Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2169722

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2169722

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: CHEMBL2169722 (TID: 105233), and it has 23 rows and 54 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.

56 features

pXC50 (target)numeric23 unique values
0 missing
molecule_id (row identifier)nominal23 unique values
0 missing
BLInumeric20 unique values
0 missing
X1Avnumeric18 unique values
0 missing
Eig03_AEA.dm.numeric19 unique values
0 missing
Eig05_AEA.dm.numeric20 unique values
0 missing
Eig08_AEA.dm.numeric19 unique values
0 missing
Psi_i_snumeric20 unique values
0 missing
AACnumeric19 unique values
0 missing
AECCnumeric14 unique values
0 missing
ALOGPnumeric22 unique values
0 missing
ALOGP2numeric22 unique values
0 missing
AMRnumeric21 unique values
0 missing
AMWnumeric22 unique values
0 missing
ARRnumeric12 unique values
0 missing
ATS1enumeric22 unique values
0 missing
ATS1inumeric22 unique values
0 missing
ATS1mnumeric21 unique values
0 missing
ATS1pnumeric22 unique values
0 missing
ATS1snumeric22 unique values
0 missing
ATS1vnumeric21 unique values
0 missing
ATS2enumeric22 unique values
0 missing
ATS2inumeric22 unique values
0 missing
ATS2mnumeric22 unique values
0 missing
ATS2pnumeric21 unique values
0 missing
ATS2snumeric21 unique values
0 missing
ATS2vnumeric20 unique values
0 missing
ATS3enumeric22 unique values
0 missing
ATS3inumeric22 unique values
0 missing
ATS3mnumeric20 unique values
0 missing
ATS3pnumeric21 unique values
0 missing
ATS3snumeric22 unique values
0 missing
ATS3vnumeric21 unique values
0 missing
ATS4enumeric22 unique values
0 missing
ATS4inumeric21 unique values
0 missing
ATS4mnumeric22 unique values
0 missing
ATS4pnumeric21 unique values
0 missing
ATS4snumeric21 unique values
0 missing
ATS4vnumeric21 unique values
0 missing
ATS5enumeric22 unique values
0 missing
ATS5inumeric21 unique values
0 missing
ATS5mnumeric21 unique values
0 missing
ATS5pnumeric22 unique values
0 missing
ATS5snumeric22 unique values
0 missing
ATS5vnumeric20 unique values
0 missing
ATS6enumeric21 unique values
0 missing
ATS6inumeric21 unique values
0 missing
ATS6mnumeric22 unique values
0 missing
ATS6pnumeric22 unique values
0 missing
ATS6snumeric22 unique values
0 missing
ATS6vnumeric21 unique values
0 missing
ATS7enumeric22 unique values
0 missing
ATS7inumeric20 unique values
0 missing
ATS7mnumeric22 unique values
0 missing
ATS7pnumeric20 unique values
0 missing
ATS7snumeric22 unique values
0 missing
Show all 56 features

62 properties

NumberOfInstances
23
Number of instances (rows) of the dataset.
NumberOfFeatures
56
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
55
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
2.43
Number of attributes divided by the number of instances.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile2KurtosisOfNumericAtts
0.29
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
-0.16
Mean skewness among attributes of the numeric type.
Quartile2MeansOfNumericAtts
4.02
Second quartile (Median) of means among attributes of the numeric type.
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
0.44
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
-0.16
Second quartile (Median) of skewness among attributes of the numeric type.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-0.94
Minimum kurtosis among attributes of the numeric type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.1
Second quartile (Median) of standard deviation of attributes of the numeric type.
MaxKurtosisOfNumericAtts
2.97
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
0.32
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
103.83
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
1.3
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
98.21
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
5.03
Third quartile of means among attributes of the numeric type.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-1.36
Minimum skewness among attributes of the numeric type.
PercentageOfSymbolicFeatures
1.79
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
MaxSkewnessOfNumericAtts
1.25
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.01
Minimum standard deviation of attributes of the numeric type.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
0.14
Third quartile of skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
7.71
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
Quartile1KurtosisOfNumericAtts
-0.4
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
0.13
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
3.87
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
0.52
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
7.2
Mean of means among attributes of the numeric type.
Quartile1SkewnessOfNumericAtts
-0.51
First quartile of skewness among attributes of the numeric type.
AutoCorrelation
0.27
Average class difference between consecutive instances.
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
Quartile1StdDevOfNumericAtts
0.08
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-CHEMBL2169722
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2169722
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2169722
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2169722
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2169722
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2169722
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2169722
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2169722
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2169722
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2169722
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2169722
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2169722
0 runs - estimation_procedure: 50 times Clustering
Define a new task