Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3933

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3933

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: CHEMBL3933 (TID: 20122), and it has 101 rows and 57 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.

59 features

pXC50 (target)numeric87 unique values
0 missing
molecule_id (row identifier)nominal101 unique values
0 missing
Eig12_AEA.bo.numeric42 unique values
0 missing
Eig12_AEA.ri.numeric57 unique values
0 missing
Eig12_EA.bo.numeric46 unique values
0 missing
Eig12_EA.ed.numeric55 unique values
0 missing
Eig12_EA.ri.numeric65 unique values
0 missing
SM07_AEA.ri.numeric55 unique values
0 missing
Eig11_EA.ri.numeric64 unique values
0 missing
Eig03_AEA.bo.numeric48 unique values
0 missing
Eig03_AEA.ri.numeric77 unique values
0 missing
Eig03_EAnumeric52 unique values
0 missing
Eig03_EA.bo.numeric38 unique values
0 missing
Eig03_EA.ri.numeric62 unique values
0 missing
Eig10_AEA.bo.numeric49 unique values
0 missing
Eig10_EAnumeric45 unique values
0 missing
Eig10_EA.bo.numeric46 unique values
0 missing
Eig10_EA.ed.numeric56 unique values
0 missing
Eig11_AEA.bo.numeric41 unique values
0 missing
Eig11_AEA.ed.numeric45 unique values
0 missing
Eig11_AEA.ri.numeric61 unique values
0 missing
Eig11_EAnumeric47 unique values
0 missing
Eig11_EA.bo.numeric44 unique values
0 missing
Eig12_AEA.dm.numeric46 unique values
0 missing
Eig12_AEA.ed.numeric50 unique values
0 missing
SM04_AEA.dm.numeric45 unique values
0 missing
SM05_AEA.dm.numeric47 unique values
0 missing
SM05_AEA.ri.numeric56 unique values
0 missing
SM11_AEA.bo.numeric52 unique values
0 missing
SM13_AEA.ri.numeric38 unique values
0 missing
Eig11_EA.ed.numeric56 unique values
0 missing
SM06_AEA.ri.numeric56 unique values
0 missing
Eig10_AEA.dm.numeric75 unique values
0 missing
SpMax3_Bh.e.numeric46 unique values
0 missing
SpMax3_Bh.v.numeric46 unique values
0 missing
Eig13_AEA.dm.numeric44 unique values
0 missing
nCb.numeric7 unique values
0 missing
Eig09_AEA.bo.numeric50 unique values
0 missing
Eig04_AEA.dm.numeric71 unique values
0 missing
Eig09_AEA.ed.numeric52 unique values
0 missing
Eig10_AEA.ed.numeric54 unique values
0 missing
Eig11_AEA.dm.numeric64 unique values
0 missing
SpMax3_Bh.m.numeric58 unique values
0 missing
X4numeric67 unique values
0 missing
Eig09_AEA.dm.numeric60 unique values
0 missing
Eig09_EA.ed.numeric59 unique values
0 missing
SM04_AEA.ri.numeric59 unique values
0 missing
X1Madnumeric92 unique values
0 missing
SpMax3_Bh.p.numeric40 unique values
0 missing
MWC04numeric57 unique values
0 missing
MWC05numeric58 unique values
0 missing
MWC06numeric63 unique values
0 missing
Ramnumeric8 unique values
0 missing
ATS2mnumeric57 unique values
0 missing
ZM1Madnumeric63 unique values
0 missing
Eig05_EA.ed.numeric67 unique values
0 missing
SM03_AEA.bo.numeric37 unique values
0 missing
SM05_AEA.bo.numeric52 unique values
0 missing
SM14_AEA.dm.numeric67 unique values
0 missing
Show all 59 features

62 properties

NumberOfInstances
101
Number of instances (rows) of the dataset.
NumberOfFeatures
59
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
58
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
MaxKurtosisOfNumericAtts
4.7
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
1.13
Minimum of means among attributes of the numeric type.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
Quartile3KurtosisOfNumericAtts
2.27
Third quartile of kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
204.29
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
4.41
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
98.31
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
-2.08
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.69
Percentage of nominal attributes.
Quartile3SkewnessOfNumericAtts
-0.53
Third quartile of skewness among attributes of the numeric type.
MaxSkewnessOfNumericAtts
0.18
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.08
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3StdDevOfNumericAtts
0.45
Third quartile of standard deviation of attributes of the numeric type.
MaxStdDevOfNumericAtts
22.59
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.42
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
2.13
First quartile of means among attributes of the numeric 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
7.54
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-1.54
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0.25
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.17
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
0.58
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
0.41
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
-0.97
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
3.7
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
0.77
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
-0.88
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.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.19
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-CHEMBL3933
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3933
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3933
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3933
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3933
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3933
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3933
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3933
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3933
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3933
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3933
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3933
0 runs - estimation_procedure: 50 times Clustering
Define a new task