Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3879

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3879

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: CHEMBL3879 (TID: 12950), and it has 34 rows and 184 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.

186 features

pXC50 (target)numeric28 unique values
0 missing
molecule_id (row identifier)nominal34 unique values
0 missing
Eig01_AEA.bo.numeric20 unique values
0 missing
GGI3numeric19 unique values
0 missing
MWC05numeric24 unique values
0 missing
MWC06numeric24 unique values
0 missing
MWC07numeric25 unique values
0 missing
MWC08numeric24 unique values
0 missing
MWC09numeric25 unique values
0 missing
MWC10numeric26 unique values
0 missing
PW4numeric23 unique values
0 missing
PW5numeric18 unique values
0 missing
SM02_EA.ed.numeric25 unique values
0 missing
SM03_EA.ed.numeric21 unique values
0 missing
SM03_EA.ri.numeric22 unique values
0 missing
SM04_AEA.ed.numeric23 unique values
0 missing
SM04_EAnumeric22 unique values
0 missing
SM04_EA.ed.numeric25 unique values
0 missing
SM04_EA.ri.numeric29 unique values
0 missing
SM05_AEA.ed.numeric25 unique values
0 missing
SM05_EAnumeric20 unique values
0 missing
SM05_EA.ri.numeric28 unique values
0 missing
SM06_AEA.ed.numeric25 unique values
0 missing
SM06_EAnumeric25 unique values
0 missing
SM06_EA.ri.numeric32 unique values
0 missing
SM07_AEA.ed.numeric25 unique values
0 missing
SM07_EAnumeric25 unique values
0 missing
SM08_AEA.ed.numeric25 unique values
0 missing
SM08_EAnumeric24 unique values
0 missing
SM09_AEA.ed.numeric25 unique values
0 missing
SM10_AEA.ed.numeric25 unique values
0 missing
SpDiam_AEA.bo.numeric21 unique values
0 missing
SpDiam_AEA.ed.numeric17 unique values
0 missing
SpMax1_Bh.e.numeric24 unique values
0 missing
SpMax_AEA.bo.numeric20 unique values
0 missing
SRW10numeric25 unique values
0 missing
TWCnumeric25 unique values
0 missing
X3Anumeric15 unique values
0 missing
X4Anumeric12 unique values
0 missing
X5Anumeric14 unique values
0 missing
BIC1numeric27 unique values
0 missing
BIC2numeric30 unique values
0 missing
BIC5numeric23 unique values
0 missing
CIC2numeric32 unique values
0 missing
SIC2numeric29 unique values
0 missing
AECCnumeric25 unique values
0 missing
ALOGPnumeric29 unique values
0 missing
AMRnumeric29 unique values
0 missing
ATS1enumeric27 unique values
0 missing
ATS1inumeric26 unique values
0 missing
ATS1mnumeric27 unique values
0 missing
ATS1pnumeric27 unique values
0 missing
ATS1snumeric29 unique values
0 missing
ATS2mnumeric28 unique values
0 missing
ATS2pnumeric29 unique values
0 missing
ATS3enumeric30 unique values
0 missing
ATS3mnumeric29 unique values
0 missing
ATS3pnumeric30 unique values
0 missing
ATS3vnumeric30 unique values
0 missing
ATS4enumeric30 unique values
0 missing
ATS4inumeric30 unique values
0 missing
ATS4mnumeric32 unique values
0 missing
ATS4pnumeric32 unique values
0 missing
ATS4vnumeric32 unique values
0 missing
ATS5enumeric33 unique values
0 missing
ATS5inumeric32 unique values
0 missing
ATS5mnumeric33 unique values
0 missing
ATS5pnumeric33 unique values
0 missing
ATS5vnumeric32 unique values
0 missing
ATS6mnumeric31 unique values
0 missing
ATS6pnumeric33 unique values
0 missing
ATS6vnumeric32 unique values
0 missing
ATS7enumeric34 unique values
0 missing
ATS7inumeric33 unique values
0 missing
ATS7mnumeric32 unique values
0 missing
ATS7pnumeric32 unique values
0 missing
ATS8enumeric32 unique values
0 missing
ATS8inumeric32 unique values
0 missing
ATS8pnumeric32 unique values
0 missing
ATS8vnumeric32 unique values
0 missing
ATSC1inumeric25 unique values
0 missing
ATSC1vnumeric27 unique values
0 missing
ATSC2inumeric29 unique values
0 missing
ATSC3inumeric29 unique values
0 missing
ATSC3vnumeric31 unique values
0 missing
ATSC4inumeric31 unique values
0 missing
ATSC4vnumeric33 unique values
0 missing
ATSC5inumeric33 unique values
0 missing
ATSC5pnumeric33 unique values
0 missing
ATSC6inumeric32 unique values
0 missing
ATSC6mnumeric33 unique values
0 missing
ATSC6pnumeric33 unique values
0 missing
ATSC6vnumeric33 unique values
0 missing
ATSC7inumeric33 unique values
0 missing
ATSC7pnumeric34 unique values
0 missing
ATSC7vnumeric34 unique values
0 missing
ATSC8inumeric33 unique values
0 missing
ATSC8pnumeric33 unique values
0 missing
ATSC8vnumeric34 unique values
0 missing
BBInumeric17 unique values
0 missing
BIDnumeric18 unique values
0 missing
BLTA96numeric28 unique values
0 missing
BLTD48numeric28 unique values
0 missing
BLTF96numeric28 unique values
0 missing
C.numeric18 unique values
0 missing
CATS2D_03_ALnumeric10 unique values
0 missing
CATS2D_03_LLnumeric12 unique values
0 missing
CATS2D_04_LLnumeric13 unique values
0 missing
CATS2D_05_LLnumeric10 unique values
0 missing
CATS2D_06_ALnumeric12 unique values
0 missing
CATS2D_06_LLnumeric12 unique values
0 missing
CATS2D_07_LLnumeric10 unique values
0 missing
CATS2D_08_LLnumeric11 unique values
0 missing
Chi1_AEA.bo.numeric25 unique values
0 missing
Chi1_AEA.dm.numeric25 unique values
0 missing
Chi1_AEA.ed.numeric25 unique values
0 missing
Chi1_AEA.ri.numeric25 unique values
0 missing
Chi1_EAnumeric25 unique values
0 missing
Chi1_EA.bo.numeric26 unique values
0 missing
Chi1_EA.ri.numeric31 unique values
0 missing
CIC0numeric26 unique values
0 missing
Dznumeric25 unique values
0 missing
Eig02_AEA.bo.numeric26 unique values
0 missing
Eig02_AEA.ed.numeric22 unique values
