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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5261

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5261

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: CHEMBL5261 (TID: 101131), and it has 929 rows and 17 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.

19 features

pXC50 (target)numeric65 unique values
0 missing
molecule_id (row identifier)nominal929 unique values
0 missing
MWnumeric818 unique values
0 missing
nHetnumeric14 unique values
0 missing
nBOnumeric43 unique values
0 missing
SCBOnumeric100 unique values
0 missing
nSKnumeric38 unique values
0 missing
Svnumeric829 unique values
0 missing
Sinumeric822 unique values
0 missing
Senumeric797 unique values
0 missing
nNnumeric10 unique values
0 missing
Spnumeric788 unique values
0 missing
nATnumeric67 unique values
0 missing
nBTnumeric73 unique values
0 missing
nCnumeric33 unique values
0 missing
nABnumeric24 unique values
0 missing
nHnumeric39 unique values
0 missing
nBMnumeric29 unique values
0 missing
AMWnumeric698 unique values
0 missing

62 properties

929
Number of instances (rows) of the dataset.
19
Number of attributes (columns) of the dataset.
0
Number of distinct values of the target attribute (if it is nominal).
0
Number of missing values in the dataset.
0
Number of instances with at least one value missing.
18
Number of numeric attributes.
1
Number of nominal attributes.
94.74
Percentage of numeric attributes.
46.16
Third quartile of means among attributes of the numeric type.
Maximum mutual information between the nominal attributes and the target attribute.
The minimal number of distinct values among attributes of the nominal type.
5.26
Percentage of nominal attributes.
Third quartile of mutual information between the nominal attributes and the target attribute.
The maximum number of distinct values among attributes of the nominal type.
0.08
Minimum skewness among attributes of the numeric type.
First quartile of entropy among attributes.
0.48
Third quartile of skewness among attributes of the numeric type.
2.28
Maximum skewness among attributes of the numeric type.
0.58
Minimum standard deviation of attributes of the numeric type.
0.07
First quartile of kurtosis among attributes of the numeric type.
12.63
Third quartile of standard deviation of attributes of the numeric type.
89.13
Maximum standard deviation of attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
Number of instances belonging to the least frequent class.
15.85
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
Average entropy of the attributes.
0
Number of binary attributes.
First quartile of mutual information between the nominal attributes and the target attribute.
0.92
Mean kurtosis among attributes of the numeric type.
0.35
First quartile of skewness among attributes of the numeric type.
46.6
Mean of means among attributes of the numeric type.
4.4
First quartile of standard deviation of attributes of the numeric type.
0.47
Average class difference between consecutive instances.
Average mutual information between the nominal attributes and the target attribute.
Second quartile (Median) of entropy among attributes.
Entropy of the target attribute values.
An estimate of the amount of irrelevant information in the attributes regarding the class. Equals (MeanAttributeEntropy - MeanMutualInformation) divided by MeanMutualInformation.
0.13
Second quartile (Median) of kurtosis among attributes of the numeric type.
0.02
Number of attributes divided by the number of instances.
Average number of distinct values among the attributes of the nominal type.
28.76
Second quartile (Median) of means among attributes of the numeric type.
Number of attributes needed to optimally describe the class (under the assumption of independence among attributes). Equals ClassEntropy divided by MeanMutualInformation.
0.58
Mean skewness among attributes of the numeric type.
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
Percentage of instances belonging to the most frequent class.
11.66
Mean standard deviation of attributes of the numeric type.
0.43
Second quartile (Median) of skewness among attributes of the numeric type.
Number of instances belonging to the most frequent class.
Minimal entropy among attributes.
0
Percentage of binary attributes.
7.06
Second quartile (Median) of standard deviation of attributes of the numeric type.
Maximum entropy among attributes.
-0.36
Minimum kurtosis among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
9.5
Maximum kurtosis among attributes of the numeric type.
4.34
Minimum of means among attributes of the numeric type.
0
Percentage of missing values.
0.26
Third quartile of kurtosis among attributes of the numeric type.
382.66
Maximum of means among attributes of the numeric type.
Minimal mutual information between the nominal attributes and the target attribute.

12 tasks

1 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
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