Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4036

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4036

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: CHEMBL4036 (TID: 12947), and it has 1287 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)numeric160 unique values
0 missing
molecule_id (row identifier)nominal1287 unique values
0 missing
AMWnumeric901 unique values
0 missing
C.numeric158 unique values
0 missing
H.numeric199 unique values
0 missing
Menumeric93 unique values
0 missing
Minumeric80 unique values
0 missing
Mpnumeric173 unique values
0 missing
Mvnumeric179 unique values
0 missing
MWnumeric1083 unique values
0 missing
N.numeric155 unique values
0 missing
nABnumeric27 unique values
0 missing
nATnumeric75 unique values
0 missing
nBnumeric1 unique values
0 missing
nBMnumeric31 unique values
0 missing
nBOnumeric45 unique values
0 missing
nBRnumeric3 unique values
0 missing
nBTnumeric79 unique values
0 missing
nCnumeric33 unique values
0 missing
nCLnumeric4 unique values
0 missing
nCspnumeric4 unique values
0 missing
nCsp2numeric27 unique values
0 missing
nCsp3numeric17 unique values
0 missing
nDBnumeric8 unique values
0 missing
nFnumeric7 unique values
0 missing
nHnumeric41 unique values
0 missing
nHetnumeric18 unique values
0 missing
nHMnumeric5 unique values
0 missing
nInumeric3 unique values
0 missing
nNnumeric13 unique values
0 missing
nOnumeric9 unique values
0 missing
nPnumeric2 unique values
0 missing
nSnumeric4 unique values
0 missing
nSKnumeric41 unique values
0 missing
nTBnumeric3 unique values
0 missing
nXnumeric8 unique values
0 missing
O.numeric104 unique values
0 missing
RBFnumeric151 unique values
0 missing
RBNnumeric17 unique values
0 missing
SCBOnumeric106 unique values
0 missing
Senumeric1065 unique values
0 missing
Sinumeric1095 unique values
0 missing
Spnumeric1018 unique values
0 missing
Svnumeric1094 unique values
0 missing
X.numeric87 unique values
0 missing

