing
BLTA96numeric16 unique values
0 missing
BLTD48numeric16 unique values
0 missing
BLTF96numeric16 unique values
0 missing
C.numeric13 unique values
0 missing
C.001numeric3 unique values
0 missing
C.002numeric5 unique values
0 missing
C.005numeric3 unique values
0 missing
C.006numeric4 unique values
0 missing
C.008numeric2 unique values
0 missing
C.012numeric2 unique values
0 missing
C.013numeric2 unique values
0 missing
C.014numeric2 unique values
0 missing
C.024numeric2 unique values
0 missing
C.026numeric2 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_LLnumeric5 unique values
0 missing
CATS2D_02_AAnumeric2 unique values
0 missing
CATS2D_02_ALnumeric8 unique values
0 missing
CATS2D_02_DAnumeric2 unique values
0 missing
CATS2D_02_DLnumeric3 unique values
0 missing
CATS2D_02_LLnumeric4 unique values
0 missing
CATS2D_02_PLnumeric2 unique values
0 missing
CATS2D_03_AAnumeric4 unique values
0 missing
CATS2D_03_ALnumeric5 unique values
0 missing
CATS2D_03_APnumeric2 unique values
0 missing
CATS2D_03_DAnumeric3 unique values
0 missing
CATS2D_03_DLnumeric2 unique values
0 missing
CATS2D_03_LLnumeric3 unique values
0 missing
CATS2D_04_AAnumeric3 unique values
0 missing
CATS2D_04_ALnumeric5 unique values
0 missing
CATS2D_04_DAnumeric2 unique values
0 missing
CATS2D_04_LLnumeric4 unique values
0 missing
CATS2D_05_AAnumeric3 unique values
0 missing
CATS2D_05_ALnumeric9 unique values
0 missing
CATS2D_05_APnumeric2 unique values
0 missing
CATS2D_05_DAnumeric2 unique values
0 missing
CATS2D_05_DLnumeric2 unique values
0 missing
CATS2D_05_LLnumeric6 unique values
0 missing
CATS2D_06_AAnumeric4 unique values
0 missing
CATS2D_06_ALnumeric7 unique values
0 missing
CATS2D_06_APnumeric2 unique values
0 missing
CATS2D_06_DAnumeric3 unique values
0 missing
CATS2D_06_DLnumeric3 unique values
0 missing
CATS2D_06_LLnumeric4 unique values
0 missing
CATS2D_06_PLnumeric2 unique values
0 missing
CATS2D_07_AAnumeric4 unique values
0 missing
CATS2D_07_ALnumeric5 unique values
0 missing
CATS2D_07_APnumeric2 unique values
0 missing
CATS2D_07_DAnumeric3 unique values
0 missing
CATS2D_07_DLnumeric3 unique values
0 missing
CATS2D_07_LLnumeric6 unique values
0 missing
CATS2D_08_ALnumeric4 unique values
0 missing
CATS2D_08_DAnumeric2 unique values
0 missing
CATS2D_08_DLnumeric2 unique values
0 missing
CATS2D_08_LLnumeric5 unique values
0 missing
CATS2D_08_PLnumeric2 unique values
0 missing
CATS2D_09_AAnumeric3 unique values
0 missing
CATS2D_09_ALnumeric5 unique values
0 missing
CATS2D_09_DAnumeric2 unique values
0 missing
CATS2D_09_DLnumeric2 unique values
0 missing
CATS2D_09_LLnumeric9 unique values
0 missing
CATS2D_09_PLnumeric2 unique values
0 missing
CENTnumeric21 unique values
0 missing
Chi0_AEA.bo.numeric21 unique values
0 missing
Chi0_AEA.dm.numeric21 unique values
0 missing
Chi0_AEA.ed.numeric21 unique values
0 missing
Chi0_AEA.ri.numeric21 unique values
0 missing
Chi0_EAnumeric21 unique values
0 missing
Chi0_EA.bo.numeric21 unique values
0 missing
Chi0_EA.dm.numeric23 unique values
0 missing
Chi0_EA.ed.numeric21 unique values
0 missing
Chi0_EA.ri.numeric25 unique values
0 missing
Chi1_AEA.bo.numeric21 unique values
0 missing
Chi1_AEA.dm.numeric21 unique values
