Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL233

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL233

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: CHEMBL233 (TID: 129), and it has 4089 rows and 307 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.

309 features

pXC50 (target)numeric1631 unique values
0 missing
molecule_id (row identifier)nominal4089 unique values
0 missing
FCFP4_1024b24numeric2 unique values
0 missing
FCFP4_1024b574numeric2 unique values
0 missing
FCFP4_1024b861numeric2 unique values
0 missing
FCFP4_1024b91numeric2 unique values
0 missing
FCFP4_1024b686numeric2 unique values
0 missing
FCFP4_1024b940numeric2 unique values
0 missing
FCFP4_1024b842numeric2 unique values
0 missing
FCFP4_1024b708numeric2 unique values
0 missing
FCFP4_1024b895numeric2 unique values
0 missing
FCFP4_1024b816numeric2 unique values
0 missing
FCFP4_1024b529numeric2 unique values
0 missing
FCFP4_1024b78numeric2 unique values
0 missing
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0 missing
FCFP4_1024b380numeric2 unique values
0 missing
FCFP4_1024b558numeric2 unique values
0 missing
FCFP4_1024b630numeric2 unique values
0 missing
FCFP4_1024b348numeric2 unique values
0 missing
FCFP4_1024b888numeric2 unique values
0 missing
FCFP4_1024b504numeric2 unique values
0 missing
FCFP4_1024b1020numeric2 unique values
0 missing
FCFP4_1024b817numeric2 unique values
0 missing
FCFP4_1024b20numeric2 unique values
0 missing
FCFP4_1024b378numeric2 unique values
0 missing
FCFP4_1024b773numeric2 unique values
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FCFP4_1024b340numeric2 unique values
0 missing
FCFP4_1024b698numeric2 unique values
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FCFP4_1024b8numeric2 unique values
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FCFP4_1024b884numeric2 unique values
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FCFP4_1024b881numeric2 unique values
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FCFP4_1024b912numeric2 unique values
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FCFP4_1024b839numeric2 unique values
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FCFP4_1024b652numeric2 unique values
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FCFP4_1024b71numeric2 unique values
0 missing
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0 missing
FCFP4_1024b281numeric2 unique values
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FCFP4_1024b880numeric2 unique values
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FCFP4_1024b992numeric2 unique values
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FCFP4_1024b376numeric2 unique values
0 missing
FCFP4_1024b600numeric2 unique values
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FCFP4_1024b836numeric2 unique values
0 missing
FCFP4_1024b424numeric2 unique values
0 missing
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0 missing
FCFP4_1024b351numeric2 unique values
0 missing
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FCFP4_1024b619numeric2 unique values
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FCFP4_1024b969numeric2 unique values
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FCFP4_1024b153numeric2 unique values
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FCFP4_1024b475numeric2 unique values
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FCFP4_1024b779numeric2 unique values
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FCFP4_1024b588numeric2 unique values
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FCFP4_1024b33numeric2 unique values
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FCFP4_1024b44numeric2 unique values
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FCFP4_1024b188numeric2 unique values
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FCFP4_1024b680numeric2 unique values
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FCFP4_1024b107numeric2 unique values
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FCFP4_1024b276numeric2 unique values
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FCFP4_1024b873numeric2 unique values
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0 missing
Show first 100 features

62 properties

NumberOfInstances
4089
Number of instances (rows) of the dataset.
NumberOfFeatures
309
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
308
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
MaxSkewnessOfNumericAtts
45.2
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.02
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
8.06
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
1.55
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
6.5
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
0.28
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
0.01
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
67.72
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
0.12
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
2.78
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.12
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
-0.11
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
25.81
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
0.08
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
6.06
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
0.03
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
0.22
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
5.21
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.99
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.18
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
2042
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
6.32
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
64.4
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
99.68
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
0.09
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-19.21
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.32
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-CHEMBL233
1 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL233
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL233
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL233
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL233
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL233
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL233
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL233
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL233
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL233
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL233
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL233
0 runs - estimation_procedure: 50 times Clustering
Define a new task