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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3107

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3107

deactivated ARFF Publicly available Visibility: public Uploaded 14-07-2016 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: CHEMBL3107 (TID: 11729), and it has 53 rows and 43 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).

45 features

pXC50 (target)numeric48 unique values
0 missing
molecule_id (row identifier)nominal53 unique values
0 missing
AMWnumeric44 unique values
0 missing
C.numeric40 unique values
0 missing
H.numeric40 unique values
0 missing
Menumeric38 unique values
0 missing
Minumeric12 unique values
0 missing
Mpnumeric26 unique values
0 missing
Mvnumeric36 unique values
0 missing
MWnumeric44 unique values
0 missing
N.numeric16 unique values
0 missing
nABnumeric5 unique values
0 missing
nATnumeric38 unique values
0 missing
nBnumeric1 unique values
0 missing
nBMnumeric26 unique values
0 missing
nBOnumeric39 unique values
0 missing
nBRnumeric1 unique values
0 missing
nBTnumeric41 unique values
0 missing
nCnumeric25 unique values
0 missing
nCLnumeric1 unique values
0 missing
nCspnumeric1 unique values
0 missing
nCsp2numeric10 unique values
0 missing
nCsp3numeric29 unique values
0 missing
nDBnumeric19 unique values
0 missing
nFnumeric1 unique values
0 missing
nHnumeric26 unique values
0 missing
nHetnumeric26 unique values
0 missing
nHMnumeric12 unique values
0 missing
nInumeric1 unique values
0 missing
nNnumeric6 unique values
0 missing
nOnumeric23 unique values
0 missing
nPnumeric2 unique values
0 missing
nSnumeric12 unique values
0 missing
nSKnumeric37 unique values
0 missing
nTBnumeric1 unique values
0 missing
nXnumeric1 unique values
0 missing
O.numeric43 unique values
0 missing
RBFnumeric35 unique values
0 missing
RBNnumeric28 unique values
0 missing
SCBOnumeric40 unique values
0 missing
Senumeric44 unique values
0 missing
Sinumeric44 unique values
0 missing
Spnumeric44 unique values
0 missing
Svnumeric44 unique values
0 missing
X.numeric1 unique values
0 missing

62 properties

53
Number of instances (rows) of the dataset.
45
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.
44
Number of numeric attributes.
1
Number of nominal attributes.
24.85
Mean standard deviation of 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.
Minimal entropy among attributes.
-0.26
Second quartile (Median) of skewness among attributes of the numeric type.
Number of instances belonging to the most frequent class.
-1.14
Minimum kurtosis among attributes of the numeric type.
0
Percentage of binary attributes.
4.93
Second quartile (Median) of standard deviation of attributes of the numeric type.
Maximum entropy among attributes.
0
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
53
Maximum kurtosis among attributes of the numeric type.
Minimal mutual information between the nominal attributes and the target attribute.
0
Percentage of missing values.
-0.15
Third quartile of kurtosis among attributes of the numeric type.
1658.56
Maximum of means among attributes of the numeric type.
The minimal number of distinct values among attributes of the nominal type.
97.78
Percentage of numeric attributes.
63.39
Third quartile of means among attributes of the numeric type.
Maximum mutual information between the nominal attributes and the target attribute.
-1.56
Minimum skewness among attributes of the numeric type.
2.22
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
Minimum standard deviation of attributes of the numeric type.
First quartile of entropy among attributes.
0.05
Third quartile of skewness among attributes of the numeric type.
7.28
Maximum skewness among attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
-0.88
First quartile of kurtosis among attributes of the numeric type.
22.56
Third quartile of standard deviation of attributes of the numeric type.
550.43
Maximum standard deviation of attributes of the numeric type.
Average entropy of the attributes.
Number of instances belonging to the least frequent class.
0.32
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
3.56
Mean kurtosis among attributes of the numeric type.
0
Number of binary attributes.
First quartile of mutual information between the nominal attributes and the target attribute.
76.4
Mean of means among attributes of the numeric type.
-0.55
First quartile of skewness among attributes of the numeric type.
Average mutual information between the nominal attributes and the target attribute.
0.02
First quartile of standard deviation of attributes of the numeric type.
0.37
Average class difference between consecutive instances.
An estimate of the amount of irrelevant information in the attributes regarding the class. Equals (MeanAttributeEntropy - MeanMutualInformation) divided by MeanMutualInformation.
Second quartile (Median) of entropy among attributes.
Entropy of the target attribute values.
Average number of distinct values among the attributes of the nominal type.
-0.35
Second quartile (Median) of kurtosis among attributes of the numeric type.
0.85
Number of attributes divided by the number of instances.
0.34
Mean skewness among attributes of the numeric type.
10.16
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.

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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