Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3597

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3597

deactivated ARFF Publicly available Visibility: public Uploaded 14-07-2016 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: CHEMBL3597 (TID: 10625), and it has 40 rows and 58 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.

60 features

pXC50 (target)numeric38 unique values
0 missing
molecule_id (row identifier)nominal40 unique values
0 missing
CATS2D_02_LLnumeric15 unique values
0 missing
CATS2D_03_LLnumeric14 unique values
0 missing
RBFnumeric24 unique values
0 missing
Eig11_AEA.bo.numeric36 unique values
0 missing
AACnumeric32 unique values
0 missing
AECCnumeric29 unique values
0 missing
ALOGPnumeric34 unique values
0 missing
ALOGP2numeric36 unique values
0 missing
AMRnumeric36 unique values
0 missing
AMWnumeric33 unique values
0 missing
ARRnumeric15 unique values
0 missing
ATS1enumeric33 unique values
0 missing
ATS1inumeric33 unique values
0 missing
ATS1mnumeric32 unique values
0 missing
ATS1pnumeric33 unique values
0 missing
ATS1snumeric35 unique values
0 missing
ATS1vnumeric33 unique values
0 missing
ATS2enumeric32 unique values
0 missing
ATS2inumeric34 unique values
0 missing
ATS2mnumeric34 unique values
0 missing
ATS2pnumeric34 unique values
0 missing
ATS2snumeric37 unique values
0 missing
ATS2vnumeric33 unique values
0 missing
ATS3enumeric35 unique values
0 missing
ATS3inumeric31 unique values
0 missing
ATS3mnumeric35 unique values
0 missing
ATS3pnumeric38 unique values
0 missing
ATS3snumeric38 unique values
0 missing
ATS3vnumeric39 unique values
0 missing
ATS4enumeric37 unique values
0 missing
ATS4inumeric37 unique values
0 missing
ATS4mnumeric36 unique values
0 missing
ATS4pnumeric36 unique values
0 missing
ATS4snumeric39 unique values
0 missing
ATS4vnumeric37 unique values
0 missing
ATS5enumeric35 unique values
0 missing
ATS5inumeric37 unique values
0 missing
ATS5mnumeric39 unique values
0 missing
ATS5pnumeric38 unique values
0 missing
ATS5snumeric39 unique values
0 missing
ATS5vnumeric39 unique values
0 missing
ATS6enumeric37 unique values
0 missing
ATS6inumeric37 unique values
0 missing
ATS6mnumeric39 unique values
0 missing
ATS6pnumeric39 unique values
0 missing
ATS6snumeric39 unique values
0 missing
ATS6vnumeric39 unique values
0 missing
ATS7enumeric39 unique values
0 missing
ATS7inumeric39 unique values
0 missing
ATS7mnumeric38 unique values
0 missing
ATS7pnumeric39 unique values
0 missing
ATS7snumeric38 unique values
0 missing
ATS7vnumeric38 unique values
0 missing
ATS8enumeric38 unique values
0 missing
ATS8inumeric38 unique values
0 missing
ATS8mnumeric37 unique values
0 missing
ATS8pnumeric35 unique values
0 missing
ATS8snumeric39 unique values
0 missing
Show all 60 features

62 properties

NumberOfInstances
40
Number of instances (rows) of the dataset.
NumberOfFeatures
60
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
59
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
MeanAttributeEntropy
Average entropy of the attributes.
MinorityClassSize
Number of instances belonging to the least frequent class.
Quartile1MeansOfNumericAtts
3.49
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
0.79
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
6.11
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-1.48
First quartile of skewness among attributes of the numeric type.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.26
First quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.26
Average class difference between consecutive instances.
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.
ClassEntropy
Entropy of the target attribute values.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
0.58
Second quartile (Median) of kurtosis among attributes of the numeric type.
Dimensionality
1.5
Number of attributes divided by the number of instances.
MeanSkewnessOfNumericAtts
-1.21
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
4.05
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.
MeanStdDevOfNumericAtts
1.1
Mean standard deviation of 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.
MinAttributeEntropy
Minimal entropy among attributes.
Quartile2SkewnessOfNumericAtts
-1.35
Second quartile (Median) of skewness among attributes of the numeric type.
MajorityClassSize
Number of instances belonging to the most frequent class.
MinKurtosisOfNumericAtts
-1.07
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.37
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MaxKurtosisOfNumericAtts
3.24
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
0.08
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
94.27
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
1.22
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
98.33
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
4.98
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-2.02
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.67
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
1.29
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.03
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
-1.16
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
20
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
0.33
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
0.7
Third quartile of standard deviation of attributes of the numeric type.
Show all 62 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3597
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3597
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3597
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3597
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3597
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3597
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3597
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3597
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3597
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3597
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3597
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3597
0 runs - estimation_procedure: 50 times Clustering
Define a new task