107 properties

1287
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.
0.45
First quartile of standard deviation of attributes of the numeric type.
Area Under the ROC Curve achieved by the landmarker weka.classifiers.trees.REPTree -L 2
Error rate achieved by the landmarker weka.classifiers.lazy.IBk -E "weka.attributeSelection.CfsSubsetEval -P 1 -E 1" -S "weka.attributeSelection.BestFirst -D 1 -N 5" -W
Area Under the ROC Curve achieved by the landmarker weka.classifiers.lazy.IBk
Kappa coefficient achieved by the landmarker weka.classifiers.trees.J48 -C .001
2.04
Mean skewness among attributes of the numeric type.
Second quartile (Median) of entropy among attributes.
Error rate achieved by the landmarker weka.classifiers.trees.REPTree -L 2
Kappa coefficient achieved by the landmarker weka.classifiers.lazy.IBk -E "weka.attributeSelection.CfsSubsetEval -P 1 -E 1" -S "weka.attributeSelection.BestFirst -D 1 -N 5" -W
Error rate achieved by the landmarker weka.classifiers.lazy.IBk
Percentage of instances belonging to the most frequent class.
5.6
Mean standard deviation of attributes of the numeric type.
1.04
Second quartile (Median) of kurtosis among attributes of the numeric type.
Kappa coefficient achieved by the landmarker weka.classifiers.trees.REPTree -L 2
Entropy of the target attribute values.
Kappa coefficient achieved by the landmarker weka.classifiers.lazy.IBk
Number of instances belonging to the most frequent class.
Minimal entropy among attributes.
4.29
Second quartile (Median) of means among attributes of the numeric type.
Area Under the ROC Curve achieved by the landmarker weka.classifiers.trees.REPTree -L 3
Area Under the ROC Curve achieved by the landmarker weka.classifiers.trees.DecisionStump
Maximum entropy among attributes.
-0.27
Minimum kurtosis among attributes of the numeric type.
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
Error rate achieved by the landmarker weka.classifiers.trees.REPTree -L 3
Error rate achieved by the landmarker weka.classifiers.trees.DecisionStump
1287
Maximum kurtosis among attributes of the numeric type.
0
Minimum of means among attributes of the numeric type.
0.91
Second quartile (Median) of skewness among attributes of the numeric type.
Kappa coefficient achieved by the landmarker weka.classifiers.trees.REPTree -L 3
Kappa coefficient achieved by the landmarker weka.classifiers.trees.DecisionStump
371.02
Maximum of means among attributes of the numeric type.
Minimal mutual information between the nominal attributes and the target attribute.
0
Percentage of binary attributes.
2.38
Second quartile (Median) of standard deviation of attributes of the numeric type.
Area Under the ROC Curve achieved by the landmarker weka.classifiers.trees.RandomTree -depth 1
0.03
Number of attributes divided by the number of instances.
Maximum mutual information between the nominal attributes and the target attribute.
The minimal number of distinct values among attributes of the nominal type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
Error rate achieved by the landmarker weka.classifiers.trees.RandomTree -depth 1
Number of attributes needed to optimally describe the class (under the assumption of independence among attributes). Equals ClassEntropy divided by MeanMutualInformation.
The maximum number of distinct values among attributes of the nominal type.
-0.39
Minimum skewness among attributes of the numeric type.
0
Percentage of missing values.
6.32
Third quartile of kurtosis among attributes of the numeric type.
0.18
Average class difference between consecutive instances.
Kappa coefficient achieved by the landmarker weka.classifiers.trees.RandomTree -depth 1
Area Under the ROC Curve achieved by the landmarker weka.classifiers.trees.J48 -C .00001
35.87
Maximum skewness among attributes of the numeric type.
0
Minimum standard deviation of attributes of the numeric type.
97.78
Percentage of numeric attributes.
28.52
Third quartile of means among attributes of the numeric type.
Area Under the ROC Curve achieved by the landmarker weka.classifiers.trees.DecisionStump -E "weka.attributeSelection.CfsSubsetEval -P 1 -E 1" -S "weka.attributeSelection.BestFirst -D 1 -N 5" -W
Area Under the ROC Curve achieved by the landmarker weka.classifiers.trees.RandomTree -depth 2
Error rate achieved by the landmarker weka.classifiers.trees.J48 -C .00001
88.85
Maximum 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.
2.22
Percentage of nominal attributes.
Third quartile of mutual information between the nominal attributes and the target attribute.
Error rate achieved by the landmarker weka.classifiers.trees.DecisionStump -E "weka.attributeSelection.CfsSubsetEval -P 1 -E 1" -S "weka.attributeSelection.BestFirst -D 1 -N 5" -W
Error rate achieved by the landmarker weka.classifiers.trees.RandomTree -depth 2
Kappa coefficient achieved by the landmarker weka.classifiers.trees.J48 -C .00001
Average entropy of the attributes.
Area Under the ROC Curve achieved by the landmarker weka.classifiers.bayes.NaiveBayes
First quartile of entropy among attributes.
1.75
Third quartile of skewness among attributes of the numeric type.
Kappa coefficient achieved by the landmarker weka.classifiers.trees.DecisionStump -E "weka.attributeSelection.CfsSubsetEval -P 1 -E 1" -S "weka.attributeSelection.BestFirst -D 1 -N 5" -W
Kappa coefficient achieved by the landmarker weka.classifiers.trees.RandomTree -depth 2
Area Under the ROC Curve achieved by the landmarker weka.classifiers.trees.J48 -C .0001
34.41
Mean kurtosis among attributes of the numeric type.
Error rate achieved by the landmarker weka.classifiers.bayes.NaiveBayes
0.47
First quartile of kurtosis among attributes of the numeric type.
6.36
Third quartile of standard deviation of attributes of the numeric type.
Area Under the ROC Curve achieved by the landmarker weka.classifiers.bayes.NaiveBayes -E "weka.attributeSelection.CfsSubsetEval -P 1 -E 1" -S "weka.attributeSelection.BestFirst -D 1 -N 5" -W
Area Under the ROC Curve achieved by the landmarker weka.classifiers.trees.RandomTree -depth 3
Error rate achieved by the landmarker weka.classifiers.trees.J48 -C .0001
21.48
Mean of means among attributes of the numeric type.
Kappa coefficient achieved by the landmarker weka.classifiers.bayes.NaiveBayes
0.59
First quartile of means among attributes of the numeric type.
Area Under the ROC Curve achieved by the landmarker weka.classifiers.trees.REPTree -L 1
Error rate achieved by the landmarker weka.classifiers.bayes.NaiveBayes -E "weka.attributeSelection.CfsSubsetEval -P 1 -E 1" -S "weka.attributeSelection.BestFirst -D 1 -N 5" -W
Error rate achieved by the landmarker weka.classifiers.trees.RandomTree -depth 3
Kappa coefficient achieved by the landmarker weka.classifiers.trees.J48 -C .0001
Average mutual information between the nominal attributes and the target attribute.
0
Number of binary attributes.
First quartile of mutual information between the nominal attributes and the target attribute.
Error rate achieved by the landmarker weka.classifiers.trees.REPTree -L 1
Kappa coefficient achieved by the landmarker weka.classifiers.bayes.NaiveBayes -E "weka.attributeSelection.CfsSubsetEval -P 1 -E 1" -S "weka.attributeSelection.BestFirst -D 1 -N 5" -W
Kappa coefficient achieved by the landmarker weka.classifiers.trees.RandomTree -depth 3
Area Under the ROC Curve achieved by the landmarker weka.classifiers.trees.J48 -C .001
An estimate of the amount of irrelevant information in the attributes regarding the class. Equals (MeanAttributeEntropy - MeanMutualInformation) divided by MeanMutualInformation.
0.42
First quartile of skewness among attributes of the numeric type.
Kappa coefficient achieved by the landmarker weka.classifiers.trees.REPTree -L 1
Area Under the ROC Curve achieved by the landmarker weka.classifiers.lazy.IBk -E "weka.attributeSelection.CfsSubsetEval -P 1 -E 1" -S "weka.attributeSelection.BestFirst -D 1 -N 5" -W
Standard deviation of the number of distinct values among attributes of the nominal type.
Error rate achieved by the landmarker weka.classifiers.trees.J48 -C .001
Average number of distinct values among the attributes of the nominal 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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