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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4065

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4065

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: CHEMBL4065 (TID: 11606), and it has 29 rows and 121 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.

123 features

pXC50 (target)numeric27 unique values
0 missing
molecule_id (row identifier)nominal29 unique values
0 missing
MATS7inumeric28 unique values
0 missing
O.numeric19 unique values
0 missing
AACnumeric25 unique values
0 missing
AECCnumeric25 unique values
0 missing
ALOGPnumeric29 unique values
0 missing
ALOGP2numeric29 unique values
0 missing
AMRnumeric29 unique values
0 missing
AMWnumeric26 unique values
0 missing
ARRnumeric14 unique values
0 missing
ATS1enumeric25 unique values
0 missing
ATS1inumeric26 unique values
0 missing
ATS1mnumeric26 unique values
0 missing
ATS1pnumeric25 unique values
0 missing
ATS1snumeric26 unique values
0 missing
ATS1vnumeric26 unique values
0 missing
ATS2enumeric26 unique values
0 missing
ATS2inumeric26 unique values
0 missing
ATS2mnumeric26 unique values
0 missing
ATS2pnumeric26 unique values
0 missing
ATS2snumeric29 unique values
0 missing
ATS2vnumeric26 unique values
0 missing
ATS3enumeric26 unique values
0 missing
ATS3inumeric27 unique values
0 missing
ATS3mnumeric29 unique values
0 missing
ATS3pnumeric29 unique values
0 missing
ATS3snumeric28 unique values
0 missing
ATS3vnumeric29 unique values
0 missing
ATS4enumeric29 unique values
0 missing
ATS4inumeric29 unique values
0 missing
ATS4mnumeric29 unique values
0 missing
ATS4pnumeric29 unique values
0 missing
ATS4snumeric27 unique values
0 missing
ATS4vnumeric27 unique values
0 missing
ATS5enumeric29 unique values
0 missing
ATS5inumeric27 unique values
0 missing
ATS5mnumeric29 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
ATS6mnumeric29 unique values
0 missing
ATS6pnumeric29 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
ATS7snumeric28 unique values
0 missing
ATS7vnumeric29 unique values
0 missing
ATS8enumeric28 unique values
0 missing
ATS8inumeric28 unique values
0 missing
ATS8mnumeric27 unique values
0 missing
ATS8pnumeric28 unique values
0 missing
ATS8snumeric28 unique values
0 missing
ATS8vnumeric28 unique values
0 missing
ATSC1enumeric24 unique values
0 missing
ATSC1inumeric26 unique values
0 missing
ATSC1mnumeric26 unique values
0 missing
ATSC1pnumeric26 unique values
0 missing
ATSC1snumeric26 unique values
0 missing
ATSC1vnumeric26 unique values
0 missing
ATSC2enumeric24 unique values
0 missing
ATSC2inumeric25 unique values
0 missing
ATSC2mnumeric26 unique values
0 missing
ATSC2pnumeric25 unique values
0 missing
ATSC2snumeric29 unique values
0 missing
ATSC2vnumeric26 unique values
0 missing
ATSC3enumeric26 unique values
0 missing
ATSC3inumeric28 unique values
0 missing
ATSC3mnumeric29 unique values
0 missing
ATSC3pnumeric29 unique values
0 missing
ATSC3snumeric29 unique values
0 missing
ATSC3vnumeric29 unique values
0 missing
ATSC4enumeric29 unique values
0 missing
ATSC4inumeric29 unique values
0 missing
ATSC4mnumeric29 unique values
0 missing
ATSC4pnumeric29 unique values
0 missing
ATSC4snumeric29 unique values
0 missing
ATSC4vnumeric29 unique values
0 missing
ATSC5enumeric28 unique values
0 missing
ATSC5inumeric29 unique values
0 missing
ATSC5mnumeric29 unique values
0 missing
ATSC5pnumeric29 unique values
0 missing
ATSC5snumeric29 unique values
0 missing
ATSC5vnumeric29 unique values
0 missing
ATSC6enumeric29 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
ATSC7enumeric28 unique values
0 missing
ATSC7inumeric28 unique values
0 missing
ATSC7mnumeric29 unique values
0 missing
ATSC7pnumeric29 unique values
0 missing
ATSC7snumeric29 unique values
0 missing
ATSC7vnumeric29 unique values
0 missing
ATSC8enumeric29 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
BACnumeric20 unique values
0 missing
BBInumeric17 unique values
0 missing
BIC0numeric25 unique values
0 missing
BIC1numeric22 unique values
0 missing
BIC2numeric28 unique values
0 missing
BIC3numeric26 unique values
0 missing
BIC4numeric25 unique values
0 missing
BIC5numeric25 unique values
0 missing
BIDnumeric24 unique values
0 missing
BLInumeric26 unique values
0 missing
BLTA96numeric24 unique values
0 missing
BLTD48numeric25 unique values
0 missing
BLTF96numeric24 unique values
0 missing
C.numeric21 unique values
0 missing
C.001numeric3 unique values
0 missing
C.002numeric8 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
29
Number of instances (rows) of the dataset.
NumberOfFeatures
123
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
122
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
PercentageOfNumericFeatures
99.19
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
7.5
Third quartile of means 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.
PercentageOfSymbolicFeatures
0.81
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.
MinSkewnessOfNumericAtts
-1.8
Minimum skewness among attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
1.08
Third quartile of skewness among attributes of the numeric type.
MaxSkewnessOfNumericAtts
2.61
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.04
Minimum standard deviation of attributes of the numeric type.
Quartile1KurtosisOfNumericAtts
-0.38
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
3.49
Third quartile of standard deviation of attributes of the numeric type.
MaxStdDevOfNumericAtts
52.03
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
MinorityClassSize
Number of instances belonging to the least frequent class.
Quartile1MeansOfNumericAtts
1.62
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
0.42
Mean kurtosis among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
0.33
First quartile of skewness among attributes of the numeric type.
MeanMeansOfNumericAtts
9.89
Mean of means among attributes of the numeric type.
Quartile1StdDevOfNumericAtts
0.28
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
-0.73
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.
Quartile2KurtosisOfNumericAtts
0.22
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
4.24
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
0.63
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
4.18
Mean standard deviation of attributes of the numeric type.
Quartile2SkewnessOfNumericAtts
0.75
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
0.57
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.5
Minimum kurtosis among attributes of the numeric type.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
MaxKurtosisOfNumericAtts
7.35
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-2.62
Minimum of means among attributes of the numeric type.
PercentageOfMissingValues
0
Percentage of missing values.
Quartile3KurtosisOfNumericAtts
0.84
Third quartile of kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
79.91
Maximum of means among attributes of the numeric type.
MinMutualInformation
Minimal mutual information between the nominal attributes and the target attribute.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4065
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4065
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4065
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4065
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4065
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4065
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4065
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4065
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4065
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4065
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4065
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4065
0 runs - estimation_procedure: 50 times Clustering
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