Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4894

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4894

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: CHEMBL4894 (TID: 10190), and it has 66 rows and 61 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.

63 features

pXC50 (target)numeric55 unique values
0 missing
molecule_id (row identifier)nominal66 unique values
0 missing
AMRnumeric59 unique values
0 missing
ATS1enumeric55 unique values
0 missing
ATS1inumeric55 unique values
0 missing
ATS1pnumeric57 unique values
0 missing
ATS1vnumeric58 unique values
0 missing
ATS2enumeric55 unique values
0 missing
ATS2inumeric57 unique values
0 missing
ATS2pnumeric57 unique values
0 missing
ATS2vnumeric58 unique values
0 missing
ATS3enumeric59 unique values
0 missing
ATS3inumeric58 unique values
0 missing
ATS3pnumeric56 unique values
0 missing
ATS3vnumeric57 unique values
0 missing
ATS4enumeric57 unique values
0 missing
ATS4inumeric57 unique values
0 missing
ATS4pnumeric57 unique values
0 missing
ATS5enumeric61 unique values
0 missing
ATS5inumeric58 unique values
0 missing
ATS5pnumeric56 unique values
0 missing
ATS6enumeric58 unique values
0 missing
ATS6inumeric58 unique values
0 missing
ATS7enumeric59 unique values
0 missing
ATS7inumeric57 unique values
0 missing
ATS8enumeric58 unique values
0 missing
ATS8inumeric59 unique values
0 missing
ATSC1inumeric57 unique values
0 missing
ATSC1mnumeric57 unique values
0 missing
ATSC1vnumeric58 unique values
0 missing
ATSC2inumeric59 unique values
0 missing
ATSC2mnumeric59 unique values
0 missing
ATSC2pnumeric59 unique values
0 missing
ATSC2vnumeric59 unique values
0 missing
ATSC3inumeric59 unique values
0 missing
ATSC3mnumeric59 unique values
0 missing
ATSC3pnumeric59 unique values
0 missing
ATSC3vnumeric59 unique values
0 missing
ATSC4mnumeric61 unique values
0 missing
ATSC4vnumeric61 unique values
0 missing
ATSC5inumeric61 unique values
0 missing
ATSC5mnumeric61 unique values
0 missing
ATSC5pnumeric61 unique values
0 missing
ATSC5vnumeric61 unique values
0 missing
ATSC6mnumeric61 unique values
0 missing
ATSC6pnumeric59 unique values
0 missing
ATSC6vnumeric61 unique values
0 missing
ATSC7mnumeric61 unique values
0 missing
ATSC7vnumeric61 unique values
0 missing
ATSC8mnumeric61 unique values
0 missing
ATSC8vnumeric61 unique values
0 missing
CIC0numeric56 unique values
0 missing
CIC1numeric57 unique values
0 missing
CIC2numeric60 unique values
0 missing
Eig11_EA.ri.numeric35 unique values
0 missing
Eig14_EA.ri.numeric35 unique values
0 missing
Eta_alphanumeric54 unique values
0 missing
Eta_Cnumeric64 unique values
0 missing
Eta_C_Anumeric60 unique values
0 missing
Eta_Lnumeric59 unique values
0 missing
H.050numeric20 unique values
0 missing
Hynumeric54 unique values
0 missing
IACnumeric56 unique values
0 missing
Show all 63 features

62 properties

NumberOfInstances
66
Number of instances (rows) of the dataset.
NumberOfFeatures
63
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
62
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
0.95
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
-1.53
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
-0.34
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
6.52
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
30.23
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
-0.27
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.71
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
1.79
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
-0.91
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
1.6
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
402.09
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
-1.48
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
98.41
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
63.56
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-0.78
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.59
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
0.17
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.54
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
-0.19
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
222.1
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-1.59
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
37.92
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
5.27
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
-1.51
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
50.65
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.52
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
-0.14
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.83
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-CHEMBL4894
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4894
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4894
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4894
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4894
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4894
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4894
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4894
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4894
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4894
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4894
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4894
0 runs - estimation_procedure: 50 times Clustering
Define a new task