Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4234

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4234

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: CHEMBL4234 (TID: 11488), and it has 177 rows and 63 features (not including molecule IDs and class feature: molecule_id and pXC50). The features represent Molecular Descriptors which were generated from SMILES strings. Missing value imputation was applied to this dataset (By choosing the Median). Feature selection was also applied.

65 features

pXC50 (target)numeric129 unique values
0 missing
molecule_id (row identifier)nominal177 unique values
0 missing
GGI9numeric69 unique values
0 missing
SM08_AEA.bo.numeric116 unique values
0 missing
Eig06_EAnumeric95 unique values
0 missing
Eig12_EAnumeric90 unique values
0 missing
Eig12_EA.ed.numeric98 unique values
0 missing
SM06_AEA.dm.numeric90 unique values
0 missing
SM07_AEA.ri.numeric98 unique values
0 missing
SM14_AEA.bo.numeric95 unique values
0 missing
piPC04numeric105 unique values
0 missing
SM04_AEA.bo.numeric105 unique values
0 missing
X4numeric107 unique values
0 missing
Eig06_AEA.ed.numeric95 unique values
0 missing
piPC03numeric94 unique values
0 missing
Eig12_AEA.bo.numeric111 unique values
0 missing
Eig01_AEA.dm.numeric71 unique values
0 missing
SpDiam_AEA.dm.numeric71 unique values
0 missing
SpMax_AEA.dm.numeric71 unique values
0 missing
SM05_AEA.bo.numeric106 unique values
0 missing
SM06_AEA.bo.numeric111 unique values
0 missing
SM07_AEA.bo.numeric115 unique values
0 missing
MAXDPnumeric167 unique values
0 missing
PW2numeric57 unique values
0 missing
Eig12_EA.ri.numeric134 unique values
0 missing
Eig06_AEA.ri.numeric129 unique values
0 missing
GMTInumeric107 unique values
0 missing
Eig08_EAnumeric86 unique values
0 missing
SM02_AEA.dm.numeric86 unique values
0 missing
Eig09_AEA.ri.numeric111 unique values
0 missing
Eig09_EA.ri.numeric113 unique values
0 missing
Eig13_AEA.bo.numeric94 unique values
0 missing
Eig13_EA.ri.numeric148 unique values
0 missing
Eig12_EA.bo.numeric107 unique values
0 missing
SM03_AEA.bo.numeric97 unique values
0 missing
Eig08_AEA.ri.numeric120 unique values
0 missing
Eig09_EA.bo.numeric97 unique values
0 missing
SM04_EA.bo.numeric107 unique values
0 missing
Eig08_EA.bo.numeric93 unique values
0 missing
X4solnumeric127 unique values
0 missing
Eig08_AEA.bo.numeric94 unique values
0 missing
CSInumeric102 unique values
0 missing
ATS7mnumeric164 unique values
0 missing
Eig07_AEA.ed.numeric94 unique values
0 missing
Eig06_EA.ed.numeric98 unique values
0 missing
SM15_AEA.dm.numeric98 unique values
0 missing
Eig04_AEA.dm.numeric123 unique values
0 missing
Eig12_AEA.ri.numeric141 unique values
0 missing
Eig05_AEA.bo.numeric110 unique values
0 missing
Eig13_AEA.ed.numeric86 unique values
0 missing
Eig08_EA.ri.numeric113 unique values
0 missing
GGI3numeric47 unique values
0 missing
Eig03_EA.bo.numeric115 unique values
0 missing
SM13_AEA.ri.numeric115 unique values
0 missing
Eig05_AEA.ed.numeric93 unique values
0 missing
piPC02numeric66 unique values
0 missing
SM02_EA.bo.numeric66 unique values
0 missing
ATS6mnumeric168 unique values
0 missing
Eig09_EAnumeric75 unique values
0 missing
SM03_AEA.dm.numeric75 unique values
0 missing
CENTnumeric104 unique values
0 missing
Eig14_AEA.bo.numeric100 unique values
0 missing
Eig07_EA.ed.numeric99 unique values
0 missing
SM02_AEA.ri.numeric99 unique values
0 missing
Eig14_AEA.ri.numeric132 unique values
0 missing
Show all 65 features

62 properties

NumberOfInstances
177
Number of instances (rows) of the dataset.
NumberOfFeatures
65
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
64
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
0.37
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
1.31
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
-0.43
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
3.24
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
98.35
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
-0.62
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-0.25
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.64
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
14.76
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-0.44
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
6587.29
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
2.18
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
98.46
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
5.03
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-2.23
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.54
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
3.16
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
0.02
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
5405.69
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
0.62
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
0.75
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
0.95
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
1.93
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
126.37
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-1.18
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0.07
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.39
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-CHEMBL4234
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4234
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4234
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4234
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4234
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4234
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4234
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4234
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4234
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4234
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4234
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4234
0 runs - estimation_procedure: 50 times Clustering
Define a new task