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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL333

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL333

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: CHEMBL333 (TID: 13001), and it has 3617 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)numeric1141 unique values
0 missing
molecule_id (row identifier)nominal3617 unique values
0 missing
AMWnumeric1907 unique values
0 missing
C.numeric230 unique values
0 missing
H.numeric282 unique values
0 missing
Menumeric124 unique values
0 missing
Minumeric106 unique values
0 missing
Mpnumeric216 unique values
0 missing
Mvnumeric225 unique values
0 missing
MWnumeric2530 unique values
0 missing
N.numeric124 unique values
0 missing
nABnumeric25 unique values
0 missing
nATnumeric114 unique values
0 missing
nBnumeric1 unique values
0 missing
nBMnumeric40 unique values
0 missing
nBOnumeric78 unique values
0 missing
nBRnumeric3 unique values
0 missing
nBTnumeric115 unique values
0 missing
nCnumeric58 unique values
0 missing
nCLnumeric4 unique values
0 missing
nCspnumeric5 unique values
0 missing
nCsp2numeric40 unique values
0 missing
nCsp3numeric30 unique values
0 missing
nDBnumeric11 unique values
0 missing
nFnumeric9 unique values
0 missing
nHnumeric64 unique values
0 missing
nHetnumeric26 unique values
0 missing
nHMnumeric6 unique values
0 missing
nInumeric2 unique values
0 missing
nNnumeric12 unique values
0 missing
nOnumeric19 unique values
0 missing
nPnumeric2 unique values
0 missing
nSnumeric5 unique values
0 missing
nSKnumeric71 unique values
0 missing
nTBnumeric3 unique values
0 missing
nXnumeric11 unique values
0 missing
O.numeric174 unique values
0 missing
RBFnumeric222 unique values
0 missing
RBNnumeric34 unique values
0 missing
SCBOnumeric147 unique values
0 missing
Senumeric2585 unique values
0 missing
Sinumeric2646 unique values
0 missing
Spnumeric2351 unique values
0 missing
Svnumeric2609 unique values
0 missing
X.numeric105 unique values
0 missing

62 properties

3617
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.
Average entropy of the attributes.
Number of instances belonging to the least frequent class.
0.65
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
16.79
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.
25.35
Mean of means among attributes of the numeric type.
0.77
First quartile of skewness among attributes of the numeric type.
Average mutual information between the nominal attributes and the target attribute.
0.38
First quartile of standard deviation of attributes of the numeric type.
-0.29
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.
5.27
Second quartile (Median) of kurtosis among attributes of the numeric type.
0.01
Number of attributes divided by the number of instances.
2.05
Mean skewness among attributes of the numeric type.
7.03
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.
6.84
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.
0.98
Second quartile (Median) of skewness among attributes of the numeric type.
Number of instances belonging to the most frequent class.
-0.88
Minimum kurtosis among attributes of the numeric type.
0
Percentage of binary attributes.
2.57
Second quartile (Median) of standard deviation of attributes of the numeric type.
Maximum entropy among attributes.
236.47
Maximum kurtosis among attributes of the numeric type.
0
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
449.18
Maximum of means among attributes of the numeric type.
Minimal mutual information between the nominal attributes and the target attribute.
0
Percentage of missing values.
9.66
Third quartile of kurtosis 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.
97.78
Percentage of numeric attributes.
32.9
Third quartile of means among attributes of the numeric type.
The maximum number of distinct values among attributes of the nominal type.
-0.47
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.
15.44
Maximum skewness among attributes of the numeric type.
0
Minimum standard deviation of attributes of the numeric type.
First quartile of entropy among attributes.
2.94
Third quartile of skewness among attributes of the numeric type.
109.48
Maximum standard deviation of attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
2.18
First quartile of kurtosis among attributes of the numeric type.
7.52
Third quartile of standard deviation of attributes of the numeric type.

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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