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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL269

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL269

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: CHEMBL269 (TID: 10526), and it has 1814 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)numeric1122 unique values
0 missing
nFnumeric6 unique values
0 missing
nDBnumeric20 unique values
0 missing
nHnumeric84 unique values
0 missing
nHetnumeric41 unique values
0 missing
nHMnumeric4 unique values
0 missing
nInumeric2 unique values
0 missing
nNnumeric24 unique values
0 missing
nOnumeric24 unique values
0 missing
nPnumeric1 unique values
0 missing
nSnumeric4 unique values
0 missing
nSKnumeric94 unique values
0 missing
nTBnumeric2 unique values
0 missing
nXnumeric6 unique values
0 missing
O.numeric108 unique values
0 missing
RBFnumeric212 unique values
0 missing
RBNnumeric48 unique values
0 missing
SCBOnumeric166 unique values
0 missing
Senumeric1080 unique values
0 missing
Sinumeric1084 unique values
0 missing
Spnumeric1073 unique values
0 missing
Svnumeric1093 unique values
0 missing
X.numeric32 unique values
0 missing
nATnumeric151 unique values
0 missing
AMWnumeric816 unique values
0 missing
C.numeric171 unique values
0 missing
H.numeric165 unique values
0 missing
Menumeric59 unique values
0 missing
Minumeric48 unique values
0 missing
Mpnumeric114 unique values
0 missing
Mvnumeric126 unique values
0 missing
MWnumeric1091 unique values
0 missing
N.numeric103 unique values
0 missing
nABnumeric25 unique values
0 missing
molecule_id (row identifier)nominal1814 unique values
0 missing
nBnumeric1 unique values
0 missing
nBMnumeric44 unique values
0 missing
nBOnumeric97 unique values
0 missing
nBRnumeric2 unique values
0 missing
nBTnumeric150 unique values
0 missing
nCnumeric64 unique values
0 missing
nCLnumeric3 unique values
0 missing
nCspnumeric3 unique values
0 missing
nCsp2numeric41 unique values
0 missing
nCsp3numeric44 unique values
0 missing

62 properties

1814
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.
1.09
First quartile of kurtosis among attributes of the numeric type.
0.19
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
0.51
First quartile of skewness among attributes of the numeric type.
0.16
First quartile of standard deviation of attributes of the numeric type.
Second quartile (Median) of entropy among attributes.
6.9
Second quartile (Median) of kurtosis among attributes of the numeric type.
6.2
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.
2.19
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.
11.23
Third quartile of kurtosis among attributes of the numeric type.
41.45
Third quartile of means among attributes of the numeric type.
Third quartile of mutual information between the nominal attributes and the target attribute.
2.78
Third quartile of skewness among attributes of the numeric type.
15.03
Third quartile of standard deviation of attributes of the numeric type.
-0.43
Average class difference between consecutive instances.
33.12
Mean of means among attributes of the numeric type.
Entropy of the target attribute values.
0.02
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.
124.93
Maximum kurtosis among attributes of the numeric type.
578.7
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.
11.26
Maximum skewness among attributes of the numeric type.
238.61
Maximum standard deviation of attributes of the numeric type.
Average entropy of the attributes.
19.59
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.
2.78
Mean skewness among attributes of the numeric type.
12.83
Mean standard deviation of attributes of the numeric type.
Minimal entropy among attributes.
-0.97
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.
-0.22
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
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