DEVELOPMENT... OpenML
Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1641361

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1641361

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: CHEMBL1641361 (TID: 103843), and it has 56 rows and 53 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.

55 features

pXC50 (target)numeric18 unique values
0 missing
Eig07_EA.dm.numeric2 unique values
0 missing
Eig06_EA.dm.numeric2 unique values
0 missing
Eig08_EA.dm.numeric2 unique values
0 missing
Eig09_EA.dm.numeric2 unique values
0 missing
Eig10_EA.dm.numeric2 unique values
0 missing
Eig11_EA.dm.numeric2 unique values
0 missing
Eig12_EA.dm.numeric2 unique values
0 missing
Eig13_EA.dm.numeric2 unique values
0 missing
Eig14_EA.dm.numeric2 unique values
0 missing
Eig15_EA.dm.numeric2 unique values
0 missing
GATS6enumeric17 unique values
0 missing
GATS6mnumeric17 unique values
0 missing
GATS6snumeric14 unique values
0 missing
GATS7enumeric24 unique values
0 missing
GATS7mnumeric16 unique values
0 missing
H.051numeric2 unique values
0 missing
MATS2snumeric10 unique values
0 missing
MAXDNnumeric22 unique values
0 missing
NdOnumeric2 unique values
0 missing
NdssCnumeric2 unique values
0 missing
nHAccnumeric4 unique values
0 missing
nHetnumeric4 unique values
0 missing
nOnumeric2 unique values
0 missing
nRCOOHnumeric2 unique values
0 missing
nROHnumeric2 unique values
0 missing
NsOHnumeric2 unique values
0 missing
O.numeric12 unique values
0 missing
CATS2D_05_ANnumeric2 unique values
0 missing
ATSC5enumeric29 unique values
0 missing
SsssCHnumeric37 unique values
0 missing
ATSC2snumeric29 unique values
0 missing
ATSC3snumeric29 unique values
0 missing
ATSC7snumeric36 unique values
0 missing
ATSC8snumeric36 unique values
0 missing
C.040numeric2 unique values
0 missing
CATS2D_01_ANnumeric2 unique values
0 missing
CATS2D_01_DNnumeric2 unique values
0 missing
CATS2D_01_NLnumeric2 unique values
0 missing
CATS2D_02_ALnumeric2 unique values
0 missing
CATS2D_02_DAnumeric2 unique values
0 missing
CATS2D_04_DNnumeric2 unique values
0 missing
molecule_id (row identifier)nominal56 unique values
0 missing
CATS2D_05_DAnumeric3 unique values
0 missing
CATS2D_05_DDnumeric2 unique values
0 missing
CATS2D_06_AAnumeric2 unique values
0 missing
CATS2D_06_DAnumeric3 unique values
0 missing
CATS2D_07_DNnumeric2 unique values
0 missing
CATS2D_07_NLnumeric3 unique values
0 missing
CATS2D_08_ANnumeric2 unique values
0 missing
CATS2D_08_DDnumeric2 unique values
0 missing
CATS2D_09_AAnumeric2 unique values
0 missing
CATS2D_09_ANnumeric4 unique values
0 missing
CATS2D_09_DAnumeric3 unique values
0 missing
DELSnumeric38 unique values
0 missing
Show all 55 features

62 properties

NumberOfInstances
56
Number of instances (rows) of the dataset.
NumberOfFeatures
55
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
54
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
98.18
Percentage of numeric attributes.
PercentageOfSymbolicFeatures
1.82
Percentage of nominal attributes.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile1KurtosisOfNumericAtts
-1.93
First quartile of kurtosis among attributes of the numeric type.
Quartile1MeansOfNumericAtts
2.01
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
-0.38
First quartile of skewness among attributes of the numeric type.
Quartile1StdDevOfNumericAtts
0.02
First quartile of standard deviation of attributes of the numeric type.
Quartile2AttributeEntropy
Second quartile (Median) of entropy among attributes.
Quartile2KurtosisOfNumericAtts
-1.93
Second quartile (Median) of kurtosis among attributes of the numeric type.
Quartile2MeansOfNumericAtts
5.59
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
-0.37
Second quartile (Median) of skewness among attributes of the numeric type.
Quartile2StdDevOfNumericAtts
0.5
Second quartile (Median) of standard deviation of attributes of the numeric type.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
Quartile3KurtosisOfNumericAtts
-1.44
Third quartile of kurtosis among attributes of the numeric type.
Quartile3MeansOfNumericAtts
30.84
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
-0.37
Third quartile of skewness among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
0.74
Third quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.62
Average class difference between consecutive instances.
MeanMeansOfNumericAtts
121.17
Mean of means among attributes of the numeric type.
ClassEntropy
Entropy of the target attribute values.
Dimensionality
0.98
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
3.23
Maximum kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
2224.28
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
0.71
Maximum skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
61.22
Maximum standard deviation of attributes of the numeric type.
MeanAttributeEntropy
Average entropy of the attributes.
MeanKurtosisOfNumericAtts
-1.64
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
-0.31
Mean skewness among attributes of the numeric type.
MeanStdDevOfNumericAtts
3.36
Mean standard deviation of attributes of the numeric type.
MinAttributeEntropy
Minimal entropy among attributes.
MinKurtosisOfNumericAtts
-1.93
Minimum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-39.61
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
-1.49
Minimum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0
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-CHEMBL1641361
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1641361
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1641361
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1641361
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1641361
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1641361
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1641361
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1641361
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1641361
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1641361
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1641361
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1641361
0 runs - estimation_procedure: 50 times Clustering
Define a new task