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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5275

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5275

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: CHEMBL5275 (TID: 100907), and it has 80 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)numeric7 unique values
0 missing
molecule_id (row identifier)nominal80 unique values
0 missing
AACnumeric74 unique values
0 missing
AECCnumeric80 unique values
0 missing
ALOGPnumeric80 unique values
0 missing
ALOGP2numeric80 unique values
0 missing
AMRnumeric80 unique values
0 missing
AMWnumeric76 unique values
0 missing
ARRnumeric64 unique values
0 missing
ATS1enumeric76 unique values
0 missing
ATS1inumeric75 unique values
0 missing
ATS1mnumeric75 unique values
0 missing
ATS1pnumeric75 unique values
0 missing
ATS1snumeric75 unique values
0 missing
ATS1vnumeric74 unique values
0 missing
ATS2enumeric73 unique values
0 missing
ATS2inumeric77 unique values
0 missing
ATS2mnumeric78 unique values
0 missing
ATS2pnumeric76 unique values
0 missing
ATS2snumeric80 unique values
0 missing
ATS2vnumeric79 unique values
0 missing
ATS3enumeric79 unique values
0 missing
ATS3inumeric76 unique values
0 missing
ATS3mnumeric76 unique values
0 missing
ATS3pnumeric77 unique values
0 missing
ATS3snumeric74 unique values
0 missing
ATS3vnumeric77 unique values
0 missing
ATS4enumeric77 unique values
0 missing
ATS4inumeric80 unique values
0 missing
ATS4mnumeric75 unique values
0 missing
ATS4pnumeric76 unique values
0 missing
ATS4snumeric79 unique values
0 missing
ATS4vnumeric79 unique values
0 missing
ATS5enumeric78 unique values
0 missing
ATS5inumeric78 unique values
0 missing
ATS5mnumeric78 unique values
0 missing
ATS5pnumeric78 unique values
0 missing
ATS5snumeric79 unique values
0 missing
ATS5vnumeric78 unique values
0 missing
ATS6enumeric76 unique values
0 missing
ATS6inumeric77 unique values
0 missing
ATS6mnumeric76 unique values
0 missing
ATS6pnumeric79 unique values
0 missing
ATS6snumeric77 unique values
0 missing
ATS6vnumeric77 unique values
0 missing
ATS7enumeric78 unique values
0 missing
ATS7inumeric77 unique values
0 missing
ATS7mnumeric79 unique values
0 missing
ATS7pnumeric79 unique values
0 missing
ATS7snumeric78 unique values
0 missing
ATS7vnumeric78 unique values
0 missing
ATS8enumeric77 unique values
0 missing
ATS8inumeric79 unique values
0 missing
ATS8mnumeric79 unique values
0 missing
ATS8pnumeric79 unique values
0 missing
ATS8snumeric79 unique values
0 missing
ATS8vnumeric78 unique values
0 missing
ATSC1enumeric69 unique values
0 missing
ATSC1inumeric75 unique values
0 missing
ATSC1mnumeric78 unique values
0 missing
ATSC1pnumeric79 unique values
0 missing
ATSC1snumeric80 unique values
0 missing
ATSC1vnumeric79 unique values
0 missing
ATSC2enumeric72 unique values
0 missing
ATSC2inumeric76 unique values
0 missing
ATSC2mnumeric79 unique values
0 missing
ATSC2pnumeric79 unique values
0 missing
Show all 67 features

62 properties

NumberOfInstances
80
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.
PercentageOfNumericFeatures
98.51
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
5.39
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
1.49
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
-1.01
Minimum skewness among attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
0.48
Third quartile of skewness among attributes of the numeric type.
MaxSkewnessOfNumericAtts
4.25
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.08
Minimum standard deviation of attributes of the numeric type.
Quartile1KurtosisOfNumericAtts
-0.58
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
22.78
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
4.03
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
0.43
Mean kurtosis among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
0.03
First quartile of skewness among attributes of the numeric type.
MeanMeansOfNumericAtts
6.96
Mean of means among attributes of the numeric type.
Quartile1StdDevOfNumericAtts
0.24
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.8
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
-0.2
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
0.84
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2MeansOfNumericAtts
4.43
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
0.37
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
1.21
Mean standard deviation of attributes of the numeric type.
Quartile2SkewnessOfNumericAtts
0.26
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
0.33
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.09
Minimum kurtosis among attributes of the numeric type.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
MaxKurtosisOfNumericAtts
17.87
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
0.11
Minimum of means among attributes of the numeric type.
PercentageOfMissingValues
0
Percentage of missing values.
Quartile3KurtosisOfNumericAtts
0.28
Third quartile of kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
122.35
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-CHEMBL5275
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5275
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5275
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5275
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5275
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5275
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5275
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5275
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5275
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5275
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5275
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5275
0 runs - estimation_procedure: 50 times Clustering
Define a new task