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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2185

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2185

deactivated ARFF Publicly available Visibility: public Uploaded 15-07-2016 by unknown
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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: CHEMBL2185 (TID: 10781), and it has 2044 rows and 28 features (not including molecule IDs and class feature: molecule_id and pXC50). The features represent Basic 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.

30 features

pXC50 (target)numeric488 unique values
0 missing
RBNnumeric20 unique values
0 missing
Mpnumeric183 unique values
0 missing
H.numeric207 unique values
0 missing
Mvnumeric188 unique values
0 missing
O.numeric114 unique values
0 missing
nCsp2numeric29 unique values
0 missing
RBFnumeric160 unique values
0 missing
nCsp3numeric21 unique values
0 missing
Minumeric84 unique values
0 missing
nHnumeric45 unique values
0 missing
nSnumeric4 unique values
0 missing
nABnumeric28 unique values
0 missing
nBMnumeric34 unique values
0 missing
SCBOnumeric114 unique values
0 missing
molecule_id (row identifier)nominal2044 unique values
0 missing
N.numeric179 unique values
0 missing
nCnumeric37 unique values
0 missing
C.numeric166 unique values
0 missing
nHetnumeric22 unique values
0 missing
nNnumeric15 unique values
0 missing
nATnumeric79 unique values
0 missing
Sinumeric1617 unique values
0 missing
nSKnumeric47 unique values
0 missing
Senumeric1583 unique values
0 missing
MWnumeric1582 unique values
0 missing
nBTnumeric83 unique values
0 missing
Svnumeric1623 unique values
0 missing
Spnumeric1465 unique values
0 missing
nBOnumeric51 unique values
0 missing
Show all 30 features

62 properties

NumberOfInstances
2044
Number of instances (rows) of the dataset.
NumberOfFeatures
30
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
29
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
96.67
Percentage of numeric attributes.
PercentageOfSymbolicFeatures
3.33
Percentage of nominal attributes.
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile1KurtosisOfNumericAtts
0.23
First quartile of kurtosis among attributes of the numeric type.
Quartile1MeansOfNumericAtts
4.85
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
0.35
First quartile of skewness among attributes of the numeric type.
Quartile1StdDevOfNumericAtts
2.33
First quartile of standard deviation of attributes of the numeric type.
Quartile2AttributeEntropy
Second quartile (Median) of entropy among attributes.
Quartile2KurtosisOfNumericAtts
0.52
Second quartile (Median) of kurtosis among attributes of the numeric type.
Quartile2MeansOfNumericAtts
20.46
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
0.4
Second quartile (Median) of skewness among attributes of the numeric type.
Quartile2StdDevOfNumericAtts
5.18
Second quartile (Median) of standard deviation of attributes of the numeric type.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
Quartile3KurtosisOfNumericAtts
1.15
Third quartile of kurtosis among attributes of the numeric type.
Quartile3MeansOfNumericAtts
41.69
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
0.53
Third quartile of skewness among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
8.66
Third quartile of standard deviation of attributes of the numeric type.
AutoCorrelation
0.03
Average class difference between consecutive instances.
MeanMeansOfNumericAtts
34.97
Mean of means among attributes of the numeric type.
ClassEntropy
Entropy of the target attribute values.
Dimensionality
0.01
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
7.08
Maximum kurtosis among attributes of the numeric type.
MaxMeansOfNumericAtts
406.71
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
1.66
Maximum skewness among attributes of the numeric type.
MaxStdDevOfNumericAtts
102.18
Maximum standard deviation of attributes of the numeric type.
MeanAttributeEntropy
Average entropy of the attributes.
MeanKurtosisOfNumericAtts
1.1
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
0.46
Mean skewness among attributes of the numeric type.
MeanStdDevOfNumericAtts
8.97
Mean standard deviation of attributes of the numeric type.
MinAttributeEntropy
Minimal entropy among attributes.
MinKurtosisOfNumericAtts
-0.76
Minimum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
0.09
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
-0.4
Minimum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.01
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-CHEMBL2185
1 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2185
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2185
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2185
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2185
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2185
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2185
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2185
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2185
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2185
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2185
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2185
0 runs - estimation_procedure: 50 times Clustering
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