0 missing
Chi1_AEA.ed.numeric21 unique values
0 missing
Chi1_AEA.ri.numeric21 unique values
0 missing
Chi1_EAnumeric21 unique values
0 missing
Chi1_EA.bo.numeric21 unique values
0 missing
Chi1_EA.dm.numeric24 unique values
0 missing
Chi1_EA.ed.numeric21 unique values
0 missing
Chi1_EA.ri.numeric26 unique values
0 missing
CIC2numeric22 unique values
0 missing
CIC3numeric22 unique values
0 missing
CIC4numeric22 unique values
0 missing
CIC5numeric22 unique values
0 missing
CIDnumeric19 unique values
0 missing
Cl.089numeric3 unique values
0 missing
CMC.50numeric2 unique values
0 missing
CMC.80numeric2 unique values
0 missing
CSInumeric20 unique values
0 missing
DBInumeric13 unique values
0 missing
D.Dtr04numeric7 unique values
0 missing
D.Dtr05numeric21 unique values
0 missing
D.Dtr06numeric21 unique values
0 missing
D.Dtr07numeric2 unique values
0 missing
D.Dtr09numeric21 unique values
0 missing
DECCnumeric17 unique values
0 missing
DELSnumeric26 unique values
0 missing
Depressant.50numeric2 unique values
0 missing
Depressant.80numeric2 unique values
0 missing
DLS_01numeric2 unique values
0 missing
DLS_04numeric2 unique values
0 missing
DLS_consnumeric3 unique values
0 missing
Dznumeric21 unique values
0 missing
ECCnumeric17 unique values
0 missing
Eig01_AEA.bo.numeric9 unique values
0 missing
Eig01_AEA.dm.numeric17 unique values
0 missing
Eig01_AEA.ed.numeric10 unique values
0 missing
Eig01_AEA.ri.numeric12 unique values
0 missing
Eig01_EAnumeric11 unique values
0 missing
Eig01_EA.bo.numeric5 unique values
0 missing
Eig01_EA.dm.numeric5 unique values
0 missing
Eig01_EA.ed.numeric12 unique values
0 missing
Eig01_EA.ri.numeric10 unique values
0 missing
Eig02_AEA.bo.numeric18 unique values
0 missing
Eig02_AEA.dm.numeric24 unique values
0 missing
Eig02_AEA.ed.numeric17 unique values
0 missing
Eig02_AEA.ri.numeric23 unique values
0 missing
Eig02_EAnumeric19 unique values
0 missing
Eig02_EA.bo.numeric10 unique values
0 missing
Eig02_EA.dm.numeric4 unique values
0 missing
Eig02_EA.ed.numeric19 unique values
0 missing
Eig02_EA.ri.numeric21 unique values
0 missing
Eig03_AEA.bo.numeric21 unique values
0 missing
Eig03_AEA.dm.numeric24 unique values
0 missing
Eig03_AEA.ed.numeric19 unique values
0 missing
Eig03_AEA.ri.numeric26 unique values
0 missing
Eig03_EAnumeric21 unique values
0 missing
Eig03_EA.bo.numeric17 unique values
0 missing
Eig03_EA.dm.numeric5 unique values
0 missing
Eig03_EA.ed.numeric21 unique values
0 missing
Eig03_EA.ri.numeric26 unique values
0 missing
Eig04_AEA.bo.numeric20 unique values
0 missing
Eig04_AEA.dm.numeric24 unique values
0 missing
Eig04_AEA.ed.numeric17 unique values
0 missing
Eig04_AEA.ri.numeric23 unique values
0 missing
Eig04_EAnumeric19 unique values
0 missing
Eig04_EA.bo.numeric17 unique values
0 missing
Eig04_EA.dm.numeric3 unique values
0 missing
Eig04_EA.ed.numeric18 unique values
0 missing
Eig04_EA.ri.numeric24 unique values
0 missing
Eig05_AEA.bo.numeric19 unique values
0 missing
Eig05_AEA.dm.numeric26 unique values
0 missing
Eig05_AEA.ed.numeric19 unique values
0 missing
Eig05_AEA.ri.numeric26 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
26
Number of instances (rows) of the dataset.
