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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4442

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4442

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: CHEMBL4442 (TID: 12828), and it has 85 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)numeric18 unique values
0 missing
molecule_id (row identifier)nominal85 unique values
0 missing
Minumeric39 unique values
0 missing
C.numeric68 unique values
0 missing
AACnumeric78 unique values
0 missing
AECCnumeric84 unique values
0 missing
ALOGPnumeric85 unique values
0 missing
ALOGP2numeric85 unique values
0 missing
AMRnumeric85 unique values
0 missing
AMWnumeric80 unique values
0 missing
ARRnumeric64 unique values
0 missing
ATS1enumeric82 unique values
0 missing
ATS1inumeric79 unique values
0 missing
ATS1mnumeric79 unique values
0 missing
ATS1pnumeric80 unique values
0 missing
ATS1snumeric79 unique values
0 missing
ATS1vnumeric77 unique values
0 missing
ATS2enumeric76 unique values
0 missing
ATS2inumeric82 unique values
0 missing
ATS2mnumeric81 unique values
0 missing
ATS2pnumeric79 unique values
0 missing
ATS2snumeric85 unique values
0 missing
ATS2vnumeric84 unique values
0 missing
ATS3enumeric84 unique values
0 missing
ATS3inumeric81 unique values
0 missing
ATS3mnumeric81 unique values
0 missing
ATS3pnumeric82 unique values
0 missing
ATS3snumeric77 unique values
0 missing
ATS3vnumeric81 unique values
0 missing
ATS4enumeric82 unique values
0 missing
ATS4inumeric85 unique values
0 missing
ATS4mnumeric80 unique values
0 missing
ATS4pnumeric80 unique values
0 missing
ATS4snumeric83 unique values
0 missing
ATS4vnumeric83 unique values
0 missing
ATS5enumeric82 unique values
0 missing
ATS5inumeric83 unique values
0 missing
ATS5mnumeric82 unique values
0 missing
ATS5pnumeric83 unique values
0 missing
ATS5snumeric83 unique values
0 missing
ATS5vnumeric83 unique values
0 missing
ATS6enumeric81 unique values
0 missing
ATS6inumeric82 unique values
0 missing
ATS6mnumeric81 unique values
0 missing
ATS6pnumeric84 unique values
0 missing
ATS6snumeric82 unique values
0 missing
ATS6vnumeric82 unique values
0 missing
ATS7enumeric83 unique values
0 missing
ATS7inumeric82 unique values
0 missing
ATS7mnumeric84 unique values
0 missing
ATS7pnumeric84 unique values
0 missing
ATS7snumeric83 unique values
0 missing
ATS7vnumeric82 unique values
0 missing
ATS8enumeric82 unique values
0 missing
ATS8inumeric83 unique values
0 missing
ATS8mnumeric84 unique values
0 missing
ATS8pnumeric82 unique values
0 missing
ATS8snumeric84 unique values
0 missing
ATS8vnumeric82 unique values
0 missing
ATSC1enumeric74 unique values
0 missing
ATSC1inumeric79 unique values
0 missing
ATSC1mnumeric83 unique values
0 missing
ATSC1pnumeric83 unique values
0 missing
ATSC1snumeric85 unique values
0 missing
ATSC1vnumeric84 unique values
0 missing
ATSC2enumeric76 unique values
0 missing
ATSC2inumeric82 unique values
0 missing
Show all 67 features

62 properties

NumberOfInstances
85
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.
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
0.38
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
7.16
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
0.09
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.23
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.48
Average class difference between consecutive instances.
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.
ClassEntropy
Entropy of the target attribute values.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
-0.09
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
0.79
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
0.38
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
4.22
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.
MeanStdDevOfNumericAtts
1.11
Mean standard deviation of 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.
MinAttributeEntropy
Minimal entropy among attributes.
Quartile2SkewnessOfNumericAtts
0.28
Second quartile (Median) of skewness among attributes of the numeric type.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinKurtosisOfNumericAtts
-1.05
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.31
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MaxKurtosisOfNumericAtts
7.92
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
121.74
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
0.46
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
5.23
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-1.04
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
2.66
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.01
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
0.53
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
22.16
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.42
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
0.37
Third quartile of standard deviation of attributes of the numeric type.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4442
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4442
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4442
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4442
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4442
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4442
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4442
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4442
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4442
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4442
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4442
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4442
0 runs - estimation_procedure: 50 times Clustering
Define a new task