Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2777

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2777

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: CHEMBL2777 (TID: CHEMBL2777), and it has 83 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)numeric26 unique values
0 missing
molecule_id (row identifier)nominal83 unique values
0 missing
AMWnumeric79 unique values
0 missing
C.numeric68 unique values
0 missing
H.numeric59 unique values
0 missing
Menumeric38 unique values
0 missing
Minumeric37 unique values
0 missing
Mpnumeric59 unique values
0 missing
Mvnumeric63 unique values
0 missing
MWnumeric82 unique values
0 missing
N.numeric53 unique values
0 missing
nABnumeric18 unique values
0 missing
nATnumeric38 unique values
0 missing
nBnumeric1 unique values
0 missing
nBMnumeric20 unique values
0 missing
nBOnumeric26 unique values
0 missing
nBRnumeric2 unique values
0 missing
nBTnumeric38 unique values
0 missing
nCnumeric21 unique values
0 missing
nCLnumeric3 unique values
0 missing
nCspnumeric3 unique values
0 missing
nCsp2numeric20 unique values
0 missing
nCsp3numeric16 unique values
0 missing
nDBnumeric6 unique values
0 missing
nFnumeric5 unique values
0 missing
nHnumeric29 unique values
0 missing
nHetnumeric9 unique values
0 missing
nHMnumeric4 unique values
0 missing
nInumeric2 unique values
0 missing
nNnumeric8 unique values
0 missing
nOnumeric7 unique values
0 missing
nPnumeric1 unique values
0 missing
nSnumeric3 unique values
0 missing
nSKnumeric23 unique values
0 missing
nTBnumeric2 unique values
0 missing
nXnumeric6 unique values
0 missing
O.numeric43 unique values
0 missing
RBFnumeric54 unique values
0 missing
RBNnumeric13 unique values
0 missing
SCBOnumeric45 unique values
0 missing
Senumeric82 unique values
0 missing
Sinumeric82 unique values
0 missing
Spnumeric81 unique values
0 missing
Svnumeric82 unique values
0 missing
X.numeric35 unique values
0 missing

107 properties

83
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.
81.25
Maximum standard deviation of attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
97.78
Percentage of numeric attributes.
34.61
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
Average entropy of the attributes.
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
3.76
Mean kurtosis among attributes of the numeric type.
Area Under the ROC Curve achieved by the landmarker weka.classifiers.bayes.NaiveBayes
First quartile of entropy among attributes.
1.3
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
25.6
Mean of means among attributes of the numeric type.
Error rate achieved by the landmarker weka.classifiers.bayes.NaiveBayes
-0.38
First quartile of kurtosis among attributes of the numeric type.
5.62
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
Average mutual information between the nominal attributes and the target attribute.
Kappa coefficient achieved by the landmarker weka.classifiers.bayes.NaiveBayes
0.66
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
An estimate of the amount of irrelevant information in the attributes regarding the class. Equals (MeanAttributeEntropy - MeanMutualInformation) divided by MeanMutualInformation.
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
Average number of distinct values among the attributes of the nominal type.
0.29
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
1.06
Mean skewness among attributes of the numeric type.
0.42
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
5.21
Mean standard deviation of 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.
Minimal entropy among attributes.
-0.18
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.
-0.84
Minimum kurtosis among attributes of the numeric type.
5.58
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
Minimum of means 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
83
Maximum kurtosis among attributes of the numeric type.
Minimal mutual information between the nominal attributes and the target attribute.
0.38
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
450.9
Maximum of means among attributes of the numeric type.
The minimal number of distinct values among attributes of the nominal type.
0
Percentage of binary attributes.
2.12
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
0.54
Number of attributes divided by the number of instances.
Maximum mutual information between the nominal attributes and the target attribute.
-0.81
Minimum skewness among attributes of the numeric 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
Minimum standard deviation of attributes of the numeric type.
0
Percentage of missing values.
1.69
Third quartile of kurtosis among attributes of the numeric type.
0.41
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
9.11
Maximum skewness among attributes of the numeric type.

11 tasks

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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