Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4792

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4792

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: CHEMBL4792 (TID: 12968), and it has 668 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)numeric343 unique values
0 missing
molecule_id (row identifier)nominal668 unique values
0 missing
FCFP4_1024b524numeric2 unique values
0 missing
FCFP4_1024b124numeric2 unique values
0 missing
FCFP4_1024b653numeric2 unique values
0 missing
FCFP4_1024b396numeric2 unique values
0 missing
FCFP4_1024b725numeric2 unique values
0 missing
FCFP4_1024b894numeric2 unique values
0 missing
FCFP4_1024b695numeric2 unique values
0 missing
FCFP4_1024b908numeric2 unique values
0 missing
FCFP4_1024b226numeric2 unique values
0 missing
FCFP4_1024b114numeric2 unique values
0 missing
FCFP4_1024b574numeric2 unique values
0 missing
FCFP4_1024b615numeric2 unique values
0 missing
FCFP4_1024b943numeric2 unique values
0 missing
FCFP4_1024b992numeric2 unique values
0 missing
FCFP4_1024b669numeric2 unique values
0 missing
FCFP4_1024b161numeric2 unique values
0 missing
FCFP4_1024b657numeric2 unique values
0 missing
FCFP4_1024b862numeric2 unique values
0 missing
FCFP4_1024b754numeric2 unique values
0 missing
FCFP4_1024b134numeric2 unique values
0 missing
FCFP4_1024b309numeric2 unique values
0 missing
FCFP4_1024b32numeric2 unique values
0 missing
FCFP4_1024b821numeric2 unique values
0 missing
FCFP4_1024b922numeric2 unique values
0 missing
FCFP4_1024b35numeric2 unique values
0 missing
FCFP4_1024b401numeric2 unique values
0 missing
FCFP4_1024b541numeric2 unique values
0 missing
FCFP4_1024b404numeric2 unique values
0 missing
FCFP4_1024b805numeric2 unique values
0 missing
FCFP4_1024b945numeric2 unique values
0 missing
FCFP4_1024b31numeric2 unique values
0 missing
FCFP4_1024b318numeric2 unique values
0 missing
FCFP4_1024b868numeric2 unique values
0 missing
FCFP4_1024b106numeric2 unique values
0 missing
FCFP4_1024b302numeric2 unique values
0 missing
FCFP4_1024b170numeric2 unique values
0 missing
FCFP4_1024b799numeric2 unique values
0 missing
FCFP4_1024b360numeric2 unique values
0 missing
FCFP4_1024b728numeric2 unique values
0 missing
FCFP4_1024b260numeric2 unique values
0 missing
FCFP4_1024b937numeric2 unique values
0 missing
FCFP4_1024b265numeric2 unique values
0 missing
FCFP4_1024b208numeric2 unique values
0 missing
FCFP4_1024b872numeric2 unique values
0 missing
FCFP4_1024b847numeric2 unique values
0 missing
FCFP4_1024b42numeric2 unique values
0 missing
FCFP4_1024b78numeric2 unique values
0 missing
FCFP4_1024b514numeric2 unique values
0 missing
FCFP4_1024b355numeric2 unique values
0 missing
FCFP4_1024b461numeric2 unique values
0 missing
FCFP4_1024b492numeric2 unique values
0 missing
FCFP4_1024b859numeric2 unique values
0 missing
FCFP4_1024b464numeric2 unique values
0 missing
FCFP4_1024b925numeric2 unique values
0 missing
FCFP4_1024b152numeric2 unique values
0 missing
FCFP4_1024b603numeric2 unique values
0 missing
FCFP4_1024b199numeric2 unique values
0 missing
FCFP4_1024b986numeric2 unique values
0 missing
FCFP4_1024b800numeric2 unique values
0 missing
FCFP4_1024b948numeric2 unique values
0 missing
FCFP4_1024b714numeric2 unique values
0 missing
FCFP4_1024b20numeric2 unique values
0 missing
FCFP4_1024b668numeric2 unique values
0 missing
FCFP4_1024b632numeric2 unique values
0 missing
FCFP4_1024b981numeric2 unique values
0 missing
FCFP4_1024b614numeric2 unique values
0 missing
FCFP4_1024b248numeric2 unique values
0 missing
FCFP4_1024b522numeric2 unique values
0 missing
FCFP4_1024b429numeric2 unique values
0 missing
FCFP4_1024b157numeric2 unique values
0 missing
FCFP4_1024b664numeric2 unique values
0 missing
FCFP4_1024b1020numeric2 unique values
0 missing
FCFP4_1024b25numeric2 unique values
0 missing
FCFP4_1024b452numeric2 unique values
0 missing
FCFP4_1024b708numeric2 unique values
0 missing
FCFP4_1024b339numeric2 unique values
0 missing
FCFP4_1024b560numeric2 unique values
0 missing
FCFP4_1024b676numeric2 unique values
0 missing
FCFP4_1024b529numeric2 unique values
0 missing
FCFP4_1024b635numeric2 unique values
0 missing
FCFP4_1024b682numeric2 unique values
0 missing
FCFP4_1024b8numeric2 unique values
