Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293224

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293224

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: CHEMBL1293224 (TID: 103657), and it has 30 rows and 119 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.

121 features

pXC50 (target)numeric28 unique values
0 missing
molecule_id (row identifier)nominal30 unique values
0 missing
piPC08numeric28 unique values
0 missing
MATS2snumeric29 unique values
0 missing
GATS6mnumeric28 unique values
0 missing
piPC07numeric28 unique values
0 missing
piPC06numeric28 unique values
0 missing
AACnumeric23 unique values
0 missing
AECCnumeric28 unique values
0 missing
ALOGPnumeric27 unique values
0 missing
ALOGP2numeric27 unique values
0 missing
AMRnumeric27 unique values
0 missing
AMWnumeric22 unique values
0 missing
ARRnumeric21 unique values
0 missing
ATS1enumeric24 unique values
0 missing
ATS1inumeric24 unique values
0 missing
ATS1mnumeric24 unique values
0 missing
ATS1pnumeric24 unique values
0 missing
ATS1snumeric24 unique values
0 missing
ATS1vnumeric23 unique values
0 missing
ATS2enumeric25 unique values
0 missing
ATS2inumeric25 unique values
0 missing
ATS2mnumeric25 unique values
0 missing
ATS2pnumeric26 unique values
0 missing
ATS2snumeric29 unique values
0 missing
ATS2vnumeric27 unique values
0 missing
ATS3enumeric27 unique values
0 missing
ATS3inumeric27 unique values
0 missing
ATS3mnumeric26 unique values
0 missing
ATS3pnumeric28 unique values
0 missing
ATS3snumeric28 unique values
0 missing
ATS3vnumeric28 unique values
0 missing
ATS4enumeric29 unique values
0 missing
ATS4inumeric29 unique values
0 missing
ATS4mnumeric29 unique values
0 missing
ATS4pnumeric28 unique values
0 missing
ATS4snumeric29 unique values
0 missing
ATS4vnumeric28 unique values
0 missing
ATS5enumeric29 unique values
0 missing
ATS5inumeric29 unique values
0 missing
ATS5mnumeric28 unique values
0 missing
ATS5pnumeric29 unique values
0 missing
ATS5snumeric29 unique values
0 missing
ATS5vnumeric29 unique values
0 missing
ATS6enumeric29 unique values
0 missing
ATS6inumeric29 unique values
0 missing
ATS6mnumeric28 unique values
0 missing
ATS6pnumeric28 unique values
0 missing
ATS6snumeric29 unique values
0 missing
ATS6vnumeric29 unique values
0 missing
ATS7enumeric29 unique values
0 missing
ATS7inumeric29 unique values
0 missing
ATS7mnumeric29 unique values
0 missing
ATS7pnumeric29 unique values
0 missing
ATS7snumeric29 unique values
0 missing
ATS7vnumeric29 unique values
0 missing
ATS8enumeric28 unique values
0 missing
ATS8inumeric29 unique values
0 missing
ATS8mnumeric28 unique values
0 missing
ATS8pnumeric29 unique values
0 missing
ATS8snumeric29 unique values
0 missing
ATS8vnumeric29 unique values
0 missing
ATSC1enumeric21 unique values
0 missing
ATSC1inumeric24 unique values
0 missing
ATSC1mnumeric24 unique values
0 missing
ATSC1pnumeric24 unique values
0 missing
ATSC1snumeric25 unique values
0 missing
ATSC1vnumeric24 unique values
0 missing
ATSC2enumeric27 unique values
0 missing
ATSC2inumeric25 unique values
0 missing
ATSC2mnumeric27 unique values
0 missing
ATSC2pnumeric27 unique values
0 missing
ATSC2snumeric29 unique values
0 missing
ATSC2vnumeric27 unique values
0 missing
ATSC3enumeric26 unique values
0 missing
ATSC3inumeric27 unique values
0 missing
ATSC3mnumeric28 unique values
0 missing
ATSC3pnumeric28 unique values
0 missing
ATSC3snumeric29 unique values
0 missing
ATSC3vnumeric28 unique values
0 missing
ATSC4enumeric26 unique values
0 missing
ATSC4inumeric28 unique values
0 missing
ATSC4mnumeric29 unique values
0 missing
ATSC4pnumeric28 unique values
0 missing
ATSC4snumeric29 unique values
0 missing
ATSC4vnumeric29 unique values
0 missing
ATSC5enumeric27 unique values
0 missing
ATSC5inumeric28 unique values
0 missing
ATSC5mnumeric29 unique values
0 missing
ATSC5pnumeric29 unique values
0 missing
ATSC5snumeric29 unique values
0 missing
ATSC5vnumeric29 unique values
0 missing
ATSC6enumeric27 unique values
0 missing
ATSC6inumeric29 unique values
0 missing
ATSC6mnumeric29 unique values
0 missing
ATSC6pnumeric29 unique values
0 missing
ATSC6snumeric29 unique values
0 missing
ATSC6vnumeric29 unique values
0 missing
ATSC7enumeric29 unique values
0 missing
ATSC7inumeric29 unique values
0 missing
ATSC7mnumeric29 unique values
0 missing
ATSC7pnumeric29 unique values
0 missing
ATSC7snumeric29 unique values
0 missing
ATSC7vnumeric29 unique values
0 missing
ATSC8enumeric28 unique values
0 missing
ATSC8inumeric29 unique values
0 missing
ATSC8mnumeric29 unique values
0 missing
ATSC8pnumeric29 unique values
0 missing
ATSC8snumeric29 unique values
0 missing
ATSC8vnumeric29 unique values
0 missing
BACnumeric15 unique values
0 missing
BBInumeric18 unique values
0 missing
BIC0numeric22 unique values
0 missing
BIC1numeric22 unique values
0 missing
BIC2numeric24 unique values
0 missing
BIC3numeric26 unique values
0 missing
BIC4numeric25 unique values
0 missing
BIC5numeric24 unique values
0 missing
BIDnumeric21 unique values
0 missing
BLInumeric22 unique values
0 missing
BLTA96numeric26 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
30
Number of instances (rows) of the dataset.
NumberOfFeatures
121
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
120
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
MaxSkewnessOfNumericAtts
3.31
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.05
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
0.52
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
36.53
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-1.13
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
3.34
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
3.47
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
0.18
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
8.81
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.24
First quartile of skewness among attributes of the numeric type.
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.
AutoCorrelation
-0.28
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
-0.87
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
4.03
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
0.31
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
4.54
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.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
3.28
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
0.1
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.64
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.39
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
10.5
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-4.82
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
115.47
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
0.15
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
99.17
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
9.63
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-1.51
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.83
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293224
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293224
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293224
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293224
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293224
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293224
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293224
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293224
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293224
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293224
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293224
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1293224
0 runs - estimation_procedure: 50 times Clustering
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