Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3568

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3568

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: CHEMBL3568 (TID: 11037), and it has 948 rows and 1024 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. They were obtained using the Pipeline Pilot program, Dassault Systèmes BIOVIA. Generating Fingerprints do not usually require missing value imputation as all bits are generated.

1026 features

pXC50 (target)numeric369 unique values
0 missing
molecule_id (row identifier)nominal948 unique values
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FCFP4_1024b306numeric1 unique values
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FCFP4_1024b517numeric1 unique values
0 missing
FCFP4_1024b748numeric1 unique values
0 missing
FCFP4_1024b979numeric1 unique values
0 missing
FCFP4_1024b288numeric2 unique values
0 missing
FCFP4_1024b518numeric1 unique values
0 missing
FCFP4_1024b749numeric2 unique values
0 missing
FCFP4_1024b98numeric2 unique values
0 missing
FCFP4_1024b289numeric2 unique values
0 missing
FCFP4_1024b519numeric2 unique values
0 missing
FCFP4_1024b75numeric2 unique values
0 missing
FCFP4_1024b980numeric2 unique values
0 missing
FCFP4_1024b29numeric1 unique values
0 missing
FCFP4_1024b52numeric1 unique values
0 missing
FCFP4_1024b750numeric2 unique values
0 missing
FCFP4_1024b981numeric2 unique values
0 missing
FCFP4_1024b290numeric2 unique values
0 missing
FCFP4_1024b520numeric2 unique values
0 missing
FCFP4_1024b751numeric1 unique values
0 missing
FCFP4_1024b982numeric2 unique values
0 missing
FCFP4_1024b291numeric2 unique values
0 missing
FCFP4_1024b521numeric2 unique values
0 missing
FCFP4_1024b752numeric2 unique values
0 missing
FCFP4_1024b983numeric2 unique values
0 missing
FCFP4_1024b292numeric2 unique values
0 missing
FCFP4_1024b522numeric2 unique values
0 missing
FCFP4_1024b753numeric1 unique values
0 missing
FCFP4_1024b984numeric2 unique values
0 missing
FCFP4_1024b293numeric2 unique values
0 missing
FCFP4_1024b523numeric2 unique values
0 missing
FCFP4_1024b754numeric2 unique values
0 missing
FCFP4_1024b985numeric2 unique values
0 missing
FCFP4_1024b294numeric2 unique values
0 missing
FCFP4_1024b524numeric2 unique values
0 missing
FCFP4_1024b755numeric1 unique values
0 missing
FCFP4_1024b986numeric2 unique values
0 missing
FCFP4_1024b295numeric2 unique values
0 missing
FCFP4_1024b525numeric2 unique values
0 missing
FCFP4_1024b756numeric2 unique values
0 missing
FCFP4_1024b987numeric1 unique values
0 missing
FCFP4_1024b296numeric2 unique values
0 missing
FCFP4_1024b526numeric2 unique values
0 missing
FCFP4_1024b757numeric2 unique values
0 missing
FCFP4_1024b988numeric1 unique values
0 missing
FCFP4_1024b297numeric2 unique values
0 missing
FCFP4_1024b527numeric2 unique values
0 missing
FCFP4_1024b758numeric2 unique values
0 missing
FCFP4_1024b989numeric2 unique values
0 missing
FCFP4_1024b298numeric2 unique values
0 missing
FCFP4_1024b528numeric2 unique values
0 missing
FCFP4_1024b759numeric2 unique values
0 missing
FCFP4_1024b99numeric1 unique values
0 missing
FCFP4_1024b299numeric1 unique values
0 missing
FCFP4_1024b529numeric2 unique values
0 missing
FCFP4_1024b76numeric2 unique values
0 missing
FCFP4_1024b990numeric1 unique values
0 missing
FCFP4_1024b3numeric2 unique values
0 missing
FCFP4_1024b53numeric2 unique values
0 missing
FCFP4_1024b760numeric2 unique values
0 missing
FCFP4_1024b991numeric2 unique values
0 missing
FCFP4_1024b30numeric2 unique values
0 missing
FCFP4_1024b530numeric1 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
948
Number of instances (rows) of the dataset.
NumberOfFeatures
1026
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
1025
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal 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.
Quartile2AttributeEntropy
Second quartile (Median) of entropy among attributes.
Dimensionality
1.08
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
100.88
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
12.74
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
0
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
0.1
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
10.13
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-2
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.06
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
948
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
0
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
5.7
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
312.66
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
99.9
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
0.02
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-5.57
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.1
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
30.79
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
17.72
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
1.01
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
23.68
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
0.14
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
0
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
248.75
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
0.04
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
5
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0.14
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0
First quartile of standard deviation of attributes of the numeric type.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3568
3 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3568
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3568
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3568
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3568
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3568
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3568
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3568
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3568
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3568
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3568
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3568
0 runs - estimation_procedure: 50 times Clustering
Define a new task