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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2381

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2381

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: CHEMBL2381 (TID: 11601), and it has 23 rows and 112 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.

114 features

pXC50 (target)numeric14 unique values
0 missing
molecule_id (row identifier)nominal23 unique values
0 missing
GATS5vnumeric20 unique values
0 missing
AACnumeric14 unique values
0 missing
AECCnumeric18 unique values
0 missing
ALOGPnumeric19 unique values
0 missing
ALOGP2numeric19 unique values
0 missing
AMRnumeric19 unique values
0 missing
AMWnumeric15 unique values
0 missing
ARRnumeric12 unique values
0 missing
ATS1enumeric15 unique values
0 missing
ATS1inumeric15 unique values
0 missing
ATS1mnumeric13 unique values
0 missing
ATS1pnumeric15 unique values
0 missing
ATS1snumeric15 unique values
0 missing
ATS1vnumeric15 unique values
0 missing
ATS2enumeric16 unique values
0 missing
ATS2inumeric16 unique values
0 missing
ATS2mnumeric15 unique values
0 missing
ATS2pnumeric16 unique values
0 missing
ATS2snumeric20 unique values
0 missing
ATS2vnumeric16 unique values
0 missing
ATS3enumeric18 unique values
0 missing
ATS3inumeric19 unique values
0 missing
ATS3mnumeric18 unique values
0 missing
ATS3pnumeric19 unique values
0 missing
ATS3snumeric22 unique values
0 missing
ATS3vnumeric18 unique values
0 missing
ATS4enumeric19 unique values
0 missing
ATS4inumeric20 unique values
0 missing
ATS4mnumeric21 unique values
0 missing
ATS4pnumeric22 unique values
0 missing
ATS4snumeric22 unique values
0 missing
ATS4vnumeric22 unique values
0 missing
ATS5enumeric20 unique values
0 missing
ATS5inumeric22 unique values
0 missing
ATS5mnumeric22 unique values
0 missing
ATS5pnumeric21 unique values
0 missing
ATS5snumeric20 unique values
0 missing
ATS5vnumeric21 unique values
0 missing
ATS6enumeric21 unique values
0 missing
ATS6inumeric21 unique values
0 missing
ATS6mnumeric22 unique values
0 missing
ATS6pnumeric22 unique values
0 missing
ATS6snumeric21 unique values
0 missing
ATS6vnumeric21 unique values
0 missing
ATS7enumeric21 unique values
0 missing
ATS7inumeric22 unique values
0 missing
ATS7mnumeric22 unique values
0 missing
ATS7pnumeric22 unique values
0 missing
ATS7snumeric22 unique values
0 missing
ATS7vnumeric22 unique values
0 missing
ATS8enumeric22 unique values
0 missing
ATS8inumeric22 unique values
0 missing
ATS8mnumeric22 unique values
0 missing
ATS8pnumeric22 unique values
0 missing
ATS8snumeric22 unique values
0 missing
ATS8vnumeric21 unique values
0 missing
ATSC1enumeric14 unique values
0 missing
ATSC1inumeric15 unique values
0 missing
ATSC1mnumeric15 unique values
0 missing
ATSC1pnumeric15 unique values
0 missing
ATSC1snumeric18 unique values
0 missing
ATSC1vnumeric15 unique values
0 missing
ATSC2enumeric13 unique values
0 missing
ATSC2inumeric16 unique values
0 missing
ATSC2mnumeric16 unique values
0 missing
ATSC2pnumeric16 unique values
0 missing
ATSC2snumeric22 unique values
0 missing
ATSC2vnumeric16 unique values
0 missing
ATSC3enumeric18 unique values
0 missing
ATSC3inumeric19 unique values
0 missing
ATSC3mnumeric19 unique values
0 missing
ATSC3pnumeric19 unique values
0 missing
ATSC3snumeric22 unique values
0 missing
ATSC3vnumeric19 unique values
0 missing
ATSC4enumeric20 unique values
0 missing
ATSC4inumeric22 unique values
0 missing
ATSC4mnumeric22 unique values
0 missing
ATSC4pnumeric22 unique values
0 missing
ATSC4snumeric22 unique values
0 missing
ATSC4vnumeric22 unique values
0 missing
ATSC5enumeric21 unique values
0 missing
ATSC5inumeric22 unique values
0 missing
ATSC5mnumeric22 unique values
0 missing
ATSC5pnumeric22 unique values
0 missing
ATSC5snumeric22 unique values
0 missing
ATSC5vnumeric22 unique values
0 missing
ATSC6enumeric21 unique values
0 missing
ATSC6inumeric20 unique values
0 missing
ATSC6mnumeric22 unique values
0 missing
ATSC6pnumeric22 unique values
0 missing
ATSC6snumeric22 unique values
0 missing
ATSC6vnumeric22 unique values
0 missing
ATSC7enumeric21 unique values
0 missing
ATSC7inumeric21 unique values
0 missing
ATSC7mnumeric22 unique values
0 missing
ATSC7pnumeric22 unique values
0 missing
ATSC7snumeric22 unique values
0 missing
ATSC7vnumeric22 unique values
0 missing
ATSC8enumeric21 unique values
0 missing
ATSC8inumeric22 unique values
0 missing
ATSC8mnumeric21 unique values
0 missing
ATSC8pnumeric22 unique values
0 missing
ATSC8snumeric22 unique values
0 missing
ATSC8vnumeric22 unique values
0 missing
BACnumeric12 unique values
0 missing
BBInumeric11 unique values
0 missing
BIC0numeric14 unique values
0 missing
BIC1numeric18 unique values
0 missing
BIC2numeric21 unique values
0 missing
BIC3numeric21 unique values
0 missing
BIC4numeric18 unique values
0 missing
BIC5numeric16 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
23
Number of instances (rows) of the dataset.
NumberOfFeatures
114
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
113
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
4.96
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
5.59
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
1.57
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
4.81
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
2.01
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
1.7
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.19
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.29
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
18.24
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
0.06
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
108.12
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
10.71
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
99.12
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
11.99
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-3.55
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.88
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
4.08
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
2.72
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
19.45
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
0.94
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
2.61
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
3.44
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
6.23
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
9.96
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
0.59
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.17
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-CHEMBL2381
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2381
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2381
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2381
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2381
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2381
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2381
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2381
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2381
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2381
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2381
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2381
0 runs - estimation_procedure: 50 times Clustering
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