Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3361

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3361

deactivated ARFF Publicly available Visibility: public Uploaded 16-07-2016 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: CHEMBL3361 (TID: 12173), and it has 114 rows and 61 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.

63 features

pXC50 (target)numeric105 unique values
0 missing
molecule_id (row identifier)nominal114 unique values
0 missing
Eig09_AEA.ri.numeric52 unique values
0 missing
Eig09_EA.ri.numeric47 unique values
0 missing
Eig09_EA.bo.numeric46 unique values
0 missing
ATS1vnumeric84 unique values
0 missing
CENTnumeric70 unique values
0 missing
Chi1_EA.ri.numeric100 unique values
0 missing
CIDnumeric55 unique values
0 missing
Eig10_AEA.ri.numeric39 unique values
0 missing
Eig11_AEA.ed.numeric50 unique values
0 missing
Eig11_EAnumeric47 unique values
0 missing
Eig11_EA.ed.numeric51 unique values
0 missing
IDETnumeric74 unique values
0 missing
IVDMnumeric46 unique values
0 missing
LPRSnumeric74 unique values
0 missing
Psi_i_0numeric94 unique values
0 missing
Psi_i_1numeric96 unique values
0 missing
S0Knumeric45 unique values
0 missing
SAtotnumeric94 unique values
0 missing
SM05_AEA.dm.numeric47 unique values
0 missing
SM06_AEA.ri.numeric51 unique values
0 missing
Spnumeric88 unique values
0 missing
SpAD_AEA.dm.numeric94 unique values
0 missing
Svnumeric90 unique values
0 missing
TIC3numeric85 unique values
0 missing
TIC4numeric78 unique values
0 missing
VvdwZAZnumeric91 unique values
0 missing
X1Kupnumeric97 unique values
0 missing
X1MulPernumeric90 unique values
0 missing
X1Pernumeric92 unique values
0 missing
X1solnumeric74 unique values
0 missing
XMODnumeric96 unique values
0 missing
Xunumeric74 unique values
0 missing
ATS1pnumeric81 unique values
0 missing
Chi1_AEA.bo.numeric68 unique values
0 missing
Chi1_AEA.dm.numeric68 unique values
0 missing
Chi1_AEA.ed.numeric68 unique values
0 missing
Chi1_AEA.ri.numeric68 unique values
0 missing
Chi1_EAnumeric68 unique values
0 missing
Eig12_EA.bo.numeric62 unique values
0 missing
Eig15_AEA.ed.numeric44 unique values
0 missing
Eig15_AEA.ri.numeric81 unique values
0 missing
IDMTnumeric74 unique values
0 missing
piPC01numeric24 unique values
0 missing
piPC02numeric44 unique values
0 missing
SCBOnumeric24 unique values
0 missing
SM02_AEA.bo.numeric41 unique values
0 missing
SM02_EA.bo.numeric44 unique values
0 missing
SMTInumeric74 unique values
0 missing
SNarnumeric39 unique values
0 missing
SpAD_AEA.bo.numeric75 unique values
0 missing
Xtnumeric36 unique values
0 missing
Eig09_EAnumeric44 unique values
0 missing
Eig10_EAnumeric30 unique values
0 missing
SM03_AEA.dm.numeric44 unique values
0 missing
SM04_AEA.dm.numeric30 unique values
0 missing
ATS2vnumeric86 unique values
0 missing
BBInumeric21 unique values
0 missing
Chi1_EA.bo.numeric68 unique values
0 missing
Eig10_AEA.bo.numeric44 unique values
0 missing
Eig10_EA.bo.numeric45 unique values
0 missing
Eig11_AEA.ri.numeric76 unique values
0 missing
Show all 63 features

62 properties

NumberOfInstances
114
Number of instances (rows) of the dataset.
NumberOfFeatures
63
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
62
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
0.55
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
2.21
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
-0.62
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
8.29
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
255.43
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
0.25
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.07
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
1.43
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
36.58
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
0.23
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
18704.66
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
14.54
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
98.41
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
34.85
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-4.59
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.59
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
3.15
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
0.55
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
9733.06
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
1.79
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
5.68
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
1.98
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
8.6
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
538.63
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-2.25
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0.06
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.37
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-CHEMBL3361
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3361
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3361
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3361
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3361
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3361
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3361
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3361
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3361
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3361
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3361
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3361
0 runs - estimation_procedure: 50 times Clustering
Define a new task