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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4660

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4660

deactivated ARFF Publicly available Visibility: public Uploaded 15-07-2016 by unknown
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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: CHEMBL4660 (TID: 100622), and it has 24 rows and 56 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.

58 features

pXC50 (target)numeric16 unique values
0 missing
SM05_AEA.bo.numeric21 unique values
0 missing
Eig08_EA.bo.numeric19 unique values
0 missing
SM06_AEA.bo.numeric23 unique values
0 missing
SM07_AEA.bo.numeric23 unique values
0 missing
SM08_AEA.bo.numeric23 unique values
0 missing
SpAD_EA.bo.numeric23 unique values
0 missing
MATS7snumeric24 unique values
0 missing
Eig02_EA.bo.numeric20 unique values
0 missing
GATS2vnumeric18 unique values
0 missing
MATS6enumeric23 unique values
0 missing
piPC06numeric23 unique values
0 missing
SM03_EA.bo.numeric12 unique values
0 missing
SM12_AEA.ri.numeric20 unique values
0 missing
Xindexnumeric17 unique values
0 missing
AACnumeric18 unique values
0 missing
AECCnumeric21 unique values
0 missing
ALOGPnumeric19 unique values
0 missing
ALOGP2numeric19 unique values
0 missing
AMRnumeric19 unique values
0 missing
AMWnumeric19 unique values
0 missing
ARRnumeric13 unique values
0 missing
ATS1enumeric19 unique values
0 missing
ATS1inumeric15 unique values
0 missing
ATS1mnumeric19 unique values
0 missing
ATS1pnumeric18 unique values
0 missing
ATS1snumeric21 unique values
0 missing
ATS1vnumeric19 unique values
0 missing
ATS2enumeric19 unique values
0 missing
SM05_EA.bo.numeric19 unique values
0 missing
MATS8mnumeric23 unique values
0 missing
Eig03_EA.bo.numeric23 unique values
0 missing
Eta_betaPnumeric8 unique values
0 missing
nBMnumeric5 unique values
0 missing
nCsp2numeric5 unique values
0 missing
piIDnumeric20 unique values
0 missing
piPC02numeric16 unique values
0 missing
piPC03numeric21 unique values
0 missing
piPC04numeric23 unique values
0 missing
piPC05numeric22 unique values
0 missing
piPC09numeric23 unique values
0 missing
piPC10numeric23 unique values
0 missing
SM02_EA.bo.numeric16 unique values
0 missing
SM04_EA.bo.numeric21 unique values
0 missing
molecule_id (row identifier)nominal24 unique values
0 missing
SM06_EA.bo.numeric22 unique values
0 missing
SM13_AEA.ri.numeric23 unique values
0 missing
Ucnumeric5 unique values
0 missing
Uinumeric4 unique values
0 missing
GATS5pnumeric23 unique values
0 missing
MATS5pnumeric22 unique values
0 missing
Eig02_AEA.bo.numeric21 unique values
0 missing
Eig05_AEA.bo.numeric18 unique values
0 missing
GATS8mnumeric24 unique values
0 missing
SpMin1_Bh.i.numeric13 unique values
0 missing
Eig05_AEA.ri.numeric18 unique values
0 missing
Eig05_EA.ri.numeric18 unique values
0 missing
Eig08_AEA.bo.numeric19 unique values
0 missing
Show all 58 features

62 properties

NumberOfInstances
24
Number of instances (rows) of the dataset.
NumberOfFeatures
58
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
57
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
98.28
Percentage of numeric attributes.
PercentageOfSymbolicFeatures
1.72
Percentage of nominal attributes.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile1KurtosisOfNumericAtts
-0.56
First quartile of kurtosis among attributes of the numeric type.
Quartile1MeansOfNumericAtts
2.42
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
-0.95
First quartile of skewness among attributes of the numeric type.
Quartile1StdDevOfNumericAtts
0.14
First quartile of standard deviation of attributes of the numeric type.
Quartile2AttributeEntropy
Second quartile (Median) of entropy among attributes.
Quartile2KurtosisOfNumericAtts
0.53
Second quartile (Median) of kurtosis among attributes of the numeric type.
Quartile2MeansOfNumericAtts
4.08
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
-0.57
Second quartile (Median) of skewness among attributes of the numeric type.
Quartile2StdDevOfNumericAtts
0.21
Second quartile (Median) of standard deviation of attributes of the numeric type.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
Quartile3KurtosisOfNumericAtts
2.25
Third quartile of kurtosis among attributes of the numeric type.
Quartile3MeansOfNumericAtts
7.66
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
0.17
Third quartile of skewness among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
0.45
Third quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.51
Average class difference between consecutive instances.
MeanMeansOfNumericAtts
6.91
Mean of means among attributes of the numeric type.
ClassEntropy
Entropy of the target attribute values.
Dimensionality
2.42
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
12.06
Maximum kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
73.33
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
2.98
Maximum skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
7.59
Maximum standard deviation of attributes of the numeric type.
MeanAttributeEntropy
Average entropy of the attributes.
MeanKurtosisOfNumericAtts
1.33
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
-0.18
Mean skewness among attributes of the numeric type.
MeanStdDevOfNumericAtts
0.67
Mean standard deviation of attributes of the numeric type.
MinAttributeEntropy
Minimal entropy among attributes.
MinKurtosisOfNumericAtts
-2
Minimum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-0.23
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
-1.57
Minimum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.03
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-CHEMBL4660
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4660
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4660
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4660
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4660
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4660
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4660
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4660
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4660
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4660
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4660
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4660
0 runs - estimation_procedure: 50 times Clustering
Define a new task