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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5554

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5554

deactivated ARFF Publicly available Visibility: public Uploaded 14-07-2016 by unknown
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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: CHEMBL5554 (TID: 101233), and it has 86 rows and 65 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.

67 features

pXC50 (target)numeric19 unique values
0 missing
ATS6vnumeric81 unique values
0 missing
ATS4mnumeric78 unique values
0 missing
ATS6snumeric83 unique values
0 missing
ATS6pnumeric83 unique values
0 missing
ATS6mnumeric82 unique values
0 missing
ATS6inumeric83 unique values
0 missing
ATS6enumeric81 unique values
0 missing
ATS5vnumeric82 unique values
0 missing
ATS5snumeric84 unique values
0 missing
ATS5pnumeric83 unique values
0 missing
ATS5mnumeric83 unique values
0 missing
ATS5inumeric84 unique values
0 missing
ATS5enumeric80 unique values
0 missing
ATS4vnumeric83 unique values
0 missing
ATS4snumeric84 unique values
0 missing
ATS4pnumeric80 unique values
0 missing
ATS4inumeric85 unique values
0 missing
ATS7enumeric83 unique values
0 missing
ATS7inumeric84 unique values
0 missing
ATS7mnumeric84 unique values
0 missing
ATS7pnumeric83 unique values
0 missing
ATS7snumeric83 unique values
0 missing
ATS7vnumeric84 unique values
0 missing
ATS8enumeric82 unique values
0 missing
ATS8inumeric83 unique values
0 missing
ATS8mnumeric84 unique values
0 missing
ATS8pnumeric83 unique values
0 missing
ATS8snumeric85 unique values
0 missing
ATS8vnumeric81 unique values
0 missing
ATSC1enumeric75 unique values
0 missing
ATSC1inumeric79 unique values
0 missing
ATSC1mnumeric83 unique values
0 missing
ATSC1pnumeric84 unique values
0 missing
AACnumeric78 unique values
0 missing
ATS1inumeric79 unique values
0 missing
ATS1enumeric81 unique values
0 missing
ARRnumeric70 unique values
0 missing
AMWnumeric81 unique values
0 missing
AMRnumeric85 unique values
0 missing
ALOGP2numeric85 unique values
0 missing
ALOGPnumeric85 unique values
0 missing
AECCnumeric85 unique values
0 missing
ATS1mnumeric80 unique values
0 missing
SpMin7_Bh.m.numeric66 unique values
0 missing
ATSC7mnumeric85 unique values
0 missing
SpMax5_Bh.m.numeric81 unique values
0 missing
ATS4enumeric83 unique values
0 missing
SpMin6_Bh.m.numeric75 unique values
0 missing
MATS8inumeric78 unique values
0 missing
C.031numeric3 unique values
0 missing
molecule_id (row identifier)nominal86 unique values
0 missing
ATS1pnumeric76 unique values
0 missing
ATS1snumeric80 unique values
0 missing
ATS1vnumeric78 unique values
0 missing
ATS2enumeric80 unique values
0 missing
ATS2inumeric82 unique values
0 missing
ATS2mnumeric82 unique values
0 missing
ATS2pnumeric82 unique values
0 missing
ATS2snumeric84 unique values
0 missing
ATS2vnumeric84 unique values
0 missing
ATS3enumeric84 unique values
0 missing
ATS3inumeric82 unique values
0 missing
ATS3mnumeric82 unique values
0 missing
ATS3pnumeric81 unique values
0 missing
ATS3snumeric77 unique values
0 missing
ATS3vnumeric81 unique values
0 missing
Show all 67 features

62 properties

NumberOfInstances
86
Number of instances (rows) of the dataset.
NumberOfFeatures
67
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
66
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
Quartile1MutualInformation
First quartile of mutual information between the nominal attributes and the target attribute.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
PercentageOfMissingValues
0
Percentage of missing values.
PercentageOfNumericFeatures
98.51
Percentage of numeric attributes.
PercentageOfSymbolicFeatures
1.49
Percentage of nominal attributes.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile1KurtosisOfNumericAtts
-0.58
First quartile of kurtosis among attributes of the numeric type.
Quartile1MeansOfNumericAtts
3.97
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.
Quartile1SkewnessOfNumericAtts
0.03
First quartile of skewness among attributes of the numeric type.
Quartile1StdDevOfNumericAtts
0.22
First quartile of standard deviation of attributes of the numeric type.
Quartile2AttributeEntropy
Second quartile (Median) of entropy among attributes.
Quartile2KurtosisOfNumericAtts
-0.33
Second quartile (Median) of kurtosis among attributes of the numeric type.
Quartile2MeansOfNumericAtts
4.19
Second quartile (Median) of means among attributes of the numeric type.
Quartile2MutualInformation
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
Quartile2SkewnessOfNumericAtts
0.2
Second quartile (Median) of skewness among attributes of the numeric type.
Quartile2StdDevOfNumericAtts
0.32
Second quartile (Median) of standard deviation of attributes of the numeric type.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
Quartile3KurtosisOfNumericAtts
0.05
Third quartile of kurtosis among attributes of the numeric type.
Quartile3MeansOfNumericAtts
5.13
Third quartile of means among attributes of the numeric type.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
Quartile3SkewnessOfNumericAtts
0.49
Third quartile of skewness among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
0.38
Third quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.39
Average class difference between consecutive instances.
MeanMeansOfNumericAtts
6.75
Mean of means among attributes of the numeric type.
ClassEntropy
Entropy of the target attribute values.
Dimensionality
0.78
Number of attributes divided by the number of instances.
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.
MajorityClassSize
Number of instances belonging to the most frequent class.
MaxAttributeEntropy
Maximum entropy among attributes.
MaxKurtosisOfNumericAtts
12.59
Maximum kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
122.72
Maximum of means among attributes of the numeric type.
MaxMutualInformation
Maximum mutual information between the nominal attributes and the target attribute.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MaxSkewnessOfNumericAtts
3.48
Maximum skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
24.21
Maximum standard deviation of attributes of the numeric type.
MeanAttributeEntropy
Average entropy of the attributes.
MeanKurtosisOfNumericAtts
0.06
Mean kurtosis among attributes of the numeric type.
NumberOfBinaryFeatures
0
Number of binary attributes.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
MeanNoiseToSignalRatio
An estimate of the amount of irrelevant information in the attributes regarding the class. Equals (MeanAttributeEntropy - MeanMutualInformation) divided by MeanMutualInformation.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
MeanSkewnessOfNumericAtts
0.33
Mean skewness among attributes of the numeric type.
MeanStdDevOfNumericAtts
1.15
Mean standard deviation of attributes of the numeric type.
MinAttributeEntropy
Minimal entropy among attributes.
MinKurtosisOfNumericAtts
-1.19
Minimum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-0.04
Minimum of means among attributes of the numeric type.
MinMutualInformation
Minimal mutual information between the nominal attributes and the target attribute.
MinNominalAttDistinctValues
The minimal number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-0.9
Minimum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.07
Minimum 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.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5554
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5554
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5554
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5554
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5554
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5554
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5554
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5554
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5554
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5554
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5554
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5554
0 runs - estimation_procedure: 50 times Clustering
Define a new task