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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3815

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3815

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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: CHEMBL3815 (TID: 11320), and it has 541 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)numeric297 unique values
0 missing
nFnumeric4 unique values
0 missing
nDBnumeric9 unique values
0 missing
nHnumeric49 unique values
0 missing
nHetnumeric19 unique values
0 missing
nHMnumeric4 unique values
0 missing
nInumeric1 unique values
0 missing
nNnumeric6 unique values
0 missing
nOnumeric17 unique values
0 missing
nPnumeric3 unique values
0 missing
nSnumeric3 unique values
0 missing
nSKnumeric47 unique values
0 missing
nTBnumeric3 unique values
0 missing
nXnumeric4 unique values
0 missing
O.numeric153 unique values
0 missing
RBFnumeric148 unique values
0 missing
RBNnumeric30 unique values
0 missing
SCBOnumeric83 unique values
0 missing
Senumeric395 unique values
0 missing
Sinumeric403 unique values
0 missing
Spnumeric393 unique values
0 missing
Svnumeric401 unique values
0 missing
X.numeric25 unique values
0 missing
nATnumeric83 unique values
0 missing
AMWnumeric374 unique values
0 missing
C.numeric140 unique values
0 missing
H.numeric159 unique values
0 missing
Menumeric77 unique values
0 missing
Minumeric45 unique values
0 missing
Mpnumeric110 unique values
0 missing
Mvnumeric130 unique values
0 missing
MWnumeric401 unique values
0 missing
N.numeric56 unique values
0 missing
nABnumeric12 unique values
0 missing
molecule_id (row identifier)nominal541 unique values
0 missing
nBnumeric1 unique values
0 missing
nBMnumeric25 unique values
0 missing
nBOnumeric48 unique values
0 missing
nBRnumeric2 unique values
0 missing
nBTnumeric85 unique values
0 missing
nCnumeric38 unique values
0 missing
nCLnumeric4 unique values
0 missing
nCspnumeric3 unique values
0 missing
nCsp2numeric24 unique values
0 missing
nCsp3numeric28 unique values
0 missing

62 properties

541
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.
First quartile of mutual information between the nominal attributes and the target attribute.
0
Percentage of binary attributes.
0
Percentage of instances having missing values.
0
Percentage of missing values.
97.78
Percentage of numeric attributes.
2.22
Percentage of nominal attributes.
First quartile of entropy among attributes.
-0.79
First quartile of kurtosis among attributes of the numeric type.
0.27
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
0.1
First quartile of skewness among attributes of the numeric type.
0.32
First quartile of standard deviation of attributes of the numeric type.
Second quartile (Median) of entropy among attributes.
-0
Second quartile (Median) of kurtosis among attributes of the numeric type.
7.45
Second quartile (Median) of means among attributes of the numeric type.
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
0.42
Second quartile (Median) of skewness among attributes of the numeric type.
3.27
Second quartile (Median) of standard deviation of attributes of the numeric type.
Third quartile of entropy among attributes.
1.93
Third quartile of kurtosis among attributes of the numeric type.
36.61
Third quartile of means among attributes of the numeric type.
Third quartile of mutual information between the nominal attributes and the target attribute.
1.3
Third quartile of skewness among attributes of the numeric type.
9.88
Third quartile of standard deviation of attributes of the numeric type.
-0.19
Average class difference between consecutive instances.
28.51
Mean of means among attributes of the numeric type.
Entropy of the target attribute values.
0.08
Number of attributes divided by the number of instances.
Number of attributes needed to optimally describe the class (under the assumption of independence among attributes). Equals ClassEntropy divided by MeanMutualInformation.
Percentage of instances belonging to the most frequent class.
Number of instances belonging to the most frequent class.
Maximum entropy among attributes.
85.98
Maximum kurtosis among attributes of the numeric type.
501.96
Maximum of means among attributes of the numeric type.
Maximum mutual information between the nominal attributes and the target attribute.
The maximum number of distinct values among attributes of the nominal type.
9.36
Maximum skewness among attributes of the numeric type.
153.48
Maximum standard deviation of attributes of the numeric type.
Average entropy of the attributes.
7.4
Mean kurtosis among attributes of the numeric type.
0
Number of binary attributes.
Average mutual information between the nominal attributes and the target attribute.
An estimate of the amount of irrelevant information in the attributes regarding the class. Equals (MeanAttributeEntropy - MeanMutualInformation) divided by MeanMutualInformation.
Average number of distinct values among the attributes of the nominal type.
1.32
Mean skewness among attributes of the numeric type.
8.73
Mean standard deviation of attributes of the numeric type.
Minimal entropy among attributes.
-1.4
Minimum kurtosis among attributes of the numeric type.
0
Minimum of means among attributes of the numeric type.
Minimal mutual information between the nominal attributes and the target attribute.
The minimal number of distinct values among attributes of the nominal type.
-0.96
Minimum skewness among attributes of the numeric type.
0
Minimum 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.

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
Define a new task

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