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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4187

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4187

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: CHEMBL4187 (TID: 18072), and it has 97 rows and 63 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.

65 features

pXC50 (target)numeric77 unique values
0 missing
molecule_id (row identifier)nominal97 unique values
0 missing
H.052numeric6 unique values
0 missing
Eig03_EA.ri.numeric80 unique values
0 missing
Eig03_EA.dm.numeric19 unique values
0 missing
SpMax4_Bh.p.numeric84 unique values
0 missing
SpMax4_Bh.v.numeric84 unique values
0 missing
Eig04_AEA.dm.numeric67 unique values
0 missing
P_VSA_i_3numeric68 unique values
0 missing
GATS8enumeric90 unique values
0 missing
SpMin6_Bh.m.numeric50 unique values
0 missing
AACnumeric77 unique values
0 missing
AECCnumeric79 unique values
0 missing
ALOGPnumeric89 unique values
0 missing
ALOGP2numeric89 unique values
0 missing
AMRnumeric89 unique values
0 missing
AMWnumeric81 unique values
0 missing
ARRnumeric36 unique values
0 missing
ATS1enumeric80 unique values
0 missing
ATS1inumeric77 unique values
0 missing
ATS1mnumeric79 unique values
0 missing
ATS1pnumeric80 unique values
0 missing
ATS1snumeric86 unique values
0 missing
ATS1vnumeric79 unique values
0 missing
ATS2enumeric85 unique values
0 missing
ATS2inumeric85 unique values
0 missing
ATS2mnumeric84 unique values
0 missing
ATS2pnumeric81 unique values
0 missing
ATS2snumeric91 unique values
0 missing
ATS2vnumeric82 unique values
0 missing
ATS3enumeric85 unique values
0 missing
ATS3inumeric89 unique values
0 missing
ATS3mnumeric89 unique values
0 missing
ATS3pnumeric88 unique values
0 missing
ATS3snumeric92 unique values
0 missing
ATS3vnumeric91 unique values
0 missing
ATS4enumeric85 unique values
0 missing
ATS4inumeric91 unique values
0 missing
ATS4mnumeric91 unique values
0 missing
ATS4pnumeric87 unique values
0 missing
ATS4snumeric89 unique values
0 missing
ATS4vnumeric90 unique values
0 missing
ATS5enumeric91 unique values
0 missing
ATS5inumeric89 unique values
0 missing
ATS5mnumeric90 unique values
0 missing
ATS5pnumeric89 unique values
0 missing
ATS5snumeric91 unique values
0 missing
ATS5vnumeric92 unique values
0 missing
ATS6enumeric95 unique values
0 missing
ATS6inumeric91 unique values
0 missing
ATS6mnumeric93 unique values
0 missing
ATS6pnumeric90 unique values
0 missing
ATS6snumeric93 unique values
0 missing
ATS6vnumeric90 unique values
0 missing
ATS7enumeric91 unique values
0 missing
ATS7inumeric89 unique values
0 missing
ATS7mnumeric88 unique values
0 missing
ATS7pnumeric92 unique values
0 missing
ATS7snumeric92 unique values
0 missing
ATS7vnumeric93 unique values
0 missing
ATS8enumeric88 unique values
0 missing
ATS8inumeric86 unique values
0 missing
ATS8mnumeric92 unique values
0 missing
ATS8pnumeric92 unique values
0 missing
ATS8snumeric89 unique values
0 missing
Show all 65 features

62 properties

NumberOfInstances
97
Number of instances (rows) of the dataset.
NumberOfFeatures
65
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
64
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
PercentageOfNumericFeatures
98.46
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
4.74
Third quartile of means 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.
PercentageOfSymbolicFeatures
1.54
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-3.1
Minimum skewness among attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
-0.19
Third quartile of skewness among attributes of the numeric type.
MaxSkewnessOfNumericAtts
1.42
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.13
Minimum standard deviation of attributes of the numeric type.
Quartile1KurtosisOfNumericAtts
0.71
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
0.39
Third quartile of standard deviation of attributes of the numeric type.
MaxStdDevOfNumericAtts
63.21
Maximum 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.
Quartile1MeansOfNumericAtts
3.4
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.
MeanAttributeEntropy
Average entropy of the attributes.
NumberOfBinaryFeatures
0
Number of binary attributes.
Quartile1MutualInformation
First quartile of mutual information between the nominal attributes and the target attribute.
MeanKurtosisOfNumericAtts
2.27
Mean kurtosis among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.75
First quartile of skewness among attributes of the numeric type.
MeanMeansOfNumericAtts
9.26
Mean of means among attributes of the numeric type.
Quartile1StdDevOfNumericAtts
0.21
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.32
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile2AttributeEntropy
Second quartile (Median) of entropy among 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.
Quartile2KurtosisOfNumericAtts
1.37
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
0.67
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2MeansOfNumericAtts
3.82
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.
MeanSkewnessOfNumericAtts
-0.52
Mean skewness among 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.
MeanStdDevOfNumericAtts
1.67
Mean standard deviation of attributes of the numeric type.
Quartile2SkewnessOfNumericAtts
-0.52
Second quartile (Median) of skewness among attributes of the numeric type.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinAttributeEntropy
Minimal entropy among attributes.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.29
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-0.66
Minimum kurtosis among attributes of the numeric type.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
MaxKurtosisOfNumericAtts
19.77
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
0.39
Minimum of means among attributes of the numeric type.
PercentageOfMissingValues
0
Percentage of missing values.
Quartile3KurtosisOfNumericAtts
2.35
Third quartile of kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
239.14
Maximum of means among attributes of the numeric type.
MinMutualInformation
Minimal mutual information between the nominal attributes and the target attribute.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4187
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4187
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4187
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4187
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4187
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4187
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4187
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4187
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4187
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4187
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4187
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4187
0 runs - estimation_procedure: 50 times Clustering
Define a new task