Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5645

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5645

deactivated ARFF Publicly available Visibility: public Uploaded 15-07-2016 by Noureddin Sadawi
0 likes downloaded by 0 people , 0 total downloads 0 issues 0 downvotes
Issue #Downvotes for this reason By


Loading wiki
Help us complete this description Edit
This dataset contains QSAR data (from ChEMBL version 17) showing activity values (unit is pseudo-pCI50) of several compounds on drug target ChEMBL_ID: CHEMBL5645 (TID: 102414), and it has 523 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)numeric312 unique values
0 missing
molecule_id (row identifier)nominal523 unique values
0 missing
Eig09_EAnumeric249 unique values
0 missing
SM03_AEA.dm.numeric249 unique values
0 missing
Eig09_EA.ed.numeric296 unique values
0 missing
SM04_AEA.ri.numeric296 unique values
0 missing
P_VSA_p_3numeric385 unique values
0 missing
P_VSA_v_3numeric385 unique values
0 missing
piPC02numeric171 unique values
0 missing
SM02_EA.bo.numeric171 unique values
0 missing
Eig06_AEA.ri.numeric299 unique values
0 missing
Eig09_AEA.ed.numeric232 unique values
0 missing
Eig07_EA.ed.numeric281 unique values
0 missing
SM02_AEA.ri.numeric281 unique values
0 missing
Eig09_AEA.ri.numeric317 unique values
0 missing
P_VSA_e_2numeric385 unique values
0 missing
SpMaxA_EAnumeric51 unique values
0 missing
Eig15_AEA.ri.numeric281 unique values
0 missing
SpMaxA_EA.ri.numeric57 unique values
0 missing
Eig10_AEA.bo.numeric242 unique values
0 missing
SpMax2_Bh.m.numeric198 unique values
0 missing
SpMaxA_AEA.ri.numeric69 unique values
0 missing
RDCHInumeric309 unique values
0 missing
SM04_EA.bo.numeric306 unique values
0 missing
Eig10_AEA.ed.numeric247 unique values
0 missing
Eig15_EAnumeric214 unique values
0 missing
Eig15_EA.ri.numeric281 unique values
0 missing
SM09_AEA.dm.numeric214 unique values
0 missing
piPC03numeric255 unique values
0 missing
Eig07_AEA.ed.numeric235 unique values
0 missing
Uinumeric30 unique values
0 missing
Eig11_EA.bo.numeric241 unique values
0 missing
SpMaxA_AEA.ed.numeric93 unique values
0 missing
SM02_EA.ri.numeric291 unique values
0 missing
Eig10_EA.bo.numeric255 unique values
0 missing
GGI10numeric214 unique values
0 missing
X3numeric353 unique values
0 missing
nBMnumeric29 unique values
0 missing
Ucnumeric29 unique values
0 missing
Eig11_AEA.bo.numeric236 unique values
0 missing
Eig12_EA.ed.numeric246 unique values
0 missing
SM07_AEA.ri.numeric246 unique values
0 missing
GGI1numeric24 unique values
0 missing
SpMaxA_AEA.bo.numeric72 unique values
0 missing
GGI7numeric254 unique values
0 missing
P_VSA_i_2numeric384 unique values
0 missing
Eig11_EA.ed.numeric267 unique values
0 missing
SM06_AEA.ri.numeric267 unique values
0 missing
Eta_betanumeric117 unique values
0 missing
SpMax2_Bh.p.numeric163 unique values
0 missing
GGI8numeric269 unique values
0 missing
GMTInumeric370 unique values
0 missing
SMTInumeric372 unique values
0 missing
Eig11_EAnumeric210 unique values
0 missing
SM05_AEA.dm.numeric210 unique values
0 missing
Chi0_EA.ed.numeric352 unique values
0 missing
P_VSA_s_4numeric177 unique values
0 missing
Eig11_AEA.ri.numeric248 unique values
0 missing
Eig11_EA.ri.numeric247 unique values
0 missing
Eta_betaSnumeric73 unique values
0 missing
Eig12_EAnumeric212 unique values
0 missing
SM06_AEA.dm.numeric212 unique values
0 missing
IDETnumeric373 unique values
0 missing
TIC1numeric398 unique values
0 missing
UNIPnumeric163 unique values
0 missing
IDMTnumeric373 unique values
0 missing
Xunumeric364 unique values
0 missing
Show all 67 features

62 properties

NumberOfInstances
523
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.
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
0.13
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
1.24
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
-0.6
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
4.05
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
547.05
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
-0.72
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-0.89
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.49
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
9.88
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
46611.16
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
4.83
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
98.51
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
13.27
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-2.41
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.49
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
2.28
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.01
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
-0.16
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
18838.21
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
0.37
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
2.27
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
1.53
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
2.64
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
1454.6
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-1.23
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
-0.22
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.29
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-CHEMBL5645
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5645
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5645
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5645
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5645
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5645
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5645
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5645
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5645
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5645
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5645
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5645
0 runs - estimation_procedure: 50 times Clustering
Define a new task