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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1981

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1981

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: CHEMBL1981 (TID: 35), and it has 1597 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)numeric390 unique values
0 missing
molecule_id (row identifier)nominal1597 unique values
0 missing
AMWnumeric1060 unique values
0 missing
C.numeric167 unique values
0 missing
H.numeric216 unique values
0 missing
Menumeric97 unique values
0 missing
Minumeric76 unique values
0 missing
Mpnumeric185 unique values
0 missing
Mvnumeric191 unique values
0 missing
MWnumeric1302 unique values
0 missing
N.numeric148 unique values
0 missing
nABnumeric26 unique values
0 missing
nATnumeric102 unique values
0 missing
nBnumeric1 unique values
0 missing
nBMnumeric37 unique values
0 missing
nBOnumeric72 unique values
0 missing
nBRnumeric5 unique values
0 missing
nBTnumeric106 unique values
0 missing
nCnumeric58 unique values
0 missing
nCLnumeric4 unique values
0 missing
nCspnumeric4 unique values
0 missing
nCsp2numeric38 unique values
0 missing
nCsp3numeric35 unique values
0 missing
nDBnumeric20 unique values
0 missing
nFnumeric6 unique values
0 missing
nHnumeric66 unique values
0 missing
nHetnumeric34 unique values
0 missing
nHMnumeric6 unique values
0 missing
nInumeric2 unique values
0 missing
nNnumeric21 unique values
0 missing
nOnumeric25 unique values
0 missing
nPnumeric2 unique values
0 missing
nSnumeric4 unique values
0 missing
nSKnumeric68 unique values
0 missing
nTBnumeric3 unique values
0 missing
nXnumeric7 unique values
0 missing
O.numeric127 unique values
0 missing
RBFnumeric174 unique values
0 missing
RBNnumeric38 unique values
0 missing
SCBOnumeric135 unique values
0 missing
Senumeric1302 unique values
0 missing
Sinumeric1330 unique values
0 missing
Spnumeric1238 unique values
0 missing
Svnumeric1324 unique values
0 missing
X.numeric84 unique values
0 missing

62 properties

1597
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.
0.66
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
55.46
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.
25.08
Mean of means among attributes of the numeric type.
1.06
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.
0.48
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.
14.17
Second quartile (Median) of kurtosis among attributes of the numeric type.
0.03
Number of attributes divided by the number of instances.
3.86
Mean skewness among attributes of the numeric type.
5.3
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.
11.54
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.
3.53
Second quartile (Median) of skewness among attributes of the numeric type.
Number of instances belonging to the most frequent class.
-0.17
Minimum kurtosis among attributes of the numeric type.
0
Percentage of binary attributes.
3.37
Second quartile (Median) of standard deviation of attributes of the numeric type.
Maximum entropy among attributes.
1597
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.
441.26
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.
24.68
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.
33.76
Third quartile of means among attributes of the numeric type.
The maximum number of distinct values among attributes of the nominal type.
-0.43
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.
39.96
Maximum skewness among attributes of the numeric type.
0
Minimum standard deviation of attributes of the numeric type.
First quartile of entropy among attributes.
4.47
Third quartile of skewness among attributes of the numeric type.
208.35
Maximum standard deviation of attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
2.22
First quartile of kurtosis among attributes of the numeric type.
13.22
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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