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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3243

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3243

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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: CHEMBL3243 (TID: 12088), and it has 272 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)numeric124 unique values
0 missing
molecule_id (row identifier)nominal272 unique values
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FCFP4_1024b1numeric1 unique values
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FCFP4_1024b921numeric2 unique values
0 missing
FCFP4_1024b922numeric2 unique values
0 missing
FCFP4_1024b923numeric2 unique values
0 missing
FCFP4_1024b924numeric1 unique values
0 missing
FCFP4_1024b925numeric1 unique values
0 missing
FCFP4_1024b926numeric1 unique values
0 missing
FCFP4_1024b927numeric1 unique values
0 missing
FCFP4_1024b928numeric1 unique values
0 missing
FCFP4_1024b929numeric1 unique values
0 missing
FCFP4_1024b93numeric1 unique values
0 missing
FCFP4_1024b930numeric1 unique values
0 missing
FCFP4_1024b931numeric1 unique values
0 missing
FCFP4_1024b932numeric1 unique values
0 missing
FCFP4_1024b933numeric2 unique values
0 missing
FCFP4_1024b934numeric1 unique values
0 missing
FCFP4_1024b935numeric1 unique values
0 missing
FCFP4_1024b936numeric2 unique values
0 missing
FCFP4_1024b937numeric2 unique values
0 missing
FCFP4_1024b938numeric1 unique values
0 missing
FCFP4_1024b939numeric1 unique values
0 missing
FCFP4_1024b94numeric1 unique values
0 missing
FCFP4_1024b940numeric2 unique values
0 missing
FCFP4_1024b941numeric1 unique values
0 missing
FCFP4_1024b942numeric2 unique values
0 missing
FCFP4_1024b943numeric2 unique values
0 missing
FCFP4_1024b944numeric1 unique values
0 missing
FCFP4_1024b945numeric2 unique values
0 missing
FCFP4_1024b946numeric1 unique values
0 missing
FCFP4_1024b947numeric2 unique values
0 missing
FCFP4_1024b948numeric2 unique values
0 missing
FCFP4_1024b949numeric1 unique values
0 missing
FCFP4_1024b95numeric2 unique values
0 missing
FCFP4_1024b950numeric1 unique values
0 missing
FCFP4_1024b951numeric1 unique values
0 missing
FCFP4_1024b952numeric1 unique values
0 missing
FCFP4_1024b953numeric1 unique values
0 missing
FCFP4_1024b954numeric2 unique values
0 missing
FCFP4_1024b955numeric1 unique values
0 missing
FCFP4_1024b956numeric1 unique values
0 missing
FCFP4_1024b957numeric2 unique values
0 missing
FCFP4_1024b958numeric1 unique values
0 missing
FCFP4_1024b959numeric2 unique values
0 missing
FCFP4_1024b96numeric2 unique values
0 missing
FCFP4_1024b960numeric1 unique values
0 missing
FCFP4_1024b961numeric2 unique values
0 missing
FCFP4_1024b962numeric1 unique values
0 missing
FCFP4_1024b963numeric2 unique values
0 missing
FCFP4_1024b964numeric2 unique values
0 missing
FCFP4_1024b965numeric1 unique values
0 missing
FCFP4_1024b966numeric1 unique values
0 missing
FCFP4_1024b967numeric2 unique values
0 missing
FCFP4_1024b968numeric1 unique values
0 missing
FCFP4_1024b969numeric1 unique values
0 missing
FCFP4_1024b97numeric1 unique values
0 missing
FCFP4_1024b970numeric2 unique values
0 missing
FCFP4_1024b971numeric2 unique values
0 missing
FCFP4_1024b972numeric1 unique values
0 missing
FCFP4_1024b973numeric2 unique values
0 missing
FCFP4_1024b974numeric2 unique values
0 missing
FCFP4_1024b975numeric2 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
272
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.
Quartile1MutualInformation
First quartile of mutual information between the nominal attributes and the target attribute.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
PercentageOfMissingValues
0
Percentage of missing values.
PercentageOfNumericFeatures
99.9
Percentage of numeric attributes.
PercentageOfSymbolicFeatures
0.1
Percentage of nominal attributes.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile1KurtosisOfNumericAtts
14.78
First quartile of kurtosis among attributes of the numeric type.
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.
Quartile1SkewnessOfNumericAtts
4.08
First quartile of skewness among attributes of the numeric type.
Quartile1StdDevOfNumericAtts
0
First quartile of standard deviation of attributes of the numeric type.
Quartile2AttributeEntropy
Second quartile (Median) of entropy among attributes.
Quartile2KurtosisOfNumericAtts
64.21
Second quartile (Median) of kurtosis among attributes of the numeric type.
Quartile2MeansOfNumericAtts
0
Second quartile (Median) of means among attributes of the numeric type.
Quartile2MutualInformation
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
Quartile2SkewnessOfNumericAtts
8.11
Second quartile (Median) of skewness among attributes of the numeric type.
Quartile2StdDevOfNumericAtts
0.06
Second quartile (Median) of standard deviation of attributes of the numeric type.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
Quartile3KurtosisOfNumericAtts
272
Third quartile of kurtosis among attributes of the numeric type.
Quartile3MeansOfNumericAtts
0.02
Third quartile of means among attributes of the numeric type.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
Quartile3SkewnessOfNumericAtts
16.49
Third quartile of skewness among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
0.13
Third quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.41
Average class difference between consecutive instances.
MeanMeansOfNumericAtts
0.04
Mean of means among attributes of the numeric type.
ClassEntropy
Entropy of the target attribute values.
Dimensionality
3.77
Number of attributes divided by the number of instances.
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.
MajorityClassSize
Number of instances belonging to the most frequent class.
MaxAttributeEntropy
Maximum entropy among attributes.
MaxKurtosisOfNumericAtts
272
Maximum kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
5
Maximum of means among attributes of the numeric type.
MaxMutualInformation
Maximum mutual information between the nominal attributes and the target attribute.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MaxSkewnessOfNumericAtts
16.49
Maximum skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
0.81
Maximum standard deviation of attributes of the numeric type.
MeanAttributeEntropy
Average entropy of the attributes.
MeanKurtosisOfNumericAtts
105.27
Mean kurtosis among attributes of the numeric type.
NumberOfBinaryFeatures
0
Number of binary attributes.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
MeanNoiseToSignalRatio
An estimate of the amount of irrelevant information in the attributes regarding the class. Equals (MeanAttributeEntropy - MeanMutualInformation) divided by MeanMutualInformation.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
MeanSkewnessOfNumericAtts
8.67
Mean skewness among attributes of the numeric type.
MeanStdDevOfNumericAtts
0.09
Mean standard deviation of attributes of the numeric type.
MinAttributeEntropy
Minimal entropy among attributes.
MinKurtosisOfNumericAtts
-2.01
Minimum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
0
Minimum of means among attributes of the numeric type.
MinMutualInformation
Minimal mutual information between the nominal attributes and the target attribute.
MinNominalAttDistinctValues
The minimal number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-9.42
Minimum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0
Minimum 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.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3243
3 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3243
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3243
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3243
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3243
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3243
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3243
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3243
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3243
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3243
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3243
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3243
0 runs - estimation_procedure: 50 times Clustering
Define a new task