DEVELOPMENT... OpenML
Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6084

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6084

deactivated ARFF Publicly available Visibility: public Uploaded 15-07-2016 by unknown
0 likes downloaded by 0 people , 0 total downloads 0 issues 0 downvotes
Issue #Downvotes for this reason By


Loading wiki
Help us complete this description Edit
This dataset contains QSAR data (from ChEMBL version 17) showing activity values (unit is pseudo-pCI50) of several compounds on drug target ChEMBL_ID: CHEMBL6084 (TID: 101435), and it has 111 rows and 64 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.

66 features

pXC50 (target)numeric61 unique values
0 missing
ATS6vnumeric99 unique values
0 missing
TWCnumeric92 unique values
0 missing
SRW10numeric92 unique values
0 missing
SpMin5_Bh.i.numeric83 unique values
0 missing
Eig06_EA.ri.numeric83 unique values
0 missing
SpMin5_Bh.v.numeric78 unique values
0 missing
SpMaxA_AEA.dm.numeric77 unique values
0 missing
Eig07_AEA.dm.numeric68 unique values
0 missing
ATSC7vnumeric99 unique values
0 missing
SM12_AEA.dm.numeric76 unique values
0 missing
Eig03_EA.ed.numeric76 unique values
0 missing
ATS6enumeric97 unique values
0 missing
SpMax5_Bh.i.numeric83 unique values
0 missing
SpMin6_Bh.s.numeric75 unique values
0 missing
ATS2snumeric94 unique values
0 missing
MWC10numeric90 unique values
0 missing
ATSC8pnumeric100 unique values
0 missing
ATS1enumeric91 unique values
0 missing
SpMin5_Bh.e.numeric78 unique values
0 missing
SpMin6_Bh.i.numeric62 unique values
0 missing
ATS4vnumeric96 unique values
0 missing
SpMax5_Bh.e.numeric84 unique values
0 missing
SpMax5_Bh.v.numeric81 unique values
0 missing
TIC4numeric93 unique values
0 missing
TIC5numeric93 unique values
0 missing
Eig03_AEA.ed.numeric73 unique values
0 missing
MWC07numeric89 unique values
0 missing
Eta_betaSnumeric51 unique values
0 missing
Eig04_EA.ri.numeric93 unique values
0 missing
SM02_AEA.ed.numeric71 unique values
0 missing
SpAD_EA.ed.numeric92 unique values
0 missing
ATSC8snumeric100 unique values
0 missing
TIC2numeric100 unique values
0 missing
ATS7pnumeric99 unique values
0 missing
X4vnumeric99 unique values
0 missing
ATSC8vnumeric99 unique values
0 missing
ATS8snumeric98 unique values
0 missing
ATS7inumeric99 unique values
0 missing
ATSC7inumeric96 unique values
0 missing
ATS7vnumeric99 unique values
0 missing
TIC3numeric99 unique values
0 missing
ATS6snumeric98 unique values
0 missing
Eig15_EA.ri.numeric75 unique values
0 missing
ATSC8enumeric91 unique values
0 missing
ATS7snumeric98 unique values
0 missing
TIC1numeric99 unique values
0 missing
ATSC8inumeric97 unique values
0 missing
ATS8inumeric99 unique values
0 missing
ATS8enumeric98 unique values
0 missing
molecule_id (row identifier)nominal111 unique values
0 missing
Eig08_AEA.dm.numeric69 unique values
0 missing
ATS7enumeric100 unique values
0 missing
CATS2D_02_ALnumeric11 unique values
0 missing
SpMax5_Bh.p.numeric75 unique values
0 missing
MWC08numeric89 unique values
0 missing
ATS6mnumeric95 unique values
0 missing
X5vnumeric99 unique values
0 missing
IDDEnumeric85 unique values
0 missing
Eig11_AEA.ed.numeric63 unique values
0 missing
Eig11_AEA.ri.numeric76 unique values
0 missing
X3vnumeric100 unique values
0 missing
ATSC7mnumeric100 unique values
0 missing
ATS3snumeric98 unique values
0 missing
Eig15_EA.bo.numeric64 unique values
0 missing
MWC09numeric92 unique values
0 missing
Show all 66 features

62 properties

NumberOfInstances
111
Number of instances (rows) of the dataset.
NumberOfFeatures
66
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
65
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
98.48
Percentage of numeric attributes.
PercentageOfSymbolicFeatures
1.52
Percentage of nominal attributes.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile1KurtosisOfNumericAtts
2.06
First quartile of kurtosis among attributes of the numeric type.
Quartile1MeansOfNumericAtts
2.42
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
-0.41
First quartile of skewness among attributes of the numeric type.
Quartile1StdDevOfNumericAtts
0.54
First quartile of standard deviation of attributes of the numeric type.
Quartile2AttributeEntropy
Second quartile (Median) of entropy among attributes.
Quartile2KurtosisOfNumericAtts
3.86
Second quartile (Median) of kurtosis among attributes of the numeric type.
Quartile2MeansOfNumericAtts
4.61
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
0.19
Second quartile (Median) of skewness among attributes of the numeric type.
Quartile2StdDevOfNumericAtts
0.88
Second quartile (Median) of standard deviation of attributes of the numeric type.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
Quartile3KurtosisOfNumericAtts
9.67
Third quartile of kurtosis among attributes of the numeric type.
Quartile3MeansOfNumericAtts
10
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
2.86
Third quartile of skewness among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
2.02
Third quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.23
Average class difference between consecutive instances.
MeanMeansOfNumericAtts
25.87
Mean of means among attributes of the numeric type.
ClassEntropy
Entropy of the target attribute values.
Dimensionality
0.59
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
15.88
Maximum kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
264.01
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
4.14
Maximum skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
292.66
Maximum standard deviation of attributes of the numeric type.
MeanAttributeEntropy
Average entropy of the attributes.
MeanKurtosisOfNumericAtts
5.57
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
0.97
Mean skewness among attributes of the numeric type.
MeanStdDevOfNumericAtts
23.47
Mean standard deviation of attributes of the numeric type.
MinAttributeEntropy
Minimal entropy among attributes.
MinKurtosisOfNumericAtts
-1.1
Minimum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-0.73
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
-1.2
Minimum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.06
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-CHEMBL6084
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6084
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6084
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6084
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6084
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6084
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6084
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6084
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6084
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6084
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6084
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL6084
0 runs - estimation_procedure: 50 times Clustering
Define a new task