Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3762

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3762

deactivated ARFF Publicly available Visibility: public Uploaded 14-07-2016 by Noureddin Sadawi
0 likes downloaded by 0 people , 0 total downloads 0 issues 0 downvotes
Issue #Downvotes for this reason By


Loading wiki
Help us complete this description Edit
This dataset contains QSAR data (from ChEMBL version 17) showing activity values (unit is pseudo-pCI50) of several compounds on drug target ChEMBL_ID: CHEMBL3762 (TID: 10514), and it has 95 rows and 62 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.

64 features

pXC50 (target)numeric72 unique values
0 missing
molecule_id (row identifier)nominal95 unique values
0 missing
MPC05numeric53 unique values
0 missing
MPC06numeric66 unique values
0 missing
MPC07numeric67 unique values
0 missing
N.numeric45 unique values
0 missing
Eig01_AEA.ri.numeric29 unique values
0 missing
GATS1snumeric80 unique values
0 missing
SpMax_AEA.ri.numeric29 unique values
0 missing
MPC04numeric52 unique values
0 missing
X5numeric87 unique values
0 missing
LOCnumeric64 unique values
0 missing
piPC06numeric84 unique values
0 missing
Eig01_EA.ri.numeric33 unique values
0 missing
SpDiam_AEA.ed.numeric61 unique values
0 missing
SpDiam_EA.ri.numeric33 unique values
0 missing
SpMax_EA.ri.numeric33 unique values
0 missing
X4Anumeric32 unique values
0 missing
BACnumeric48 unique values
0 missing
CATS2D_03_ALnumeric14 unique values
0 missing
ZM2Kupnumeric85 unique values
0 missing
TPCnumeric79 unique values
0 missing
Wapnumeric85 unique values
0 missing
Eig02_AEA.dm.numeric50 unique values
0 missing
Eig03_AEA.dm.numeric43 unique values
0 missing
Eig03_AEA.ed.numeric32 unique values
0 missing
Eig03_EA.ed.numeric34 unique values
0 missing
GGI4numeric62 unique values
0 missing
GGI5numeric61 unique values
0 missing
MWC06numeric81 unique values
0 missing
MWC07numeric85 unique values
0 missing
MWC08numeric83 unique values
0 missing
MWC09numeric82 unique values
0 missing
MWC10numeric80 unique values
0 missing
SM02_EA.dm.numeric47 unique values
0 missing
SM02_EA.ed.numeric73 unique values
0 missing
SM04_EA.dm.numeric47 unique values
0 missing
SM12_AEA.dm.numeric34 unique values
0 missing
SpAD_EA.dm.numeric49 unique values
0 missing
SRW10numeric86 unique values
0 missing
TWCnumeric80 unique values
0 missing
SM06_EA.ed.numeric71 unique values
0 missing
SM07_EA.ed.numeric64 unique values
0 missing
SM08_EA.ed.numeric65 unique values
0 missing
SM09_EA.ed.numeric64 unique values
0 missing
SM10_EA.ed.numeric64 unique values
0 missing
SM11_EA.ed.numeric61 unique values
0 missing
SM12_EA.ed.numeric57 unique values
0 missing
SM13_AEA.ed.numeric66 unique values
0 missing
SM13_EA.ed.numeric54 unique values
0 missing
SM14_EA.ed.numeric54 unique values
0 missing
SM15_AEA.ed.numeric65 unique values
0 missing
SM15_EA.ed.numeric56 unique values
0 missing
SpMAD_AEA.ed.numeric67 unique values
0 missing
X5Anumeric23 unique values
0 missing
Eig01_EA.dm.numeric18 unique values
0 missing
SM06_EA.dm.numeric38 unique values
0 missing
SM08_EA.dm.numeric34 unique values
0 missing
SM10_EA.dm.numeric29 unique values
0 missing
SM12_EA.dm.numeric26 unique values
0 missing
SM14_EA.dm.numeric25 unique values
0 missing
SpDiam_EA.dm.numeric18 unique values
0 missing
SpMax_EA.dm.numeric18 unique values
0 missing
piPC07numeric86 unique values
0 missing
Show all 64 features

62 properties

NumberOfInstances
95
Number of instances (rows) of the dataset.
NumberOfFeatures
64
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
63
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
MeanAttributeEntropy
Average entropy of the attributes.
MinorityClassSize
Number of instances belonging to the least frequent class.
Quartile1MeansOfNumericAtts
4.22
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
-0.59
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
431.81
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.64
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.35
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.13
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
-0.54
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
0.67
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
-0.34
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
6.93
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.
MeanStdDevOfNumericAtts
355.07
Mean standard deviation of attributes of the numeric type.
Quartile2MutualInformation
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MinAttributeEntropy
Minimal entropy among attributes.
Quartile2SkewnessOfNumericAtts
-0.51
Second quartile (Median) of skewness among attributes of the numeric type.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinKurtosisOfNumericAtts
-1.39
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.85
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MaxKurtosisOfNumericAtts
4.78
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
0.07
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
26111.98
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
-0.37
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
98.44
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
13.04
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-1
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.56
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
1.59
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.01
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
-0.27
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
22120.61
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-1.07
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
1.67
Third quartile of standard deviation of attributes of the numeric type.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3762
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3762
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3762
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3762
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3762
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3762
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3762
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3762
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3762
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3762
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3762
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3762
0 runs - estimation_procedure: 50 times Clustering
Define a new task