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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3070

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3070

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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: CHEMBL3070 (TID: 11088), and it has 155 rows and 65 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.

67 features

pXC50 (target)numeric104 unique values
0 missing
Chi1_AEA.ri.numeric99 unique values
0 missing
Eta_betaPnumeric24 unique values
0 missing
Chi1_AEA.ed.numeric99 unique values
0 missing
Chi1_AEA.dm.numeric99 unique values
0 missing
Chi1_AEA.bo.numeric99 unique values
0 missing
P_VSA_LogP_5numeric71 unique values
0 missing
Eta_betanumeric65 unique values
0 missing
SMTIVnumeric139 unique values
0 missing
SpAD_EA.ri.numeric151 unique values
0 missing
Eig11_EA.ri.numeric113 unique values
0 missing
ATS7mnumeric146 unique values
0 missing
ATS8mnumeric144 unique values
0 missing
MATS6enumeric138 unique values
0 missing
Eig12_EA.ri.numeric127 unique values
0 missing
Chi0_EA.ri.numeric145 unique values
0 missing
Uinumeric14 unique values
0 missing
Eig08_AEA.ri.numeric69 unique values
0 missing
Chi1_EAnumeric99 unique values
0 missing
Eig08_AEA.bo.numeric55 unique values
0 missing
Eig08_EA.bo.numeric57 unique values
0 missing
Eig08_EA.ed.numeric74 unique values
0 missing
Eig09_AEA.bo.numeric60 unique values
0 missing
Eig09_EAnumeric55 unique values
0 missing
Eig09_EA.bo.numeric60 unique values
0 missing
Eig15_AEA.bo.numeric77 unique values
0 missing
piPC01numeric37 unique values
0 missing
piPC03numeric75 unique values
0 missing
SCBOnumeric37 unique values
0 missing
SM03_AEA.dm.numeric55 unique values
0 missing
SM03_AEA.ri.numeric74 unique values
0 missing
GATS6pnumeric140 unique values
0 missing
SpMax7_Bh.s.numeric99 unique values
0 missing
Eig06_AEA.ri.numeric105 unique values
0 missing
SpMin2_Bh.i.numeric61 unique values
0 missing
MATS4enumeric132 unique values
0 missing
Eig08_EA.ri.numeric65 unique values
0 missing
CATS2D_03_AAnumeric4 unique values
0 missing
MATS6snumeric128 unique values
0 missing
Eig02_AEA.ri.numeric116 unique values
0 missing
GATS6enumeric145 unique values
0 missing
X1Avnumeric74 unique values
0 missing
BLInumeric113 unique values
0 missing
GGI10numeric56 unique values
0 missing
SpMin2_Bh.e.numeric59 unique values
0 missing
nCsp2numeric16 unique values
0 missing
GATS6snumeric140 unique values
0 missing
CATS2D_06_DAnumeric6 unique values
0 missing
X5Avnumeric27 unique values
0 missing
GATS6mnumeric133 unique values
0 missing
MATS6mnumeric131 unique values
0 missing
molecule_id (row identifier)nominal155 unique values
0 missing
TPCnumeric75 unique values
0 missing
Wapnumeric92 unique values
0 missing
Yindexnumeric90 unique values
0 missing
ATSC6enumeric137 unique values
0 missing
SM02_EA.ri.numeric125 unique values
0 missing
X2Avnumeric71 unique values
0 missing
X0Avnumeric93 unique values
0 missing
Eig08_EAnumeric56 unique values
0 missing
Eig09_AEA.ri.numeric94 unique values
0 missing
Eig09_EA.ed.numeric67 unique values
0 missing
Eig09_EA.ri.numeric89 unique values
0 missing
Eta_FLnumeric146 unique values
0 missing
SM02_AEA.dm.numeric56 unique values
0 missing
SM04_AEA.ri.numeric67 unique values
0 missing
MATS2mnumeric110 unique values
0 missing
Show all 67 features

62 properties

NumberOfInstances
155
Number of instances (rows) of the dataset.
NumberOfFeatures
67
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
66
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
Quartile1MutualInformation
First quartile of mutual information between the nominal attributes and the target attribute.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
PercentageOfMissingValues
0
Percentage of missing values.
PercentageOfNumericFeatures
98.51
Percentage of numeric attributes.
PercentageOfSymbolicFeatures
1.49
Percentage of nominal attributes.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile1KurtosisOfNumericAtts
1.33
First quartile of kurtosis among attributes of the numeric type.
Quartile1MeansOfNumericAtts
0.77
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.
Quartile1SkewnessOfNumericAtts
-1.32
First quartile of skewness among attributes of the numeric type.
Quartile1StdDevOfNumericAtts
0.21
First quartile of standard deviation of attributes of the numeric type.
Quartile2AttributeEntropy
Second quartile (Median) of entropy among attributes.
Quartile2KurtosisOfNumericAtts
3
Second quartile (Median) of kurtosis among attributes of the numeric type.
Quartile2MeansOfNumericAtts
1.9
Second quartile (Median) of means among attributes of the numeric type.
Quartile2MutualInformation
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
Quartile2SkewnessOfNumericAtts
0.29
Second quartile (Median) of skewness among attributes of the numeric type.
Quartile2StdDevOfNumericAtts
0.49
Second quartile (Median) of standard deviation of attributes of the numeric type.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
Quartile3KurtosisOfNumericAtts
5.82
Third quartile of kurtosis among attributes of the numeric type.
Quartile3MeansOfNumericAtts
6.29
Third quartile of means among attributes of the numeric type.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
Quartile3SkewnessOfNumericAtts
1.06
Third quartile of skewness among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
1.21
Third quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
-0.12
Average class difference between consecutive instances.
MeanMeansOfNumericAtts
431.04
Mean of means among attributes of the numeric type.
ClassEntropy
Entropy of the target attribute values.
Dimensionality
0.43
Number of attributes divided by the number of instances.
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.
MajorityClassSize
Number of instances belonging to the most frequent class.
MaxAttributeEntropy
Maximum entropy among attributes.
MaxKurtosisOfNumericAtts
64.61
Maximum kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
15363.49
Maximum of means among attributes of the numeric type.
MaxMutualInformation
Maximum mutual information between the nominal attributes and the target attribute.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MaxSkewnessOfNumericAtts
7.4
Maximum skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
25191.39
Maximum standard deviation of attributes of the numeric type.
MeanAttributeEntropy
Average entropy of the attributes.
MeanKurtosisOfNumericAtts
4.57
Mean kurtosis among attributes of the numeric type.
NumberOfBinaryFeatures
0
Number of binary attributes.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
MeanNoiseToSignalRatio
An estimate of the amount of irrelevant information in the attributes regarding the class. Equals (MeanAttributeEntropy - MeanMutualInformation) divided by MeanMutualInformation.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
MeanSkewnessOfNumericAtts
0.01
Mean skewness among attributes of the numeric type.
MeanStdDevOfNumericAtts
534.31
Mean standard deviation of attributes of the numeric type.
MinAttributeEntropy
Minimal entropy among attributes.
MinKurtosisOfNumericAtts
-0.79
Minimum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-0.1
Minimum of means among attributes of the numeric type.
MinMutualInformation
Minimal mutual information between the nominal attributes and the target attribute.
MinNominalAttDistinctValues
The minimal number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-2.5
Minimum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.01
Minimum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
MinorityClassSize
Number of instances belonging to the least frequent class.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3070
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3070
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3070
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3070
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3070
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3070
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3070
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3070
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3070
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3070
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3070
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3070
0 runs - estimation_procedure: 50 times Clustering
Define a new task