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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4924

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4924

deactivated ARFF Publicly available Visibility: public Uploaded 15-07-2016 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: CHEMBL4924 (TID: 10939), and it has 81 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)numeric22 unique values
0 missing
molecule_id (row identifier)nominal81 unique values
0 missing
Eta_betaS_Anumeric51 unique values
0 missing
AACnumeric75 unique values
0 missing
AECCnumeric81 unique values
0 missing
ALOGPnumeric81 unique values
0 missing
ALOGP2numeric81 unique values
0 missing
AMRnumeric81 unique values
0 missing
AMWnumeric77 unique values
0 missing
ARRnumeric65 unique values
0 missing
ATS1enumeric77 unique values
0 missing
ATS1inumeric76 unique values
0 missing
ATS1mnumeric76 unique values
0 missing
ATS1pnumeric76 unique values
0 missing
ATS1snumeric76 unique values
0 missing
ATS1vnumeric75 unique values
0 missing
ATS2enumeric74 unique values
0 missing
ATS2inumeric78 unique values
0 missing
ATS2mnumeric78 unique values
0 missing
ATS2pnumeric77 unique values
0 missing
ATS2snumeric81 unique values
0 missing
ATS2vnumeric80 unique values
0 missing
ATS3enumeric80 unique values
0 missing
ATS3inumeric77 unique values
0 missing
ATS3mnumeric77 unique values
0 missing
ATS3pnumeric77 unique values
0 missing
ATS3snumeric75 unique values
0 missing
ATS3vnumeric78 unique values
0 missing
ATS4enumeric78 unique values
0 missing
ATS4inumeric81 unique values
0 missing
ATS4mnumeric76 unique values
0 missing
ATS4pnumeric77 unique values
0 missing
ATS4snumeric80 unique values
0 missing
ATS4vnumeric80 unique values
0 missing
ATS5enumeric79 unique values
0 missing
ATS5inumeric79 unique values
0 missing
ATS5mnumeric79 unique values
0 missing
ATS5pnumeric79 unique values
0 missing
ATS5snumeric79 unique values
0 missing
ATS5vnumeric79 unique values
0 missing
ATS6enumeric77 unique values
0 missing
ATS6inumeric78 unique values
0 missing
ATS6mnumeric77 unique values
0 missing
ATS6pnumeric80 unique values
0 missing
ATS6snumeric78 unique values
0 missing
ATS6vnumeric78 unique values
0 missing
ATS7enumeric79 unique values
0 missing
ATS7inumeric78 unique values
0 missing
ATS7mnumeric80 unique values
0 missing
ATS7pnumeric80 unique values
0 missing
ATS7snumeric78 unique values
0 missing
ATS7vnumeric79 unique values
0 missing
ATS8enumeric78 unique values
0 missing
ATS8inumeric80 unique values
0 missing
ATS8mnumeric79 unique values
0 missing
ATS8pnumeric80 unique values
0 missing
ATS8snumeric80 unique values
0 missing
ATS8vnumeric79 unique values
0 missing
ATSC1enumeric70 unique values
0 missing
ATSC1inumeric75 unique values
0 missing
ATSC1mnumeric79 unique values
0 missing
ATSC1pnumeric80 unique values
0 missing
ATSC1snumeric81 unique values
0 missing
ATSC1vnumeric80 unique values
0 missing
ATSC2enumeric73 unique values
0 missing
ATSC2inumeric78 unique values
0 missing
ATSC2mnumeric80 unique values
0 missing
Show all 67 features

62 properties

NumberOfInstances
81
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
0.83
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
-0.23
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
0.34
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
4.23
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
1.17
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
0.19
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.07
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.32
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
30.54
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
0.11
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
123.03
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
0.25
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
5.18
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-1.08
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
5.17
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
0.44
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
22.6
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.61
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
0.38
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
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.
MeanKurtosisOfNumericAtts
0.62
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
6.87
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.02
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0.77
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.24
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-CHEMBL4924
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4924
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4924
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4924
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4924
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4924
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4924
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4924
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4924
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4924
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4924
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4924
0 runs - estimation_procedure: 50 times Clustering
Define a new task