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QSAR-TID-102849

QSAR-TID-102849

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Author: Dr Ivan Olier, Dr Jeremy Besnard, Dr Noureddin Sadawi, Dr Larisa Soldatova, Dr Crina Grosan, Prof Ross King, Dr Richard Bickerton, Prof Andrew Hopkins and Dr Willem van Hoorn Source: MetaQSAR project - September 2015 Please cite: This dataset contains QSAR data (from ChEMBL version 17) showing activity values (unit is pseudo-pCI50) of several compounds on drug target TID: 102849, and it has 23 rows and 1026 features (including IDs and class feature: MOLECULE_CHEMBL_ID and MEDIAN_PXC50). The features represent FCFP 1024bit Molecular Fingerprints which were generated from SMILES strings. They were obtained using the Pipeline Pilot program, Dassault Systèmes BIOVIA. Generating Fingerprints does not usually require missing value imputation as all bits are generated.

1026 features

MEDIAN_PXC50 (target)numeric16 unique values
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MOLECULE_CHEMBL_ID (row identifier)nominal23 unique values
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FCFP6_1024_0numeric1 unique values
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FCFP6_1024_936numeric1 unique values
0 missing
FCFP6_1024_937numeric1 unique values
0 missing
FCFP6_1024_938numeric1 unique values
0 missing
FCFP6_1024_939numeric1 unique values
0 missing
FCFP6_1024_940numeric1 unique values
0 missing
FCFP6_1024_941numeric2 unique values
0 missing
FCFP6_1024_942numeric1 unique values
0 missing
FCFP6_1024_943numeric1 unique values
0 missing
FCFP6_1024_944numeric1 unique values
0 missing
FCFP6_1024_945numeric1 unique values
0 missing
FCFP6_1024_946numeric2 unique values
0 missing
FCFP6_1024_947numeric1 unique values
0 missing
FCFP6_1024_948numeric1 unique values
0 missing
FCFP6_1024_949numeric2 unique values
0 missing
FCFP6_1024_950numeric1 unique values
0 missing
FCFP6_1024_951numeric1 unique values
0 missing
FCFP6_1024_952numeric1 unique values
0 missing
FCFP6_1024_953numeric2 unique values
0 missing
FCFP6_1024_954numeric1 unique values
0 missing
FCFP6_1024_955numeric1 unique values
0 missing
FCFP6_1024_956numeric1 unique values
0 missing
FCFP6_1024_957numeric1 unique values
0 missing
FCFP6_1024_958numeric1 unique values
0 missing
FCFP6_1024_959numeric1 unique values
0 missing
FCFP6_1024_960numeric1 unique values
0 missing
FCFP6_1024_961numeric1 unique values
0 missing
FCFP6_1024_962numeric1 unique values
0 missing
FCFP6_1024_963numeric1 unique values
0 missing
FCFP6_1024_964numeric2 unique values
0 missing
FCFP6_1024_965numeric2 unique values
0 missing
FCFP6_1024_966numeric1 unique values
0 missing
FCFP6_1024_967numeric1 unique values
0 missing
FCFP6_1024_968numeric1 unique values
0 missing
FCFP6_1024_969numeric2 unique values
0 missing
FCFP6_1024_970numeric1 unique values
0 missing
FCFP6_1024_971numeric1 unique values
0 missing
FCFP6_1024_972numeric1 unique values
0 missing
FCFP6_1024_973numeric1 unique values
0 missing
FCFP6_1024_974numeric2 unique values
0 missing
FCFP6_1024_975numeric1 unique values
0 missing
FCFP6_1024_976numeric1 unique values
0 missing
FCFP6_1024_977numeric1 unique values
0 missing
FCFP6_1024_978numeric1 unique values
0 missing
FCFP6_1024_979numeric1 unique values
0 missing
FCFP6_1024_980numeric1 unique values
0 missing
FCFP6_1024_981numeric1 unique values
0 missing
FCFP6_1024_982numeric1 unique values
0 missing
FCFP6_1024_983numeric1 unique values
0 missing
FCFP6_1024_984numeric2 unique values
0 missing
FCFP6_1024_985numeric1 unique values
0 missing
FCFP6_1024_986numeric1 unique values
0 missing
FCFP6_1024_987numeric1 unique values
0 missing
FCFP6_1024_988numeric2 unique values
0 missing
FCFP6_1024_989numeric1 unique values
0 missing
FCFP6_1024_990numeric2 unique values
0 missing
FCFP6_1024_991numeric2 unique values
0 missing
FCFP6_1024_992numeric2 unique values
0 missing
FCFP6_1024_993numeric1 unique values
0 missing
FCFP6_1024_994numeric1 unique values
0 missing
FCFP6_1024_995numeric1 unique values
0 missing
FCFP6_1024_996numeric2 unique values
0 missing
FCFP6_1024_997numeric1 unique values
0 missing

