Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4954

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4954

deactivated ARFF Publicly available Visibility: public Uploaded 15-07-2016 by Noureddin Sadawi
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: CHEMBL4954 (TID: 30009), and it has 102 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)numeric43 unique values
0 missing
molecule_id (row identifier)nominal102 unique values
0 missing
ATSC7enumeric98 unique values
0 missing
AACnumeric89 unique values
0 missing
AECCnumeric100 unique values
0 missing
ALOGPnumeric102 unique values
0 missing
ALOGP2numeric102 unique values
0 missing
AMRnumeric102 unique values
0 missing
AMWnumeric92 unique values
0 missing
ARRnumeric73 unique values
0 missing
ATS1enumeric92 unique values
0 missing
ATS1inumeric96 unique values
0 missing
ATS1mnumeric96 unique values
0 missing
ATS1pnumeric93 unique values
0 missing
ATS1snumeric92 unique values
0 missing
ATS1vnumeric94 unique values
0 missing
ATS2enumeric91 unique values
0 missing
ATS2inumeric95 unique values
0 missing
ATS2mnumeric96 unique values
0 missing
ATS2pnumeric95 unique values
0 missing
ATS2snumeric102 unique values
0 missing
ATS2vnumeric99 unique values
0 missing
ATS3enumeric100 unique values
0 missing
ATS3inumeric97 unique values
0 missing
ATS3mnumeric96 unique values
0 missing
ATS3pnumeric95 unique values
0 missing
ATS3snumeric95 unique values
0 missing
ATS3vnumeric93 unique values
0 missing
ATS4enumeric99 unique values
0 missing
ATS4inumeric101 unique values
0 missing
ATS4mnumeric94 unique values
0 missing
ATS4pnumeric95 unique values
0 missing
ATS4snumeric96 unique values
0 missing
ATS4vnumeric99 unique values
0 missing
ATS5enumeric98 unique values
0 missing
ATS5inumeric96 unique values
0 missing
ATS5mnumeric97 unique values
0 missing
ATS5pnumeric100 unique values
0 missing
ATS5snumeric100 unique values
0 missing
ATS5vnumeric99 unique values
0 missing
ATS6enumeric96 unique values
0 missing
ATS6inumeric96 unique values
0 missing
ATS6mnumeric96 unique values
0 missing
ATS6pnumeric99 unique values
0 missing
ATS6snumeric97 unique values
0 missing
ATS6vnumeric97 unique values
0 missing
ATS7enumeric98 unique values
0 missing
ATS7inumeric97 unique values
0 missing
ATS7mnumeric99 unique values
0 missing
ATS7pnumeric100 unique values
0 missing
ATS7snumeric99 unique values
0 missing
ATS7vnumeric98 unique values
0 missing
ATS8enumeric98 unique values
0 missing
ATS8inumeric101 unique values
0 missing
ATS8mnumeric100 unique values
0 missing
ATS8pnumeric99 unique values
0 missing
ATS8snumeric99 unique values
0 missing
ATS8vnumeric98 unique values
0 missing
ATSC1enumeric82 unique values
0 missing
ATSC1inumeric95 unique values
0 missing
ATSC1mnumeric99 unique values
0 missing
ATSC1pnumeric100 unique values
0 missing
ATSC1snumeric101 unique values
0 missing
ATSC1vnumeric100 unique values
0 missing
ATSC2enumeric88 unique values
0 missing
ATSC2inumeric95 unique values
0 missing
ATSC2mnumeric100 unique values
0 missing
Show all 67 features

62 properties

NumberOfInstances
102
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.
Quartile2KurtosisOfNumericAtts
0.31
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
0.66
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2MeansOfNumericAtts
4.22
Second quartile (Median) of means 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
-0.01
Mean skewness among attributes of the numeric type.
Quartile2MutualInformation
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
1.24
Mean standard deviation of attributes of the numeric type.
Quartile2SkewnessOfNumericAtts
0.14
Second quartile (Median) of skewness among attributes of the numeric type.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinAttributeEntropy
Minimal entropy among attributes.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.34
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-0.63
Minimum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
0.1
Minimum of means among attributes of the numeric type.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
MaxKurtosisOfNumericAtts
18.68
Maximum kurtosis 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
3.61
Third quartile of kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
121.8
Maximum of means among attributes of the numeric type.
MinNominalAttDistinctValues
The minimal number of distinct values among attributes of the nominal type.
PercentageOfNumericFeatures
98.51
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
5.33
Third quartile of means among attributes of the numeric type.
MaxMutualInformation
Maximum mutual information between the nominal attributes and the target attribute.
MinSkewnessOfNumericAtts
-3.16
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.49
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinStdDevOfNumericAtts
0.07
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
0.42
Third quartile of skewness among attributes of the numeric type.
MaxSkewnessOfNumericAtts
2.41
Maximum skewness among attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.17
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
0.45
Third quartile of standard deviation of attributes of the numeric type.
MaxStdDevOfNumericAtts
23.71
Maximum standard deviation of attributes of the numeric type.
MinorityClassSize
Number of instances belonging to the least frequent class.
Quartile1MeansOfNumericAtts
4
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.
MeanAttributeEntropy
Average entropy of the attributes.
NumberOfBinaryFeatures
0
Number of binary attributes.
Quartile1MutualInformation
First quartile of mutual information between the nominal attributes and the target attribute.
MeanKurtosisOfNumericAtts
2.25
Mean kurtosis among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.22
First quartile of skewness among attributes of the numeric type.
MeanMeansOfNumericAtts
6.84
Mean of means among attributes of the numeric type.
Quartile1StdDevOfNumericAtts
0.25
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
-0.09
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile2AttributeEntropy
Second quartile (Median) of entropy among 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.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4954
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4954
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4954
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4954
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4954
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4954
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4954
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4954
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4954
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4954
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4954
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4954
0 runs - estimation_procedure: 50 times Clustering
Define a new task