Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4033

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4033

deactivated ARFF Publicly available Visibility: public Uploaded 14-07-2016 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: CHEMBL4033 (TID: 11346), and it has 133 rows and 60 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.

62 features

pXC50 (target)numeric68 unique values
0 missing
molecule_id (row identifier)nominal133 unique values
0 missing
SpMax1_Bh.v.numeric45 unique values
0 missing
piPC06numeric77 unique values
0 missing
piPC07numeric74 unique values
0 missing
Eta_betaPnumeric12 unique values
0 missing
Eta_Fnumeric133 unique values
0 missing
piPC09numeric78 unique values
0 missing
piPC10numeric80 unique values
0 missing
Uinumeric10 unique values
0 missing
SpMax1_Bh.p.numeric19 unique values
0 missing
piPC08numeric78 unique values
0 missing
SpMax2_Bh.m.numeric77 unique values
0 missing
AMRnumeric125 unique values
0 missing
ATS4vnumeric118 unique values
0 missing
SpMax2_Bh.p.numeric82 unique values
0 missing
Eta_betanumeric39 unique values
0 missing
Eta_FLnumeric114 unique values
0 missing
PCDnumeric61 unique values
0 missing
piPC03numeric53 unique values
0 missing
piPC04numeric66 unique values
0 missing
piPC05numeric73 unique values
0 missing
Eig07_AEA.bo.numeric69 unique values
0 missing
Eig07_EA.bo.numeric78 unique values
0 missing
P_VSA_m_2numeric115 unique values
0 missing
SM03_AEA.bo.numeric59 unique values
0 missing
Eig11_AEA.dm.numeric56 unique values
0 missing
GGI8numeric67 unique values
0 missing
Chi0_EA.ri.numeric129 unique values
0 missing
Eig01_EA.ri.numeric75 unique values
0 missing
Eta_alphanumeric68 unique values
0 missing
SpDiam_EA.ri.numeric76 unique values
0 missing
SpMax_EA.ri.numeric75 unique values
0 missing
S0Knumeric44 unique values
0 missing
NaasCnumeric7 unique values
0 missing
SM06_EA.bo.numeric67 unique values
0 missing
Eig04_AEA.ed.numeric64 unique values
0 missing
Eig01_EA.bo.numeric5 unique values
0 missing
Eig02_EA.bo.numeric42 unique values
0 missing
SM11_AEA.ri.numeric5 unique values
0 missing
SM12_AEA.ri.numeric42 unique values
0 missing
SpAD_AEA.dm.numeric123 unique values
0 missing
SpDiam_EA.bo.numeric5 unique values
0 missing
SpMax7_Bh.m.numeric82 unique values
0 missing
SpMax_EA.bo.numeric5 unique values
0 missing
X0solnumeric53 unique values
0 missing
Eta_betaP_Anumeric30 unique values
0 missing
piIDnumeric65 unique values
0 missing
SM05_EA.bo.numeric53 unique values
0 missing
SpMAD_AEA.dm.numeric92 unique values
0 missing
ATS5vnumeric115 unique values
0 missing
SM11_EA.ri.numeric119 unique values
0 missing
SM12_EA.ri.numeric123 unique values
0 missing
SM13_EA.ri.numeric118 unique values
0 missing
SM14_EA.ri.numeric117 unique values
0 missing
SM15_EA.ri.numeric125 unique values
0 missing
SpMax8_Bh.m.numeric61 unique values
0 missing
X1vnumeric127 unique values
0 missing
Eig12_AEA.dm.numeric58 unique values
0 missing
Eig10_AEA.bo.numeric44 unique values
0 missing
SM02_AEA.bo.numeric52 unique values
0 missing
SM07_EA.bo.numeric61 unique values
0 missing
Show all 62 features

62 properties

NumberOfInstances
133
Number of instances (rows) of the dataset.
NumberOfFeatures
62
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
61
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
3.83
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
11.83
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
14.29
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.45
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.1
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.4
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
0.36
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
0.47
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
-1.18
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
5.89
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
1.3
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
-0.08
Second quartile (Median) of skewness among attributes of the numeric type.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinKurtosisOfNumericAtts
-1.35
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.2
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MaxKurtosisOfNumericAtts
114.51
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
0.56
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
162.92
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
2.13
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
98.39
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
12.09
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-10.5
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.61
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
3.56
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
0.18
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
23.11
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.1
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
0.62
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-CHEMBL4033
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4033
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4033
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4033
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4033
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4033
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4033
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4033
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4033
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4033
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4033
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4033
0 runs - estimation_procedure: 50 times Clustering
Define a new task