Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2361

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2361

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: CHEMBL2361 (TID: 10245), and it has 133 rows and 65 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.

67 features

pXC50 (target)numeric95 unique values
0 missing
molecule_id (row identifier)nominal133 unique values
0 missing
Eig12_AEA.ri.numeric105 unique values
0 missing
X3solnumeric92 unique values
0 missing
Eig10_EA.ed.numeric60 unique values
0 missing
SM05_AEA.ri.numeric60 unique values
0 missing
SpAD_AEA.ed.numeric72 unique values
0 missing
Wapnumeric70 unique values
0 missing
Eig04_AEA.bo.numeric71 unique values
0 missing
Vindexnumeric60 unique values
0 missing
Xindexnumeric65 unique values
0 missing
Eig07_EA.bo.numeric66 unique values
0 missing
Eig11_EAnumeric61 unique values
0 missing
Eig11_EA.ed.numeric65 unique values
0 missing
Eig12_AEA.bo.numeric70 unique values
0 missing
SM05_AEA.dm.numeric61 unique values
0 missing
SM06_AEA.ri.numeric65 unique values
0 missing
SpAD_AEA.dm.numeric126 unique values
0 missing
SpAD_EAnumeric72 unique values
0 missing
Eig07_AEA.ri.numeric111 unique values
0 missing
Eig07_EAnumeric66 unique values
0 missing
Eig07_EA.ri.numeric112 unique values
0 missing
Eig09_AEA.ed.numeric67 unique values
0 missing
Eig10_AEA.ed.numeric60 unique values
0 missing
SM15_AEA.bo.numeric66 unique values
0 missing
MWC03numeric50 unique values
0 missing
SpAD_AEA.bo.numeric80 unique values
0 missing
SpAD_AEA.ri.numeric122 unique values
0 missing
SpAD_EA.bo.numeric80 unique values
0 missing
TPCnumeric65 unique values
0 missing
ZM2numeric50 unique values
0 missing
Eta_FLnumeric110 unique values
0 missing
MPC06numeric50 unique values
0 missing
ZM2Kupnumeric122 unique values
0 missing
Eig08_EA.ri.numeric99 unique values
0 missing
piPC03numeric65 unique values
0 missing
MPC05numeric46 unique values
0 missing
MWC06numeric68 unique values
0 missing
MWC07numeric68 unique values
0 missing
X5numeric71 unique values
0 missing
X5vnumeric121 unique values
0 missing
ATS1vnumeric107 unique values
0 missing
ATS2pnumeric114 unique values
0 missing
ATS2vnumeric104 unique values
0 missing
ATS3pnumeric120 unique values
0 missing
ATS3vnumeric112 unique values
0 missing
Eig13_AEA.bo.numeric76 unique values
0 missing
Eig13_AEA.ri.numeric98 unique values
0 missing
Eig13_EAnumeric61 unique values
0 missing
Eig13_EA.bo.numeric75 unique values
0 missing
Eig13_EA.ed.numeric65 unique values
0 missing
Eig13_EA.ri.numeric105 unique values
0 missing
Eig14_AEA.ed.numeric58 unique values
0 missing
Eig15_EAnumeric58 unique values
0 missing
Eig15_EA.ed.numeric59 unique values
0 missing
SM07_AEA.dm.numeric61 unique values
0 missing
SM08_AEA.ri.numeric65 unique values
0 missing
SM09_AEA.dm.numeric58 unique values
0 missing
SM10_AEA.ri.numeric59 unique values
0 missing
SNarnumeric44 unique values
0 missing
X1Kupnumeric122 unique values
0 missing
X1MulPernumeric103 unique values
0 missing
X1Pernumeric103 unique values
0 missing
X3numeric70 unique values
0 missing
Xtnumeric43 unique values
0 missing
Chi1_AEA.bo.numeric69 unique values
0 missing
Chi1_AEA.dm.numeric69 unique values
0 missing
Show all 67 features

62 properties

NumberOfInstances
133
Number of instances (rows) of the dataset.
NumberOfFeatures
67
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
66
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
MaxKurtosisOfNumericAtts
90.28
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-2.19
Minimum of means among attributes of the numeric type.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
Quartile3KurtosisOfNumericAtts
2.23
Third quartile of kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
15725.95
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.
Quartile3MeansOfNumericAtts
7.66
Third quartile of means 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
98.51
Percentage of numeric attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-0.27
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.49
Percentage of nominal attributes.
Quartile3SkewnessOfNumericAtts
1
Third quartile of skewness among attributes of the numeric type.
MaxSkewnessOfNumericAtts
8.92
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.03
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3StdDevOfNumericAtts
2.04
Third quartile of standard deviation of attributes of the numeric type.
MaxStdDevOfNumericAtts
39181.68
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.39
First quartile of kurtosis among attributes of the numeric type.
StdvNominalAttDistinctValues
Standard deviation of the number of distinct values among attributes of the nominal type.
MeanAttributeEntropy
Average entropy of the attributes.
MinorityClassSize
Number of instances belonging to the least frequent class.
Quartile1MeansOfNumericAtts
0.38
First quartile of means among attributes of the numeric type.
MeanKurtosisOfNumericAtts
2.5
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
253.11
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
0.29
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0.42
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.48
First quartile of standard deviation of attributes of the numeric type.
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
0.5
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
0.16
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
0.77
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
3.4
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
598.04
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
0.52
Second quartile (Median) of skewness among attributes of the numeric type.
Quartile2StdDevOfNumericAtts
0.78
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.23
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2361
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2361
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2361
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2361
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2361
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2361
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2361
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2361
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2361
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2361
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2361
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2361
0 runs - estimation_procedure: 50 times Clustering
Define a new task