Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293198

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293198

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: CHEMBL1293198 (TID: 103645), and it has 16 rows and 56 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.

58 features

pXC50 (target)numeric12 unique values
0 missing
molecule_id (row identifier)nominal16 unique values
0 missing
Eig10_AEA.dm.numeric15 unique values
0 missing
AACnumeric10 unique values
0 missing
AECCnumeric6 unique values
0 missing
ALOGPnumeric14 unique values
0 missing
ALOGP2numeric14 unique values
0 missing
AMRnumeric14 unique values
0 missing
AMWnumeric14 unique values
0 missing
ARRnumeric5 unique values
0 missing
ATS1enumeric14 unique values
0 missing
ATS1inumeric14 unique values
0 missing
ATS1mnumeric14 unique values
0 missing
ATS1pnumeric14 unique values
0 missing
ATS1snumeric14 unique values
0 missing
ATS1vnumeric14 unique values
0 missing
ATS2enumeric14 unique values
0 missing
ATS2inumeric14 unique values
0 missing
ATS2mnumeric14 unique values
0 missing
ATS2pnumeric13 unique values
0 missing
ATS2snumeric14 unique values
0 missing
ATS2vnumeric14 unique values
0 missing
ATS3enumeric14 unique values
0 missing
ATS3inumeric14 unique values
0 missing
ATS3mnumeric9 unique values
0 missing
ATS3pnumeric14 unique values
0 missing
ATS3snumeric13 unique values
0 missing
ATS3vnumeric13 unique values
0 missing
ATS4enumeric15 unique values
0 missing
ATS4inumeric14 unique values
0 missing
ATS4mnumeric16 unique values
0 missing
ATS4pnumeric16 unique values
0 missing
ATS4snumeric16 unique values
0 missing
ATS4vnumeric16 unique values
0 missing
ATS5enumeric14 unique values
0 missing
ATS5inumeric14 unique values
0 missing
ATS5mnumeric14 unique values
0 missing
ATS5pnumeric16 unique values
0 missing
ATS5snumeric14 unique values
0 missing
ATS5vnumeric16 unique values
0 missing
ATS6enumeric16 unique values
0 missing
ATS6inumeric16 unique values
0 missing
ATS6mnumeric16 unique values
0 missing
ATS6pnumeric16 unique values
0 missing
ATS6snumeric16 unique values
0 missing
ATS6vnumeric16 unique values
0 missing
ATS7enumeric15 unique values
0 missing
ATS7inumeric14 unique values
0 missing
ATS7mnumeric15 unique values
0 missing
ATS7pnumeric16 unique values
0 missing
ATS7snumeric16 unique values
0 missing
ATS7vnumeric15 unique values
0 missing
ATS8enumeric16 unique values
0 missing
ATS8inumeric16 unique values
0 missing
ATS8mnumeric16 unique values
0 missing
ATS8pnumeric16 unique values
0 missing
ATS8snumeric16 unique values
0 missing
ATS8vnumeric16 unique values
0 missing
Show all 58 features

62 properties

NumberOfInstances
16
Number of instances (rows) of the dataset.
NumberOfFeatures
58
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
57
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
Quartile2KurtosisOfNumericAtts
6.26
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
3.63
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2MeansOfNumericAtts
3.86
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
1.55
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
0.34
Mean standard deviation of attributes of the numeric type.
Quartile2SkewnessOfNumericAtts
1.5
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
0.16
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-0.85
Minimum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
0.48
Minimum of means among attributes of the numeric type.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
MaxKurtosisOfNumericAtts
14.49
Maximum kurtosis 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
10.86
Third quartile of kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
86.22
Maximum of means among attributes of the numeric type.
MinNominalAttDistinctValues
The minimal number of distinct values among attributes of the nominal type.
PercentageOfNumericFeatures
98.28
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
4.55
Third quartile of means among attributes of the numeric type.
MaxMutualInformation
Maximum mutual information between the nominal attributes and the target attribute.
MinSkewnessOfNumericAtts
-3.56
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.72
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.
MinStdDevOfNumericAtts
0.04
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
3.04
Third quartile of skewness among attributes of the numeric type.
MaxSkewnessOfNumericAtts
3.72
Maximum skewness among attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
0.5
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
0.21
Third quartile of standard deviation of attributes of the numeric type.
MaxStdDevOfNumericAtts
4.23
Maximum standard deviation of attributes of the numeric type.
MinorityClassSize
Number of instances belonging to the least frequent class.
Quartile1MeansOfNumericAtts
3.46
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
5.96
Mean kurtosis among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
0.54
First quartile of skewness among attributes of the numeric type.
MeanMeansOfNumericAtts
5.56
Mean of means among attributes of the numeric type.
Quartile1StdDevOfNumericAtts
0.09
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
-0.16
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.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293198
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293198
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293198
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293198
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293198
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293198
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293198
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293198
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293198
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293198
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293198
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293198
0 runs - estimation_procedure: 50 times Clustering
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