Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3156

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3156

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: CHEMBL3156 (TID: 12480), and it has 156 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)numeric95 unique values
0 missing
molecule_id (row identifier)nominal156 unique values
0 missing
FCFP4_1024b942numeric2 unique values
0 missing
FCFP4_1024b668numeric2 unique values
0 missing
FCFP4_1024b483numeric2 unique values
0 missing
FCFP4_1024b987numeric2 unique values
0 missing
FCFP4_1024b809numeric2 unique values
0 missing
FCFP4_1024b557numeric2 unique values
0 missing
FCFP4_1024b297numeric2 unique values
0 missing
FCFP4_1024b621numeric2 unique values
0 missing
FCFP4_1024b630numeric2 unique values
0 missing
FCFP4_1024b55numeric2 unique values
0 missing
FCFP4_1024b653numeric2 unique values
0 missing
FCFP4_1024b20numeric2 unique values
0 missing
FCFP4_1024b957numeric2 unique values
0 missing
FCFP4_1024b171numeric2 unique values
0 missing
FCFP4_1024b173numeric2 unique values
0 missing
FCFP4_1024b286numeric2 unique values
0 missing
FCFP4_1024b325numeric2 unique values
0 missing
FCFP4_1024b345numeric2 unique values
0 missing
FCFP4_1024b380numeric2 unique values
0 missing
FCFP4_1024b463numeric2 unique values
0 missing
FCFP4_1024b528numeric2 unique values
0 missing
FCFP4_1024b553numeric2 unique values
0 missing
FCFP4_1024b594numeric2 unique values
0 missing
FCFP4_1024b644numeric2 unique values
0 missing
FCFP4_1024b675numeric2 unique values
0 missing
FCFP4_1024b692numeric2 unique values
0 missing
FCFP4_1024b787numeric2 unique values
0 missing
FCFP4_1024b961numeric2 unique values
0 missing
FCFP4_1024b964numeric2 unique values
0 missing
FCFP4_1024b37numeric2 unique values
0 missing
FCFP4_1024b589numeric2 unique values
0 missing
FCFP4_1024b524numeric2 unique values
0 missing
FCFP4_1024b10numeric2 unique values
0 missing
FCFP4_1024b771numeric2 unique values
0 missing
FCFP4_1024b362numeric2 unique values
0 missing
FCFP4_1024b606numeric2 unique values
0 missing
FCFP4_1024b846numeric2 unique values
0 missing
FCFP4_1024b669numeric2 unique values
0 missing
FCFP4_1024b773numeric2 unique values
0 missing
FCFP4_1024b896numeric2 unique values
0 missing
FCFP4_1024b660numeric2 unique values
0 missing
FCFP4_1024b1010numeric2 unique values
0 missing
FCFP4_1024b649numeric2 unique values
0 missing
FCFP4_1024b738numeric2 unique values
0 missing
FCFP4_1024b139numeric2 unique values
0 missing
FCFP4_1024b859numeric2 unique values
0 missing
FCFP4_1024b63numeric2 unique values
0 missing
FCFP4_1024b280numeric2 unique values
0 missing
FCFP4_1024b33numeric2 unique values
0 missing
FCFP4_1024b319numeric2 unique values
0 missing
FCFP4_1024b57numeric2 unique values
0 missing
FCFP4_1024b698numeric2 unique values
0 missing
FCFP4_1024b1015numeric2 unique values
0 missing
FCFP4_1024b218numeric2 unique values
0 missing
FCFP4_1024b899numeric2 unique values
0 missing
FCFP4_1024b925numeric2 unique values
0 missing
FCFP4_1024b128numeric2 unique values
0 missing
FCFP4_1024b629numeric2 unique values
0 missing
FCFP4_1024b1numeric1 unique values
0 missing
FCFP4_1024b100numeric2 unique values
0 missing
FCFP4_1024b1000numeric1 unique values
0 missing
FCFP4_1024b1001numeric1 unique values
0 missing
FCFP4_1024b1002numeric2 unique values
0 missing
FCFP4_1024b1003numeric2 unique values
0 missing
FCFP4_1024b1004numeric1 unique values
0 missing
FCFP4_1024b1005numeric1 unique values
0 missing
FCFP4_1024b1006numeric2 unique values
0 missing
FCFP4_1024b1007numeric1 unique values
0 missing
FCFP4_1024b1008numeric1 unique values
0 missing
FCFP4_1024b1009numeric1 unique values
0 missing
FCFP4_1024b101numeric1 unique values
0 missing
FCFP4_1024b1011numeric2 unique values
0 missing
FCFP4_1024b1012numeric2 unique values
0 missing
FCFP4_1024b1013numeric1 unique values
0 missing
FCFP4_1024b1014numeric1 unique values
0 missing
FCFP4_1024b1016numeric1 unique values
0 missing
FCFP4_1024b1017numeric2 unique values
0 missing
FCFP4_1024b1018numeric1 unique values
0 missing
FCFP4_1024b1019numeric2 unique values
0 missing
FCFP4_1024b102numeric1 unique values
0 missing
FCFP4_1024b1020numeric2 unique values
0 missing
FCFP4_1024b1021numeric1 unique values
0 missing
FCFP4_1024b1022numeric1 unique values
0 missing
FCFP4_1024b1023numeric1 unique values
0 missing
FCFP4_1024b1024numeric1 unique values
0 missing
FCFP4_1024b103numeric2 unique values
0 missing
FCFP4_1024b104numeric1 unique values
0 missing
FCFP4_1024b105numeric2 unique values
0 missing
FCFP4_1024b106numeric2 unique values
0 missing
FCFP4_1024b107numeric2 unique values
0 missing
FCFP4_1024b108numeric2 unique values
0 missing
FCFP4_1024b109numeric1 unique values
0 missing
FCFP4_1024b11numeric1 unique values
0 missing
FCFP4_1024b110numeric1 unique values
0 missing
FCFP4_1024b111numeric1 unique values
0 missing
FCFP4_1024b112numeric1 unique values
0 missing
FCFP4_1024b113numeric2 unique values
0 missing
FCFP4_1024b114numeric1 unique values
0 missing
FCFP4_1024b115numeric1 unique values
0 missing
FCFP4_1024b116numeric1 unique values
0 missing
FCFP4_1024b117numeric1 unique values
0 missing
FCFP4_1024b118numeric1 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
156
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.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
MaxKurtosisOfNumericAtts
156
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.
Quartile3KurtosisOfNumericAtts
9.97
Third quartile of kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
7.27
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.
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.
PercentageOfNumericFeatures
99.04
Percentage of numeric 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
-4.44
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.96
Percentage of nominal attributes.
Quartile3SkewnessOfNumericAtts
3.39
Third quartile of skewness among attributes of the numeric type.
MaxSkewnessOfNumericAtts
12.49
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.
Quartile3StdDevOfNumericAtts
0.44
Third quartile of standard deviation of attributes of the numeric type.
MaxStdDevOfNumericAtts
1.67
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-1
First quartile of kurtosis 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.
Quartile1MeansOfNumericAtts
0
First quartile of means among attributes of the numeric type.
MeanKurtosisOfNumericAtts
11.77
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
0.25
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
0.91
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
-0.47
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.
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
0.67
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
-0.91
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
2.34
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
0.1
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
0.27
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
1.05
Second quartile (Median) of skewness among attributes of the numeric type.
Quartile2StdDevOfNumericAtts
0.28
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-2.03
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3156
1 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3156
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3156
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3156
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3156
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3156
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3156
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3156
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3156
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3156
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3156
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3156
0 runs - estimation_procedure: 50 times Clustering
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