Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2722

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2722

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: CHEMBL2722 (TID: 11541), and it has 496 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)numeric325 unique values
0 missing
molecule_id (row identifier)nominal496 unique values
0 missing
C.028numeric2 unique values
0 missing
N.075numeric4 unique values
0 missing
NaaNnumeric4 unique values
0 missing
JGI9numeric15 unique values
0 missing
SpMax1_Bh.i.numeric144 unique values
0 missing
SpMax1_Bh.e.numeric160 unique values
0 missing
RCInumeric30 unique values
0 missing
RFDnumeric29 unique values
0 missing
SpMAD_AEA.ed.numeric145 unique values
0 missing
NNRSnumeric7 unique values
0 missing
Eig01_EA.dm.numeric35 unique values
0 missing
SM04_EA.dm.numeric86 unique values
0 missing
SM06_EA.dm.numeric84 unique values
0 missing
SM08_EA.dm.numeric76 unique values
0 missing
SM10_EA.dm.numeric70 unique values
0 missing
SM12_EA.dm.numeric63 unique values
0 missing
SpDiam_EA.dm.numeric37 unique values
0 missing
SpMax_EA.dm.numeric35 unique values
0 missing
SM14_EA.dm.numeric59 unique values
0 missing
MATS2mnumeric207 unique values
0 missing
SM02_EA.dm.numeric83 unique values
0 missing
SpAD_EA.dm.numeric88 unique values
0 missing
Eig01_EA.bo.numeric218 unique values
0 missing
SM11_AEA.ri.numeric218 unique values
0 missing
SpDiam_EA.bo.numeric220 unique values
0 missing
SpMax_EA.bo.numeric218 unique values
0 missing
Eig01_AEA.ri.numeric262 unique values
0 missing
SpMax_AEA.ri.numeric262 unique values
0 missing
MATS1inumeric235 unique values
0 missing
H.049numeric6 unique values
0 missing
Eig01_EAnumeric211 unique values
0 missing
SM09_AEA.bo.numeric211 unique values
0 missing
SpDiam_EAnumeric211 unique values
0 missing
SpMax_EAnumeric211 unique values
0 missing
SPInumeric231 unique values
0 missing
IVDEnumeric121 unique values
0 missing
CATS2D_05_ALnumeric15 unique values
0 missing
MATS7vnumeric277 unique values
0 missing
JGI8numeric17 unique values
0 missing
Eig01_AEA.ed.numeric196 unique values
0 missing
Eig01_EA.ed.numeric223 unique values
0 missing
SM10_AEA.dm.numeric223 unique values
0 missing
SM13_EA.ed.numeric266 unique values
0 missing
SM14_EA.ed.numeric274 unique values
0 missing
SM15_EA.ed.numeric267 unique values
0 missing
SpDiam_EA.ed.numeric253 unique values
0 missing
SpMax_AEA.ed.numeric196 unique values
0 missing
SpMax_EA.ed.numeric223 unique values
0 missing
SpMAD_EA.dm.numeric158 unique values
0 missing
MATS4inumeric263 unique values
0 missing
X4Anumeric39 unique values
0 missing
SM15_EA.bo.numeric318 unique values
0 missing
Eig01_AEA.dm.numeric241 unique values
0 missing
SpDiam_AEA.dm.numeric243 unique values
0 missing
SpMax_AEA.dm.numeric241 unique values
0 missing
SpDiam_AEA.ri.numeric291 unique values
0 missing
MATS7mnumeric259 unique values
0 missing
GATS1enumeric249 unique values
0 missing
SM07_EA.ri.numeric402 unique values
0 missing
Eig01_AEA.bo.numeric214 unique values
0 missing
SpMax_AEA.bo.numeric214 unique values
0 missing
SM12_EA.ed.numeric274 unique values
0 missing
CATS2D_09_AAnumeric6 unique values
0 missing
SM14_EAnumeric273 unique values
0 missing
Show all 66 features

62 properties

NumberOfInstances
496
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
2.76
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.
Quartile3SkewnessOfNumericAtts
0.87
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
5.06
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.21
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
1.55
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
1.1
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
1.12
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
5.65
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
0.26
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.17
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.25
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
0.57
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
0.13
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
0.6
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
3.3
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
0.93
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
0.5
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.11
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.44
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
15.47
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-0.11
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
35.56
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
1.15
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
5.92
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-0.46
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-CHEMBL2722
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2722
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2722
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2722
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2722
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2722
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2722
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2722
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2722
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2722
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2722
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2722
0 runs - estimation_procedure: 50 times Clustering
Define a new task