Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2311235

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2311235

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: CHEMBL2311235 (TID: 105588), and it has 24 rows and 116 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.

118 features

pXC50 (target)numeric20 unique values
0 missing
molecule_id (row identifier)nominal24 unique values
0 missing
GATS1inumeric23 unique values
0 missing
ATSC2snumeric24 unique values
0 missing
ATSC3enumeric24 unique values
0 missing
ATSC6snumeric24 unique values
0 missing
ATSC8enumeric22 unique values
0 missing
ATSC2enumeric23 unique values
0 missing
ATSC6enumeric23 unique values
0 missing
ATSC8snumeric24 unique values
0 missing
ATSC3snumeric24 unique values
0 missing
ATSC7mnumeric24 unique values
0 missing
MATS1inumeric21 unique values
0 missing
MATS1pnumeric22 unique values
0 missing
GATS8enumeric24 unique values
0 missing
ATSC4snumeric24 unique values
0 missing
IC1numeric21 unique values
0 missing
nHetnumeric5 unique values
0 missing
P_VSA_LogP_4numeric13 unique values
0 missing
AACnumeric22 unique values
0 missing
AECCnumeric14 unique values
0 missing
ALOGPnumeric23 unique values
0 missing
ALOGP2numeric23 unique values
0 missing
AMRnumeric23 unique values
0 missing
AMWnumeric22 unique values
0 missing
ARRnumeric13 unique values
0 missing
ATS1enumeric23 unique values
0 missing
ATS1inumeric23 unique values
0 missing
ATS1mnumeric23 unique values
0 missing
ATS1pnumeric23 unique values
0 missing
ATS1snumeric24 unique values
0 missing
ATS1vnumeric23 unique values
0 missing
ATS2enumeric22 unique values
0 missing
ATS2inumeric22 unique values
0 missing
ATS2mnumeric22 unique values
0 missing
ATS2pnumeric23 unique values
0 missing
ATS2snumeric24 unique values
0 missing
ATS2vnumeric22 unique values
0 missing
ATS3enumeric22 unique values
0 missing
ATS3inumeric23 unique values
0 missing
ATS3mnumeric22 unique values
0 missing
ATS3pnumeric23 unique values
0 missing
ATS3snumeric24 unique values
0 missing
ATS3vnumeric24 unique values
0 missing
ATS4enumeric23 unique values
0 missing
ATS4inumeric24 unique values
0 missing
ATS4mnumeric24 unique values
0 missing
ATS4pnumeric23 unique values
0 missing
ATS4snumeric24 unique values
0 missing
ATS4vnumeric23 unique values
0 missing
ATS5enumeric24 unique values
0 missing
ATS5inumeric24 unique values
0 missing
ATS5mnumeric24 unique values
0 missing
ATS5pnumeric22 unique values
0 missing
ATS5snumeric24 unique values
0 missing
ATS5vnumeric23 unique values
0 missing
ATS6enumeric22 unique values
0 missing
ATS6inumeric23 unique values
0 missing
ATS6mnumeric24 unique values
0 missing
ATS6pnumeric24 unique values
0 missing
ATS6snumeric24 unique values
0 missing
ATS6vnumeric23 unique values
0 missing
ATS7enumeric22 unique values
0 missing
ATS7inumeric21 unique values
0 missing
ATS7mnumeric24 unique values
0 missing
ATS7pnumeric24 unique values
0 missing
ATS7snumeric24 unique values
0 missing
ATS7vnumeric24 unique values
0 missing
ATS8enumeric24 unique values
0 missing
ATS8inumeric23 unique values
0 missing
ATS8mnumeric24 unique values
0 missing
ATS8pnumeric24 unique values
0 missing
ATS8snumeric24 unique values
0 missing
ATS8vnumeric24 unique values
0 missing
ATSC1enumeric20 unique values
0 missing
ATSC1inumeric21 unique values
0 missing
ATSC1mnumeric23 unique values
0 missing
ATSC1pnumeric23 unique values
0 missing
ATSC1snumeric24 unique values
0 missing
ATSC1vnumeric23 unique values
0 missing
ATSC2inumeric23 unique values
0 missing
ATSC2mnumeric22 unique values
0 missing
ATSC2pnumeric23 unique values
0 missing
ATSC2vnumeric23 unique values
0 missing
ATSC3inumeric23 unique values
0 missing
ATSC3mnumeric24 unique values
0 missing
ATSC3pnumeric24 unique values
0 missing
ATSC3vnumeric24 unique values
0 missing
ATSC4enumeric22 unique values
0 missing
ATSC4inumeric23 unique values
0 missing
ATSC4mnumeric24 unique values
0 missing
ATSC4pnumeric24 unique values
0 missing
ATSC4vnumeric24 unique values
0 missing
ATSC5enumeric20 unique values
0 missing
ATSC5inumeric24 unique values
0 missing
ATSC5mnumeric24 unique values
0 missing
ATSC5pnumeric24 unique values
0 missing
ATSC5snumeric24 unique values
0 missing
ATSC5vnumeric24 unique values
0 missing
ATSC6inumeric23 unique values
0 missing
ATSC6mnumeric24 unique values
0 missing
ATSC6pnumeric24 unique values
0 missing
ATSC6vnumeric24 unique values
0 missing
ATSC7enumeric24 unique values
0 missing
ATSC7inumeric24 unique values
0 missing
ATSC7pnumeric24 unique values
0 missing
ATSC7snumeric24 unique values
0 missing
ATSC7vnumeric24 unique values
0 missing
ATSC8inumeric23 unique values
0 missing
ATSC8mnumeric24 unique values
0 missing
ATSC8pnumeric24 unique values
0 missing
ATSC8vnumeric24 unique values
0 missing
BACnumeric7 unique values
0 missing
BBInumeric10 unique values
0 missing
BIC0numeric16 unique values
0 missing
BIC1numeric16 unique values
0 missing
BIC2numeric18 unique values
0 missing
BIC3numeric16 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
24
Number of instances (rows) of the dataset.
NumberOfFeatures
118
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
117
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
4.92
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
0.59
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
0.29
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
4.56
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
2.66
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
0.06
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.35
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.13
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
17.89
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
0.03
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
175.19
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
2.92
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
99.15
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
9.21
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-3.72
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.85
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
3.98
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
0.67
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
38.57
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.11
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
1.1
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
3.5
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
2.61
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
14.86
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.5
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
-0.31
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.1
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-CHEMBL2311235
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2311235
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2311235
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2311235
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2311235
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2311235
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2311235
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2311235
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2311235
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2311235
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2311235
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2311235
0 runs - estimation_procedure: 50 times Clustering
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