Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2407

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2407

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: CHEMBL2407 (TID: 11199), and it has 104 rows and 64 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.

66 features

pXC50 (target)numeric76 unique values
0 missing
molecule_id (row identifier)nominal104 unique values
0 missing
Eig01_AEA.bo.numeric62 unique values
0 missing
SpMax_AEA.bo.numeric62 unique values
0 missing
Eig02_EA.bo.numeric50 unique values
0 missing
SM12_AEA.ri.numeric50 unique values
0 missing
SpDiam_AEA.bo.numeric65 unique values
0 missing
SpDiam_EA.ed.numeric61 unique values
0 missing
Eta_FLnumeric89 unique values
0 missing
CATS2D_06_AAnumeric8 unique values
0 missing
SpMax6_Bh.s.numeric69 unique values
0 missing
SpDiam_EA.ri.numeric58 unique values
0 missing
piPC03numeric78 unique values
0 missing
SpDiam_EAnumeric53 unique values
0 missing
CATS2D_03_ALnumeric18 unique values
0 missing
Eig01_EAnumeric51 unique values
0 missing
Eig01_EA.ed.numeric54 unique values
0 missing
SM09_AEA.bo.numeric51 unique values
0 missing
SM10_AEA.dm.numeric54 unique values
0 missing
SpMax_EAnumeric51 unique values
0 missing
SpMax_EA.ed.numeric54 unique values
0 missing
X5numeric88 unique values
0 missing
Eig01_EA.ri.numeric56 unique values
0 missing
SpMax_EA.ri.numeric56 unique values
0 missing
X3solnumeric90 unique values
0 missing
Eig01_AEA.ri.numeric55 unique values
0 missing
SpMax_AEA.ri.numeric55 unique values
0 missing
Eta_betanumeric63 unique values
0 missing
piPC02numeric63 unique values
0 missing
SM02_EA.bo.numeric63 unique values
0 missing
SM10_EA.bo.numeric83 unique values
0 missing
SM04_EA.bo.numeric83 unique values
0 missing
piPC05numeric84 unique values
0 missing
MATS2mnumeric84 unique values
0 missing
Xindexnumeric77 unique values
0 missing
piPC04numeric85 unique values
0 missing
Eig02_AEA.dm.numeric51 unique values
0 missing
SM11_EA.bo.numeric84 unique values
0 missing
SM12_EA.bo.numeric81 unique values
0 missing
MPC05numeric62 unique values
0 missing
SM13_EA.bo.numeric81 unique values
0 missing
SM14_EA.bo.numeric84 unique values
0 missing
SM15_EA.bo.numeric81 unique values
0 missing
SpDiam_AEA.ri.numeric77 unique values
0 missing
nHAccnumeric16 unique values
0 missing
P_VSA_LogP_4numeric34 unique values
0 missing
TPSA.NO.numeric39 unique values
0 missing
piPC06numeric86 unique values
0 missing
Eig13_AEA.dm.numeric67 unique values
0 missing
DLS_consnumeric30 unique values
0 missing
SpMin6_Bh.s.numeric70 unique values
0 missing
GATS2mnumeric82 unique values
0 missing
SM09_EA.bo.numeric83 unique values
0 missing
ATS1pnumeric85 unique values
0 missing
Spnumeric87 unique values
0 missing
SpMax5_Bh.p.numeric84 unique values
0 missing
SpMin3_Bh.p.numeric69 unique values
0 missing
Uinumeric16 unique values
0 missing
Eig01_AEA.ed.numeric46 unique values
0 missing
SpMax_AEA.ed.numeric46 unique values
0 missing
SpMax4_Bh.m.numeric88 unique values
0 missing
piPC07numeric87 unique values
0 missing
X5solnumeric90 unique values
0 missing
ATS6snumeric99 unique values
0 missing
SM07_EA.bo.numeric81 unique values
0 missing
Eig02_AEA.bo.numeric55 unique values
0 missing
Show all 66 features

62 properties

NumberOfInstances
104
Number of instances (rows) of the dataset.
NumberOfFeatures
66
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
65
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
MaxSkewnessOfNumericAtts
2.87
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.11
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
0.68
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
52.13
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.8
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
1.49
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
3.66
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
0.85
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
11.16
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.28
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.31
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
-0.38
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
-0.34
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
0.63
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
0.2
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
5.47
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
2.89
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
-0.04
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.32
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.46
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
15.2
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
0.08
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
121.96
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
1.03
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
98.48
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
11.54
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-3.05
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.52
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-CHEMBL2407
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2407
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2407
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2407
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2407
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2407
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2407
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2407
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2407
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2407
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2407
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2407
0 runs - estimation_procedure: 50 times Clustering
Define a new task