Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4423

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4423

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: CHEMBL4423 (TID: CHEMBL4423), and it has 293 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)numeric167 unique values
0 missing
molecule_id (row identifier)nominal293 unique values
0 missing
AMWnumeric274 unique values
0 missing
C.numeric117 unique values
0 missing
H.numeric136 unique values
0 missing
Menumeric90 unique values
0 missing
Minumeric61 unique values
0 missing
Mpnumeric137 unique values
0 missing
Mvnumeric140 unique values
0 missing
MWnumeric278 unique values
0 missing
N.numeric98 unique values
0 missing
nABnumeric17 unique values
0 missing
nATnumeric56 unique values
0 missing
nBnumeric1 unique values
0 missing
nBMnumeric27 unique values
0 missing
nBOnumeric34 unique values
0 missing
nBRnumeric3 unique values
0 missing
nBTnumeric57 unique values
0 missing
nCnumeric31 unique values
0 missing
nCLnumeric5 unique values
0 missing
nCspnumeric3 unique values
0 missing
nCsp2numeric25 unique values
0 missing
nCsp3numeric27 unique values
0 missing
nDBnumeric10 unique values
0 missing
nFnumeric5 unique values
0 missing
nHnumeric42 unique values
0 missing
nHetnumeric15 unique values
0 missing
nHMnumeric6 unique values
0 missing
nInumeric2 unique values
0 missing
nNnumeric10 unique values
0 missing
nOnumeric14 unique values
0 missing
nPnumeric1 unique values
0 missing
nSnumeric5 unique values
0 missing
nSKnumeric32 unique values
0 missing
nTBnumeric2 unique values
0 missing
nXnumeric6 unique values
0 missing
O.numeric107 unique values
0 missing
RBFnumeric112 unique values
0 missing
RBNnumeric17 unique values
0 missing
SCBOnumeric72 unique values
0 missing
Senumeric275 unique values
0 missing
Sinumeric278 unique values
0 missing
Spnumeric272 unique values
0 missing
Svnumeric279 unique values
0 missing
X.numeric53 unique values
0 missing

107 properties

293
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.
0.6
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.
Kappa coefficient achieved by the landmarker weka.classifiers.bayes.NaiveBayes
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
Number of binary attributes.
0.65
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.
0.3
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
2.2
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.
6.33
Mean standard deviation of attributes of the numeric type.
6.8
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.
4.57
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.
0.07
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
293
Maximum kurtosis among attributes of the numeric type.
0
Minimum of means among attributes of the numeric type.
2.27
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
368.23
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.
2.73
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
0.15
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.
-0.51
Minimum skewness among attributes of the numeric type.
0
Percentage of missing values.
15.52
Third quartile of kurtosis among attributes of the numeric type.
0.7
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
17.12
Maximum skewness among attributes of the numeric type.
0
Minimum standard deviation of attributes of the numeric type.
97.78
Percentage of numeric attributes.
27.16
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
95.81
Maximum standard deviation of attributes of the numeric type.
Percentage 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.
Number of instances belonging to the least frequent class.
First quartile of entropy among attributes.
2.82
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
15.54
Mean kurtosis among attributes of the numeric type.
Area Under the ROC Curve achieved by the landmarker weka.classifiers.bayes.NaiveBayes
1.54
First quartile of kurtosis among attributes of the numeric type.
7.28
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
20.95
Mean of means among attributes of the numeric type.
Error rate achieved by the landmarker weka.classifiers.bayes.NaiveBayes

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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