Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5330

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL5330

deactivated ARFF Publicly available Visibility: public Uploaded 04-04-2016 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: CHEMBL5330 (TID: CHEMBL5330), and it has 949 rows and 43 features (including IDs and class feature: molecule_id and pXC50). The features represent Molecular Descriptors which were generated from SMILES strings (with imputation of missing values if they exist).

45 features

pXC50 (target)numeric80 unique values
0 missing
molecule_id (row identifier)nominal949 unique values
0 missing
AMWnumeric696 unique values
0 missing
C.numeric144 unique values
0 missing
H.numeric180 unique values
0 missing
Menumeric82 unique values
0 missing
Minumeric75 unique values
0 missing
Mpnumeric156 unique values
0 missing
Mvnumeric162 unique values
0 missing
MWnumeric824 unique values
0 missing
N.numeric143 unique values
0 missing
nABnumeric25 unique values
0 missing
nATnumeric69 unique values
0 missing
nBnumeric1 unique values
0 missing
nBMnumeric30 unique values
0 missing
nBOnumeric43 unique values
0 missing
nBRnumeric3 unique values
0 missing
nBTnumeric73 unique values
0 missing
nCnumeric32 unique values
0 missing
nCLnumeric4 unique values
0 missing
nCspnumeric4 unique values
0 missing
nCsp2numeric27 unique values
0 missing
nCsp3numeric18 unique values
0 missing
nDBnumeric7 unique values
0 missing
nFnumeric7 unique values
0 missing
nHnumeric41 unique values
0 missing
nHetnumeric14 unique values
0 missing
nHMnumeric5 unique values
0 missing
nInumeric3 unique values
0 missing
nNnumeric10 unique values
0 missing
nOnumeric8 unique values
0 missing
nPnumeric2 unique values
0 missing
nSnumeric4 unique values
0 missing
nSKnumeric38 unique values
0 missing
nTBnumeric3 unique values
0 missing
nXnumeric7 unique values
0 missing
O.numeric96 unique values
0 missing
RBFnumeric138 unique values
0 missing
RBNnumeric15 unique values
0 missing
SCBOnumeric99 unique values
0 missing
Senumeric808 unique values
0 missing
Sinumeric829 unique values
0 missing
Spnumeric786 unique values
0 missing
Svnumeric835 unique values
0 missing
X.numeric82 unique values
0 missing

62 properties

949
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.
29.23
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.
97.78
Percentage of numeric 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.
-0.48
Minimum skewness among attributes of the numeric type.
2.22
Percentage of nominal attributes.
1.42
Third quartile of skewness among attributes of the numeric type.
30.81
Maximum skewness among attributes of the numeric type.
0
Minimum standard deviation of attributes of the numeric type.
First quartile of entropy among attributes.
6.29
Third quartile of standard deviation of attributes of the numeric type.
89.8
Maximum standard deviation of attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
0.19
First quartile of kurtosis 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.
Number of instances belonging to the least frequent class.
0.62
First quartile of means among attributes of the numeric type.
26.91
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.
21.92
Mean of means among attributes of the numeric type.
0.31
First quartile of skewness among attributes of the numeric type.
0.22
Average class difference between consecutive instances.
Average mutual information between the nominal attributes and the target attribute.
0.41
First quartile of standard deviation of attributes of the numeric type.
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.
Second quartile (Median) of entropy among attributes.
0.05
Number of attributes divided by the number of instances.
Average number of distinct values among the attributes of the nominal type.
0.65
Second quartile (Median) of kurtosis 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.
1.88
Mean skewness among attributes of the numeric type.
4.37
Second quartile (Median) of means among attributes of the numeric type.
Percentage of instances belonging to the most frequent class.
5.6
Mean standard deviation of attributes of the numeric type.
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
Number of instances belonging to the most frequent class.
Minimal entropy among attributes.
0.59
Second quartile (Median) of skewness among attributes of the numeric type.
Maximum entropy among attributes.
-0.46
Minimum kurtosis among attributes of the numeric type.
0
Percentage of binary attributes.
2.29
Second quartile (Median) of standard deviation of attributes of the numeric type.
Third quartile of entropy among attributes.
949
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.
3.28
Third quartile of kurtosis among attributes of the numeric type.
379.41
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.

3 tasks

0 runs - estimation_procedure: 50 times Clustering
0 runs - estimation_procedure: 50 times Clustering
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