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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4577

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4577

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: CHEMBL4577 (TID: 100853), and it has 76 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)numeric33 unique values
0 missing
molecule_id (row identifier)nominal76 unique values
0 missing
AACnumeric71 unique values
0 missing
AECCnumeric76 unique values
0 missing
ALOGPnumeric76 unique values
0 missing
ALOGP2numeric76 unique values
0 missing
AMRnumeric76 unique values
0 missing
AMWnumeric72 unique values
0 missing
ARRnumeric63 unique values
0 missing
ATS1enumeric72 unique values
0 missing
ATS1inumeric71 unique values
0 missing
ATS1mnumeric72 unique values
0 missing
ATS1pnumeric71 unique values
0 missing
ATS1snumeric71 unique values
0 missing
ATS1vnumeric70 unique values
0 missing
ATS2enumeric72 unique values
0 missing
ATS2inumeric73 unique values
0 missing
ATS2mnumeric74 unique values
0 missing
ATS2pnumeric73 unique values
0 missing
ATS2snumeric76 unique values
0 missing
ATS2vnumeric75 unique values
0 missing
ATS3enumeric76 unique values
0 missing
ATS3inumeric73 unique values
0 missing
ATS3mnumeric73 unique values
0 missing
ATS3pnumeric72 unique values
0 missing
ATS3snumeric70 unique values
0 missing
ATS3vnumeric73 unique values
0 missing
ATS4enumeric74 unique values
0 missing
ATS4inumeric75 unique values
0 missing
ATS4mnumeric72 unique values
0 missing
ATS4pnumeric72 unique values
0 missing
ATS4snumeric75 unique values
0 missing
ATS4vnumeric75 unique values
0 missing
ATS5enumeric74 unique values
0 missing
ATS5inumeric75 unique values
0 missing
ATS5mnumeric74 unique values
0 missing
ATS5pnumeric75 unique values
0 missing
ATS5snumeric75 unique values
0 missing
ATS5vnumeric74 unique values
0 missing
ATS6enumeric72 unique values
0 missing
ATS6inumeric74 unique values
0 missing
ATS6mnumeric73 unique values
0 missing
ATS6pnumeric73 unique values
0 missing
ATS6snumeric75 unique values
0 missing
ATS6vnumeric74 unique values
0 missing
ATS7enumeric75 unique values
0 missing
ATS7inumeric75 unique values
0 missing
ATS7mnumeric75 unique values
0 missing
ATS7pnumeric75 unique values
0 missing
ATS7snumeric74 unique values
0 missing
ATS7vnumeric75 unique values
0 missing
ATS8enumeric73 unique values
0 missing
ATS8inumeric75 unique values
0 missing
ATS8mnumeric75 unique values
0 missing
ATS8pnumeric75 unique values
0 missing
ATS8snumeric76 unique values
0 missing
ATS8vnumeric73 unique values
0 missing
ATSC1enumeric69 unique values
0 missing
ATSC1inumeric72 unique values
0 missing
ATSC1mnumeric74 unique values
0 missing
ATSC1pnumeric75 unique values
0 missing
ATSC1snumeric76 unique values
0 missing
ATSC1vnumeric75 unique values
0 missing
ATSC2enumeric69 unique values
0 missing
ATSC2inumeric73 unique values
0 missing
ATSC2mnumeric75 unique values
0 missing
ATSC2pnumeric75 unique values
0 missing
Show all 67 features

62 properties

NumberOfInstances
76
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.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
MaxKurtosisOfNumericAtts
8.83
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.
Quartile3KurtosisOfNumericAtts
0.15
Third quartile of kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
123.13
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.
Quartile3MeansOfNumericAtts
5.6
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.
PercentageOfNumericFeatures
98.51
Percentage of numeric 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
-1.04
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.49
Percentage of nominal attributes.
Quartile3SkewnessOfNumericAtts
0.38
Third quartile of skewness among attributes of the numeric type.
MaxSkewnessOfNumericAtts
2.54
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.07
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3StdDevOfNumericAtts
0.4
Third quartile of standard deviation of attributes of the numeric type.
MaxStdDevOfNumericAtts
23.19
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.62
First quartile of kurtosis 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.
MinorityClassSize
Number of instances belonging to the least frequent class.
Quartile1MeansOfNumericAtts
4.04
First quartile of means among attributes of the numeric type.
MeanKurtosisOfNumericAtts
0.12
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
6.99
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.05
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0.09
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.25
First quartile of standard deviation of attributes of the numeric type.
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
0.88
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
-0.3
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
0.24
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
4.44
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
1.23
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
0.14
Second quartile (Median) of skewness among attributes of the numeric type.
Quartile2StdDevOfNumericAtts
0.33
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.1
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4577
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4577
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4577
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4577
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4577
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4577
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4577
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4577
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4577
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4577
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4577
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4577
0 runs - estimation_procedure: 50 times Clustering
Define a new task