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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL227

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL227

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: CHEMBL227 (TID: 115), and it has 974 rows and 102 features (not including molecule IDs and class feature: molecule_id and pXC50). The features represent FCFP 1024-bit Molecular Fingerprints which were generated from SMILES strings. Feature selection was applied to this dataset. The fingerprints were obtained using the Pipeline Pilot program, Dassault Systèmes BIOVIA. Generating Fingerprints do not usually require missing value imputation as all bits are generated.

104 features

pXC50 (target)numeric499 unique values
0 missing
molecule_id (row identifier)nominal974 unique values
0 missing
FCFP4_1024b787numeric2 unique values
0 missing
FCFP4_1024b692numeric2 unique values
0 missing
FCFP4_1024b553numeric2 unique values
0 missing
FCFP4_1024b574numeric2 unique values
0 missing
FCFP4_1024b847numeric2 unique values
0 missing
FCFP4_1024b731numeric2 unique values
0 missing
FCFP4_1024b420numeric2 unique values
0 missing
FCFP4_1024b943numeric2 unique values
0 missing
FCFP4_1024b645numeric2 unique values
0 missing
FCFP4_1024b393numeric2 unique values
0 missing
FCFP4_1024b587numeric2 unique values
0 missing
FCFP4_1024b970numeric2 unique values
0 missing
FCFP4_1024b173numeric2 unique values
0 missing
FCFP4_1024b296numeric2 unique values
0 missing
FCFP4_1024b506numeric2 unique values
0 missing
FCFP4_1024b824numeric2 unique values
0 missing
FCFP4_1024b743numeric2 unique values
0 missing
FCFP4_1024b504numeric2 unique values
0 missing
FCFP4_1024b209numeric2 unique values
0 missing
FCFP4_1024b679numeric2 unique values
0 missing
FCFP4_1024b229numeric2 unique values
0 missing
FCFP4_1024b235numeric2 unique values
0 missing
FCFP4_1024b701numeric2 unique values
0 missing
FCFP4_1024b713numeric2 unique values
0 missing
FCFP4_1024b616numeric2 unique values
0 missing
FCFP4_1024b752numeric2 unique values
0 missing
FCFP4_1024b678numeric2 unique values
0 missing
FCFP4_1024b357numeric2 unique values
0 missing
FCFP4_1024b611numeric2 unique values
0 missing
FCFP4_1024b238numeric2 unique values
0 missing
FCFP4_1024b557numeric2 unique values
0 missing
FCFP4_1024b45numeric2 unique values
0 missing
FCFP4_1024b20numeric2 unique values
0 missing
FCFP4_1024b905numeric2 unique values
0 missing
FCFP4_1024b254numeric2 unique values
0 missing
FCFP4_1024b635numeric2 unique values
0 missing
FCFP4_1024b652numeric2 unique values
0 missing
FCFP4_1024b78numeric2 unique values
0 missing
FCFP4_1024b922numeric2 unique values
0 missing
FCFP4_1024b58numeric2 unique values
0 missing
FCFP4_1024b323numeric2 unique values
0 missing
FCFP4_1024b628numeric2 unique values
0 missing
FCFP4_1024b867numeric2 unique values
0 missing
FCFP4_1024b891numeric2 unique values
0 missing
FCFP4_1024b375numeric2 unique values
0 missing
FCFP4_1024b298numeric2 unique values
0 missing
FCFP4_1024b992numeric2 unique values
0 missing
FCFP4_1024b461numeric2 unique values
0 missing
FCFP4_1024b478numeric2 unique values
0 missing
FCFP4_1024b897numeric2 unique values
0 missing
FCFP4_1024b859numeric2 unique values
0 missing
FCFP4_1024b750numeric2 unique values
0 missing
FCFP4_1024b603numeric2 unique values
0 missing
FCFP4_1024b353numeric2 unique values
0 missing
FCFP4_1024b618numeric2 unique values
0 missing
FCFP4_1024b838numeric2 unique values
0 missing
FCFP4_1024b781numeric2 unique values
0 missing
FCFP4_1024b300numeric2 unique values
0 missing
FCFP4_1024b395numeric2 unique values
0 missing
FCFP4_1024b108numeric2 unique values
0 missing
FCFP4_1024b63numeric2 unique values
0 missing
FCFP4_1024b69numeric2 unique values
0 missing
FCFP4_1024b208numeric2 unique values
0 missing
FCFP4_1024b519numeric2 unique values
0 missing
FCFP4_1024b873numeric2 unique values
0 missing
FCFP4_1024b532numeric2 unique values
0 missing
FCFP4_1024b908numeric2 unique values
0 missing
FCFP4_1024b595numeric2 unique values
0 missing
FCFP4_1024b329numeric2 unique values
0 missing
FCFP4_1024b1018numeric2 unique values
0 missing
FCFP4_1024b185numeric2 unique values
0 missing
FCFP4_1024b971numeric2 unique values
0 missing
FCFP4_1024b933numeric2 unique values
0 missing
FCFP4_1024b804numeric2 unique values
0 missing
FCFP4_1024b909numeric2 unique values
0 missing
FCFP4_1024b738numeric2 unique values
0 missing
FCFP4_1024b684numeric2 unique values
0 missing
FCFP4_1024b1002numeric2 unique values
0 missing
FCFP4_1024b662numeric2 unique values
0 missing
FCFP4_1024b55numeric2 unique values
0 missing
FCFP4_1024b424numeric2 unique values
0 missing
FCFP4_1024b1006numeric2 unique values
0 missing
FCFP4_1024b6numeric2 unique values
0 missing
FCFP4_1024b18numeric2 unique values
0 missing
FCFP4_1024b289numeric2 unique values
0 missing