0 missing
FCFP4_1024b409numeric2 unique values
0 missing
FCFP4_1024b185numeric2 unique values
0 missing
FCFP4_1024b458numeric2 unique values
0 missing
FCFP4_1024b826numeric2 unique values
0 missing
FCFP4_1024b804numeric2 unique values
0 missing
FCFP4_1024b99numeric2 unique values
0 missing
FCFP4_1024b18numeric2 unique values
0 missing
FCFP4_1024b108numeric2 unique values
0 missing
FCFP4_1024b557numeric2 unique values
0 missing
FCFP4_1024b2numeric2 unique values
0 missing
FCFP4_1024b211numeric2 unique values
0 missing
FCFP4_1024b155numeric2 unique values
0 missing
FCFP4_1024b589numeric2 unique values
0 missing
FCFP4_1024b74numeric2 unique values
0 missing
FCFP4_1024b531numeric2 unique values
0 missing
FCFP4_1024b532numeric2 unique values
0 missing
FCFP4_1024b540numeric2 unique values
0 missing
FCFP4_1024b781numeric2 unique values
0 missing
FCFP4_1024b284numeric2 unique values
0 missing
FCFP4_1024b888numeric2 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
668
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.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.38
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-2.01
Minimum kurtosis among attributes of the numeric type.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
MaxKurtosisOfNumericAtts
43.07
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
0.02
Minimum of means among attributes of the numeric type.
PercentageOfMissingValues
0
Percentage of missing values.
Quartile3KurtosisOfNumericAtts
7.76
Third quartile of kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
6.22
Maximum of means among attributes of the numeric type.
MinMutualInformation
Minimal mutual information between the nominal attributes and the target attribute.
PercentageOfNumericFeatures
99.04
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
0.27
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
-5.69
Minimum skewness among attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
2.91
Third quartile of skewness among attributes of the numeric type.
MaxSkewnessOfNumericAtts
6.7
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.14
Minimum standard deviation of attributes of the numeric type.
Quartile1KurtosisOfNumericAtts
-0.33
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
1.71
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1MeansOfNumericAtts
0.09
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.
MinorityClassSize
Number of instances belonging to the least frequent class.
Quartile1MutualInformation
First quartile of mutual information between the nominal attributes and the target attribute.
MeanKurtosisOfNumericAtts
5.93
Mean kurtosis among attributes of the numeric type.
NumberOfBinaryFeatures
0
Number of binary attributes.
Quartile1SkewnessOfNumericAtts
1.05
First quartile of skewness among attributes of the numeric type.
MeanMeansOfNumericAtts
0.28
Mean of means among attributes of the numeric type.
Quartile1StdDevOfNumericAtts
0.27
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.03
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
0.89
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
0.16
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2MeansOfNumericAtts
0.18
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
1.97
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
1.69
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.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4792
1 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4792
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4792
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4792
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4792
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4792
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4792
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4792
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4792
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4792
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4792
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4792
0 runs - estimation_procedure: 50 times Clustering
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