Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3290

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3290

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: CHEMBL3290 (TID: 11569), and it has 120 rows and 67 features (not including molecule IDs and class feature: molecule_id and pXC50). The features represent Molecular Descriptors which were generated from SMILES strings. Missing value imputation was applied to this dataset (By choosing the Median). Feature selection was also applied.

69 features

pXC50 (target)numeric47 unique values
0 missing
molecule_id (row identifier)nominal120 unique values
0 missing
Eig02_EA.bo.numeric100 unique values
0 missing
SM12_AEA.ri.numeric100 unique values
0 missing
MATS2vnumeric100 unique values
0 missing
MLOGP2numeric118 unique values
0 missing
SIC2numeric92 unique values
0 missing
MLOGPnumeric116 unique values
0 missing
AACnumeric108 unique values
0 missing
AECCnumeric115 unique values
0 missing
ALOGPnumeric120 unique values
0 missing
ALOGP2numeric119 unique values
0 missing
AMRnumeric120 unique values
0 missing
AMWnumeric116 unique values
0 missing
ARRnumeric89 unique values
0 missing
ATS1enumeric111 unique values
0 missing
ATS1inumeric113 unique values
0 missing
ATS1mnumeric112 unique values
0 missing
ATS1pnumeric112 unique values
0 missing
ATS1snumeric114 unique values
0 missing
ATS1vnumeric111 unique values
0 missing
ATS2enumeric112 unique values
0 missing
ATS2inumeric114 unique values
0 missing
ATS2mnumeric116 unique values
0 missing
ATS2pnumeric116 unique values
0 missing
ATS2snumeric118 unique values
0 missing
ATS2vnumeric116 unique values
0 missing
ATS3enumeric114 unique values
0 missing
ATS3inumeric111 unique values
0 missing
ATS3mnumeric109 unique values
0 missing
ATS3pnumeric115 unique values
0 missing
ATS3snumeric109 unique values
0 missing
ATS3vnumeric110 unique values
0 missing
ATS4enumeric117 unique values
0 missing
ATS4inumeric117 unique values
0 missing
ATS4mnumeric111 unique values
0 missing
ATS4pnumeric116 unique values
0 missing
ATS4snumeric118 unique values
0 missing
ATS4vnumeric116 unique values
0 missing
ATS5enumeric116 unique values
0 missing
ATS5inumeric115 unique values
0 missing
ATS5mnumeric117 unique values
0 missing
ATS5pnumeric116 unique values
0 missing
ATS5snumeric116 unique values
0 missing
ATS5vnumeric116 unique values
0 missing
ATS6enumeric114 unique values
0 missing
ATS6inumeric115 unique values
0 missing
ATS6mnumeric112 unique values
0 missing
ATS6pnumeric117 unique values
0 missing
ATS6snumeric117 unique values
0 missing
ATS6vnumeric116 unique values
0 missing
ATS7enumeric115 unique values
0 missing
ATS7inumeric115 unique values
0 missing
ATS7mnumeric118 unique values
0 missing
ATS7pnumeric119 unique values
0 missing
ATS7snumeric116 unique values
0 missing
ATS7vnumeric116 unique values
0 missing
ATS8enumeric115 unique values
0 missing
ATS8inumeric118 unique values
0 missing
ATS8mnumeric119 unique values
0 missing
ATS8pnumeric117 unique values
0 missing
ATS8snumeric115 unique values
0 missing
ATS8vnumeric116 unique values
0 missing
ATSC1enumeric96 unique values
0 missing
ATSC1inumeric112 unique values
0 missing
ATSC1mnumeric118 unique values
0 missing
ATSC1pnumeric119 unique values
0 missing
ATSC1snumeric120 unique values
0 missing
ATSC1vnumeric119 unique values
0 missing

107 properties

120
Number of instances (rows) of the dataset.
69
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.
68
Number of numeric attributes.
1
Number of nominal attributes.
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.
-0.86
Minimum kurtosis among attributes of the numeric type.
4.27
Second quartile (Median) of means among attributes of the numeric type.
Error rate achieved by the landmarker weka.classifiers.trees.REPTree -L 3
Error rate achieved by the landmarker weka.classifiers.trees.DecisionStump
5.14
Maximum kurtosis among attributes of the numeric type.
0.05
Minimum of means among attributes of the numeric type.
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
Kappa coefficient achieved by the landmarker weka.classifiers.trees.REPTree -L 3
Kappa coefficient achieved by the landmarker weka.classifiers.trees.DecisionStump
141.04
Maximum of means among attributes of the numeric type.
Minimal mutual information between the nominal attributes and the target attribute.
1.33
Second quartile (Median) of skewness among attributes of the numeric type.
Area Under the ROC Curve achieved by the landmarker weka.classifiers.trees.RandomTree -depth 1
0.58
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 binary attributes.
0.58
Second quartile (Median) of standard deviation of attributes of the numeric type.
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.
-2.38
Minimum skewness among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
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
2.46
Maximum skewness among attributes of the numeric type.
0.06
Minimum standard deviation of attributes of the numeric type.
0
Percentage of missing values.
2.45
Third quartile of kurtosis among attributes of the numeric type.
0.24
Average class difference between consecutive instances.
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
77.87
Maximum standard deviation of attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
98.55
Percentage of numeric attributes.
5.32
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
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.
1.45
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
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
2.05
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.
1.53
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
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
7.16
Mean of means among attributes of the numeric type.
Error rate achieved by the landmarker weka.classifiers.bayes.NaiveBayes
1.46
First quartile of kurtosis among attributes of the numeric type.
0.73
Third quartile of standard deviation of attributes of the numeric type.
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
4.06
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
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.
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
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.
1.21
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.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
1.26
Mean skewness among attributes of the numeric type.
0.45
First quartile of standard deviation of attributes of the numeric type.
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.
2.76
Mean standard deviation of attributes of the numeric type.
Second quartile (Median) of entropy among attributes.
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.
1.73
Second quartile (Median) of kurtosis among attributes of the numeric type.

12 tasks

2 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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