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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5867

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5867

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: CHEMBL5867 (TID: 101590), and it has 30 rows and 109 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.

111 features

pXC50 (target)numeric26 unique values
0 missing
molecule_id (row identifier)nominal30 unique values
0 missing
Eta_Cnumeric30 unique values
0 missing
Eta_Lnumeric22 unique values
0 missing
ATS3pnumeric21 unique values
0 missing
ATSC2pnumeric22 unique values
0 missing
ATSC4pnumeric29 unique values
0 missing
VvdwZAZnumeric22 unique values
0 missing
AACnumeric18 unique values
0 missing
AECCnumeric18 unique values
0 missing
ALOGPnumeric22 unique values
0 missing
ALOGP2numeric21 unique values
0 missing
AMRnumeric22 unique values
0 missing
AMWnumeric22 unique values
0 missing
ARRnumeric6 unique values
0 missing
ATS1enumeric21 unique values
0 missing
ATS1inumeric22 unique values
0 missing
ATS1mnumeric22 unique values
0 missing
ATS1pnumeric21 unique values
0 missing
ATS1snumeric21 unique values
0 missing
ATS1vnumeric22 unique values
0 missing
ATS2enumeric22 unique values
0 missing
ATS2inumeric22 unique values
0 missing
ATS2mnumeric22 unique values
0 missing
ATS2pnumeric22 unique values
0 missing
ATS2snumeric24 unique values
0 missing
ATS2vnumeric21 unique values
0 missing
ATS3enumeric22 unique values
0 missing
ATS3inumeric22 unique values
0 missing
ATS3mnumeric23 unique values
0 missing
ATS3snumeric26 unique values
0 missing
ATS3vnumeric22 unique values
0 missing
ATS4enumeric22 unique values
0 missing
ATS4inumeric28 unique values
0 missing
ATS4mnumeric29 unique values
0 missing
ATS4pnumeric30 unique values
0 missing
ATS4snumeric29 unique values
0 missing
ATS4vnumeric29 unique values
0 missing
ATS5enumeric28 unique values
0 missing
ATS5inumeric30 unique values
0 missing
ATS5mnumeric29 unique values
0 missing
ATS5pnumeric30 unique values
0 missing
ATS5snumeric30 unique values
0 missing
ATS5vnumeric30 unique values
0 missing
ATS6enumeric28 unique values
0 missing
ATS6inumeric26 unique values
0 missing
ATS6mnumeric27 unique values
0 missing
ATS6pnumeric26 unique values
0 missing
ATS6snumeric29 unique values
0 missing
ATS6vnumeric27 unique values
0 missing
ATS7enumeric28 unique values
0 missing
ATS7inumeric28 unique values
0 missing
ATS7mnumeric30 unique values
0 missing
ATS7pnumeric30 unique values
0 missing
ATS7snumeric30 unique values
0 missing
ATS7vnumeric29 unique values
0 missing
ATS8enumeric30 unique values
0 missing
ATS8inumeric27 unique values
0 missing
ATS8mnumeric28 unique values
0 missing
ATS8pnumeric27 unique values
0 missing
ATS8snumeric30 unique values
0 missing
ATS8vnumeric28 unique values
0 missing
ATSC1enumeric21 unique values
0 missing
ATSC1inumeric22 unique values
0 missing
ATSC1mnumeric22 unique values
0 missing
ATSC1pnumeric21 unique values
0 missing
ATSC1snumeric23 unique values
0 missing
ATSC1vnumeric22 unique values
0 missing
ATSC2enumeric20 unique values
0 missing
ATSC2inumeric21 unique values
0 missing
ATSC2mnumeric22 unique values
0 missing
ATSC2snumeric29 unique values
0 missing
ATSC2vnumeric22 unique values
0 missing
ATSC3enumeric23 unique values
0 missing
ATSC3inumeric23 unique values
0 missing
ATSC3mnumeric23 unique values
0 missing
ATSC3pnumeric23 unique values
0 missing
ATSC3snumeric30 unique values
0 missing
ATSC3vnumeric23 unique values
0 missing
ATSC4enumeric29 unique values
0 missing
ATSC4inumeric29 unique values
0 missing
ATSC4mnumeric30 unique values
0 missing
ATSC4snumeric30 unique values
0 missing
ATSC4vnumeric30 unique values
0 missing
ATSC5enumeric29 unique values
0 missing
ATSC5inumeric27 unique values
0 missing
ATSC5mnumeric30 unique values
0 missing
ATSC5pnumeric30 unique values
0 missing
ATSC5snumeric30 unique values
0 missing
ATSC5vnumeric30 unique values
0 missing
ATSC6enumeric26 unique values
0 missing
ATSC6inumeric28 unique values
0 missing
ATSC6mnumeric28 unique values
0 missing
ATSC6pnumeric28 unique values
0 missing
ATSC6snumeric30 unique values
0 missing
ATSC6vnumeric28 unique values
0 missing
ATSC7enumeric27 unique values
0 missing
ATSC7inumeric30 unique values
0 missing
ATSC7mnumeric30 unique values
0 missing
ATSC7pnumeric30 unique values
0 missing
ATSC7snumeric30 unique values
0 missing
ATSC7vnumeric30 unique values
0 missing
ATSC8enumeric30 unique values
0 missing
ATSC8inumeric27 unique values
0 missing
ATSC8mnumeric30 unique values
0 missing
ATSC8pnumeric30 unique values
0 missing
ATSC8snumeric30 unique values
0 missing
ATSC8vnumeric29 unique values
0 missing
BACnumeric7 unique values
0 missing
BBInumeric8 unique values
0 missing
BIC0numeric17 unique values
0 missing
Show first 100 features

62 properties

NumberOfInstances
30
Number of instances (rows) of the dataset.
NumberOfFeatures
111
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
110
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
3.7
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
-0.05
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
0.59
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
4.08
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
3.66
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
0.52
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.36
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.23
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
12.91
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
0.12
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
241.46
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
0.72
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
99.1
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
6.15
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-0.88
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
0.9
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
3.25
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.03
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
1.04
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
57.8
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.46
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
0.97
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
3.11
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
0.53
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
11.85
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0.68
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-CHEMBL5867
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5867
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5867
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5867
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5867
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5867
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5867
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5867
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5867
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5867
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5867
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5867
0 runs - estimation_procedure: 50 times Clustering
Define a new task