0 missing
Eig02_AEA.ri.numeric30 unique values
0 missing
Eig02_EAnumeric25 unique values
0 missing
Eig02_EA.bo.numeric25 unique values
0 missing
Eig02_EA.ed.numeric25 unique values
0 missing
Eig03_AEA.bo.numeric27 unique values
0 missing
Eig03_AEA.ed.numeric24 unique values
0 missing
Eig03_EA.bo.numeric26 unique values
0 missing
Eig03_EA.ed.numeric26 unique values
0 missing
Eig03_EA.ri.numeric33 unique values
0 missing
Eig04_AEA.bo.numeric27 unique values
0 missing
Eig04_AEA.ed.numeric26 unique values
0 missing
Eig04_AEA.ri.numeric32 unique values
0 missing
Eig04_EAnumeric26 unique values
0 missing
Eig04_EA.bo.numeric26 unique values
0 missing
Eig04_EA.ed.numeric26 unique values
0 missing
Eig04_EA.ri.numeric32 unique values
0 missing
Eig05_AEA.bo.numeric26 unique values
0 missing
Eig05_AEA.ed.numeric26 unique values
0 missing
Eig05_AEA.ri.numeric31 unique values
0 missing
Eig05_EAnumeric26 unique values
0 missing
Eig05_EA.bo.numeric27 unique values
0 missing
Eig05_EA.ed.numeric26 unique values
0 missing
Eig05_EA.ri.numeric31 unique values
0 missing
Eig06_AEA.bo.numeric27 unique values
0 missing
Eig06_AEA.dm.numeric30 unique values
0 missing
Eig06_AEA.ed.numeric25 unique values
0 missing
Eig06_EA.bo.numeric27 unique values
0 missing
Eig06_EA.ed.numeric26 unique values
0 missing
Eig07_AEA.dm.numeric23 unique values
0 missing
Eig07_AEA.ed.numeric25 unique values
0 missing
Eig07_EA.bo.numeric24 unique values
0 missing
Eig08_AEA.bo.numeric24 unique values
0 missing
Eig08_AEA.dm.numeric27 unique values
0 missing
Eig08_AEA.ed.numeric25 unique values
0 missing
Eig08_AEA.ri.numeric28 unique values
0 missing
Eig08_EAnumeric20 unique values
0 missing
Eig08_EA.bo.numeric24 unique values
0 missing
Eig08_EA.ed.numeric20 unique values
0 missing
Eig08_EA.ri.numeric29 unique values
0 missing
Eig09_AEA.bo.numeric17 unique values
0 missing
Eig09_AEA.dm.numeric27 unique values
0 missing
Eig09_AEA.ed.numeric23 unique values
0 missing
Eig09_AEA.ri.numeric19 unique values
0 missing
Eig09_EAnumeric16 unique values
0 missing
Eig09_EA.bo.numeric18 unique values
0 missing
Eig09_EA.ed.numeric15 unique values
0 missing
Eig09_EA.ri.numeric19 unique values
0 missing
Eig10_AEA.bo.numeric13 unique values
0 missing
Eig10_AEA.dm.numeric21 unique values
0 missing
Eig10_AEA.ed.numeric19 unique values
0 missing
Eig10_AEA.ri.numeric18 unique values
0 missing
Eig10_EAnumeric11 unique values
0 missing
Eig10_EA.bo.numeric14 unique values
0 missing
Eig10_EA.ed.numeric19 unique values
0 missing
Eig10_EA.ri.numeric17 unique values
0 missing
Eig11_AEA.dm.numeric14 unique values
0 missing
Eig11_AEA.ed.numeric13 unique values
0 missing
Eig11_AEA.ri.numeric29 unique values
0 missing
Eig11_EAnumeric18 unique values
0 missing
Eig11_EA.ri.numeric27 unique values
0 missing
Eig12_AEA.dm.numeric19 unique values
0 missing
Eig12_AEA.ed.numeric17 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
34
Number of instances (rows) of the dataset.
NumberOfFeatures
186
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
185
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
MaxSkewnessOfNumericAtts
2.64
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
-0.26
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
24.77
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.13
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
1.25
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
1.73
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
0.93
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
5.63
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-1.38
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.35
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.37
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
0.5
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
5.47
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
-0.7
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
3.74
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
1.38
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
-1.07
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.52
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.7
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
7.09
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-3
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
85.3
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
1.37
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
99.46
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
6.54
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-2.04
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.54
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-CHEMBL3879
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3879
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3879
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3879
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3879
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3879
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3879
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3879
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3879
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3879
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3879
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3879
0 runs - estimation_procedure: 50 times Clustering
Define a new task