Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1628481

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1628481

deactivated ARFF Publicly available Visibility: public Uploaded 14-07-2016 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: CHEMBL1628481 (TID: 103800), and it has 91 rows and 63 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.

65 features

pXC50 (target)numeric41 unique values
0 missing
molecule_id (row identifier)nominal91 unique values
0 missing
piPC07numeric69 unique values
0 missing
GATS5pnumeric84 unique values
0 missing
Eig01_EA.ri.numeric61 unique values
0 missing
SM12_EA.bo.numeric68 unique values
0 missing
SpMax_EA.ri.numeric61 unique values
0 missing
piPC03numeric54 unique values
0 missing
SM13_EA.bo.numeric70 unique values
0 missing
SM14_EA.bo.numeric70 unique values
0 missing
SM15_EA.bo.numeric72 unique values
0 missing
JGI5numeric22 unique values
0 missing
CATS2D_04_ALnumeric15 unique values
0 missing
SpMax6_Bh.s.numeric65 unique values
0 missing
Eig04_EA.bo.numeric61 unique values
0 missing
MPC07numeric49 unique values
0 missing
SM14_AEA.ri.numeric61 unique values
0 missing
SpMax4_Bh.e.numeric75 unique values
0 missing
Eig01_AEA.bo.numeric52 unique values
0 missing
Eig01_AEA.ed.numeric45 unique values
0 missing
Eig01_AEA.ri.numeric62 unique values
0 missing
Eig01_EAnumeric51 unique values
0 missing
Eig01_EA.ed.numeric53 unique values
0 missing
Eig12_AEA.bo.numeric41 unique values
0 missing
Eig14_AEA.bo.numeric44 unique values
0 missing
Eta_betanumeric54 unique values
0 missing
Eta_Fnumeric91 unique values
0 missing
Eta_FLnumeric81 unique values
0 missing
MPC06numeric44 unique values
0 missing
MWC07numeric69 unique values
0 missing
MWC08numeric64 unique values
0 missing
MWC09numeric67 unique values
0 missing
MWC10numeric68 unique values
0 missing
piIDnumeric68 unique values
0 missing
piPC02numeric42 unique values
0 missing
piPC04numeric61 unique values
0 missing
SM02_EA.bo.numeric42 unique values
0 missing
SM03_EA.ed.numeric54 unique values
0 missing
SM04_EA.ed.numeric69 unique values
0 missing
SM05_AEA.ed.numeric67 unique values
0 missing
SM05_EA.bo.numeric55 unique values
0 missing
SM05_EA.ed.numeric69 unique values
0 missing
SM06_AEA.ed.numeric65 unique values
0 missing
SM06_EAnumeric65 unique values
0 missing
SM06_EA.ed.numeric68 unique values
0 missing
SM06_EA.ri.numeric87 unique values
0 missing
SM07_AEA.bo.numeric65 unique values
0 missing
SM07_AEA.ed.numeric67 unique values
0 missing
SM07_EA.ed.numeric66 unique values
0 missing
SM07_EA.ri.numeric89 unique values
0 missing
SM08_AEA.bo.numeric68 unique values
0 missing
SM08_AEA.ed.numeric68 unique values
0 missing
SM08_EAnumeric68 unique values
0 missing
SM08_EA.ed.numeric68 unique values
0 missing
SM08_EA.ri.numeric89 unique values
0 missing
SM09_AEA.bo.numeric51 unique values
0 missing
SM09_AEA.ed.numeric69 unique values
0 missing
SM09_EAnumeric68 unique values
0 missing
SM09_EA.ed.numeric68 unique values
0 missing
SM09_EA.ri.numeric88 unique values
0 missing
SM10_AEA.dm.numeric53 unique values
0 missing
SM10_AEA.ed.numeric69 unique values
0 missing
SM10_EAnumeric69 unique values
0 missing
SM10_EA.ed.numeric67 unique values
0 missing
SM10_EA.ri.numeric89 unique values
0 missing
Show all 65 features

62 properties

NumberOfInstances
91
Number of instances (rows) of the dataset.
NumberOfFeatures
65
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
64
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
MaxSkewnessOfNumericAtts
2.55
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
1.16
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
8.25
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
2.4
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
0.82
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
4.44
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
5.4
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
10.09
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.52
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.34
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.64
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
5.04
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
0.71
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
0.47
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
9.55
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
0.86
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
0.97
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-0.5
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.51
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
16.07
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
0.03
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
36.08
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
7.95
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
98.46
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
12.78
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-2.63
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.54
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-CHEMBL1628481
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1628481
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1628481
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1628481
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1628481
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1628481
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1628481
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1628481
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1628481
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1628481
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1628481
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1628481
0 runs - estimation_procedure: 50 times Clustering
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