NumberOfFeatures
277
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
276
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
Quartile1MutualInformation
First quartile of mutual information between the nominal attributes and the target attribute.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
PercentageOfMissingValues
0
Percentage of missing values.
PercentageOfNumericFeatures
99.64
Percentage of numeric attributes.
PercentageOfSymbolicFeatures
0.36
Percentage of nominal attributes.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile1KurtosisOfNumericAtts
-0.2
First quartile of kurtosis among attributes of the numeric type.
Quartile1MeansOfNumericAtts
0.93
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.
Quartile1SkewnessOfNumericAtts
-0.65
First quartile of skewness among attributes of the numeric type.
Quartile1StdDevOfNumericAtts
0.11
First quartile of standard deviation of attributes of the numeric type.
Quartile2AttributeEntropy
Second quartile (Median) of entropy among attributes.
Quartile2KurtosisOfNumericAtts
0.81
Second quartile (Median) of kurtosis among attributes of the numeric type.
Quartile2MeansOfNumericAtts
3.83
Second quartile (Median) of means among attributes of the numeric type.
Quartile2MutualInformation
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
Quartile2SkewnessOfNumericAtts
0.16
Second quartile (Median) of skewness among attributes of the numeric type.
Quartile2StdDevOfNumericAtts
0.24
Second quartile (Median) of standard deviation of attributes of the numeric type.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
Quartile3KurtosisOfNumericAtts
2.39
Third quartile of kurtosis among attributes of the numeric type.
Quartile3MeansOfNumericAtts
7.33
Third quartile of means among attributes of the numeric type.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
Quartile3SkewnessOfNumericAtts
1.17
Third quartile of skewness among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
0.96
Third quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.38
Average class difference between consecutive instances.
MeanMeansOfNumericAtts
14.71
Mean of means among attributes of the numeric type.
ClassEntropy
Entropy of the target attribute values.
Dimensionality
10.65
Number of attributes divided by the number of instances.
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.
MajorityClassSize
Number of instances belonging to the most frequent class.
MaxAttributeEntropy
Maximum entropy among attributes.
MaxKurtosisOfNumericAtts
26
Maximum kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
1007.69
Maximum of means among attributes of the numeric type.
MaxMutualInformation
Maximum mutual information between the nominal attributes and the target attribute.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MaxSkewnessOfNumericAtts
5.1
Maximum skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
201.12
Maximum standard deviation of attributes of the numeric type.
MeanAttributeEntropy
Average entropy of the attributes.
MeanKurtosisOfNumericAtts
3.05
Mean kurtosis among attributes of the numeric type.
NumberOfBinaryFeatures
0
Number of binary attributes.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
MeanNoiseToSignalRatio
An estimate of the amount of irrelevant information in the attributes regarding the class. Equals (MeanAttributeEntropy - MeanMutualInformation) divided by MeanMutualInformation.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
MeanSkewnessOfNumericAtts
0.43
Mean skewness among attributes of the numeric type.
MeanStdDevOfNumericAtts
2.93
Mean standard deviation of attributes of the numeric type.
MinAttributeEntropy
Minimal entropy among attributes.
MinKurtosisOfNumericAtts
-2.14
Minimum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-4.4
Minimum of means among attributes of the numeric type.
MinMutualInformation
Minimal mutual information between the nominal attributes and the target attribute.
MinNominalAttDistinctValues
The minimal number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-5.1
Minimum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0
Minimum 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.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3896
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3896
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3896
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3896
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3896
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3896
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3896
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3896
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3896
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3896
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3896
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3896
0 runs - estimation_procedure: 50 times Clustering
Define a new task