FCFP4_1024b746numeric2 unique values
0 missing
FCFP4_1024b178numeric2 unique values
0 missing
FCFP4_1024b490numeric2 unique values
0 missing
FCFP4_1024b4numeric2 unique values
0 missing
FCFP4_1024b967numeric2 unique values
0 missing
FCFP4_1024b360numeric2 unique values
0 missing
FCFP4_1024b870numeric2 unique values
0 missing
FCFP4_1024b171numeric2 unique values
0 missing
FCFP4_1024b651numeric2 unique values
0 missing
FCFP4_1024b964numeric2 unique values
0 missing
FCFP4_1024b507numeric2 unique values
0 missing
FCFP4_1024b162numeric2 unique values
0 missing
FCFP4_1024b25numeric2 unique values
0 missing
FCFP4_1024b431numeric2 unique values
0 missing
FCFP4_1024b643numeric2 unique values
0 missing
FCFP4_1024b9numeric2 unique values
0 missing
FCFP4_1024b326numeric2 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
974
Number of instances (rows) of the dataset.
NumberOfFeatures
104
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
103
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
PercentageOfNumericFeatures
99.04
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
0.23
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.
PercentageOfSymbolicFeatures
0.96
Percentage of nominal 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
-2.5
Minimum skewness among attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
3.02
Third quartile of skewness among attributes of the numeric type.
MaxSkewnessOfNumericAtts
5.65
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.17
Minimum standard deviation of attributes of the numeric type.
Quartile1KurtosisOfNumericAtts
-0.22
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
0.42
Third quartile of standard deviation of attributes of the numeric type.
MaxStdDevOfNumericAtts
1.91
Maximum 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.
Quartile1MeansOfNumericAtts
0.08
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.
MeanAttributeEntropy
Average entropy of the attributes.
NumberOfBinaryFeatures
0
Number of binary attributes.
Quartile1MutualInformation
First quartile of mutual information between the nominal attributes and the target attribute.
MeanKurtosisOfNumericAtts
4.09
Mean kurtosis among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
1.29
First quartile of skewness among attributes of the numeric type.
MeanMeansOfNumericAtts
0.25
Mean of means among attributes of the numeric type.
Quartile1StdDevOfNumericAtts
0.28
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.17
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile2AttributeEntropy
Second quartile (Median) of entropy among attributes.
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.
Quartile2KurtosisOfNumericAtts
2.19
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
0.11
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2MeansOfNumericAtts
0.15
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.
MeanSkewnessOfNumericAtts
2.02
Mean skewness among attributes of the numeric type.
Quartile2MutualInformation
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
0.36
Mean standard deviation of attributes of the numeric type.
Quartile2SkewnessOfNumericAtts
2.01
Second quartile (Median) of skewness among attributes of the numeric type.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinAttributeEntropy
Minimal entropy among attributes.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.35
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.92
Minimum kurtosis among attributes of the numeric type.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
MaxKurtosisOfNumericAtts
29.98
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
0.03
Minimum of means among attributes of the numeric type.
PercentageOfMissingValues
0
Percentage of missing values.
Quartile3KurtosisOfNumericAtts
7.16
Third quartile of kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
6.14
Maximum of means among attributes of the numeric type.
MinMutualInformation
Minimal mutual information between the nominal attributes and the target attribute.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL227
1 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL227
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL227
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL227
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL227
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL227
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL227
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL227
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL227
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL227
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL227
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL227
0 runs - estimation_procedure: 50 times Clustering
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