107 properties

23
Number of instances (rows) of the dataset.
1026
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.
1025
Number of numeric attributes.
1
Number of nominal attributes.
0.57
Average class difference between consecutive instances.
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.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.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
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
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
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
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
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
Entropy of the target attribute values.
Area Under the ROC Curve achieved by the landmarker weka.classifiers.trees.DecisionStump
Error rate achieved by the landmarker weka.classifiers.trees.DecisionStump
Kappa coefficient achieved by the landmarker weka.classifiers.trees.DecisionStump
44.61
Number of attributes divided by the number of instances.
Number of attributes needed to optimally describe the class (under the assumption of independence among attributes). Equals ClassEntropy divided by MeanMutualInformation.
Area Under the ROC Curve achieved by the landmarker weka.classifiers.trees.J48 -C .00001
Error rate achieved by the landmarker weka.classifiers.trees.J48 -C .00001
Kappa coefficient achieved by the landmarker weka.classifiers.trees.J48 -C .00001
Area Under the ROC Curve achieved by the landmarker weka.classifiers.trees.J48 -C .0001
Error rate achieved by the landmarker weka.classifiers.trees.J48 -C .0001
Kappa coefficient achieved by the landmarker weka.classifiers.trees.J48 -C .0001
Area Under the ROC Curve achieved by the landmarker weka.classifiers.trees.J48 -C .001
Error rate achieved by the landmarker weka.classifiers.trees.J48 -C .001
Kappa coefficient achieved by the landmarker weka.classifiers.trees.J48 -C .001
Percentage of instances belonging to the most frequent class.
Number of instances belonging to the most frequent class.
Maximum entropy among attributes.
23
Maximum kurtosis among attributes of the numeric type.
4.67
Maximum of means among attributes of the numeric type.
Maximum mutual information between the nominal attributes and the target attribute.
The maximum number of distinct values among attributes of the nominal type.
4.8
Maximum skewness among attributes of the numeric type.
0.51
Maximum standard deviation of attributes of the numeric type.
Average entropy of the attributes.
13.44
Mean kurtosis among attributes of the numeric type.
0.05
Mean of means among attributes of the numeric type.
Average mutual information between the nominal attributes and the target attribute.
An estimate of the amount of irrelevant information in the attributes regarding the class. Equals (MeanAttributeEntropy - MeanMutualInformation) divided by MeanMutualInformation.
Average number of distinct values among the attributes of the nominal type.
2.97
Mean skewness among attributes of the numeric type.
0.06
Mean standard deviation of attributes of the numeric type.
Minimal entropy among attributes.
-2.19
Minimum kurtosis among attributes of the numeric type.
0
Minimum of means among attributes of the numeric type.
Minimal mutual information between the nominal attributes and the target attribute.
The minimal number of distinct values among attributes of the nominal type.
-4.8
Minimum skewness among attributes of the numeric type.
0
Minimum 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.
Area Under the ROC Curve achieved by the landmarker weka.classifiers.bayes.NaiveBayes
Error rate achieved by the landmarker weka.classifiers.bayes.NaiveBayes
Kappa coefficient achieved by the landmarker weka.classifiers.bayes.NaiveBayes
0
Number of binary attributes.
0
Percentage of binary attributes.
0
Percentage of instances having missing values.
0
Percentage of missing values.
99.9
Percentage of numeric attributes.
0.1
Percentage of nominal attributes.
First quartile of entropy among attributes.
3.86
First quartile of kurtosis among attributes of the numeric type.
0
First quartile of means among attributes of the numeric type.
First quartile of mutual information between the nominal attributes and the target attribute.
2.35
First quartile of skewness among attributes of the numeric type.
0
First quartile of standard deviation of attributes of the numeric type.
Second quartile (Median) of entropy among attributes.
8.61
Second quartile (Median) of kurtosis among attributes of the numeric type.
0
Second quartile (Median) of means among attributes of the numeric type.
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
3.14
Second quartile (Median) of skewness among attributes of the numeric type.
0
Second quartile (Median) of standard deviation of attributes of the numeric type.
Third quartile of entropy among attributes.
23
Third quartile of kurtosis among attributes of the numeric type.
0
Third quartile of means among attributes of the numeric type.
Third quartile of mutual information between the nominal attributes and the target attribute.
4.8
Third quartile of skewness among attributes of the numeric type.
0
Third quartile of standard deviation of 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.trees.REPTree -L 1
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.trees.REPTree -L 2
Kappa coefficient achieved by the landmarker weka.classifiers.trees.REPTree -L 2
Area Under the ROC Curve achieved by the landmarker weka.classifiers.trees.REPTree -L 3
Error rate achieved by the landmarker weka.classifiers.trees.REPTree -L 3
Kappa coefficient achieved by the landmarker weka.classifiers.trees.REPTree -L 3
Area Under the ROC Curve achieved by the landmarker weka.classifiers.trees.RandomTree -depth 1
Error rate achieved by the landmarker weka.classifiers.trees.RandomTree -depth 1
Kappa coefficient achieved by the landmarker weka.classifiers.trees.RandomTree -depth 1
Area Under the ROC Curve achieved by the landmarker weka.classifiers.trees.RandomTree -depth 2
Error rate achieved by the landmarker weka.classifiers.trees.RandomTree -depth 2
Kappa coefficient achieved by the landmarker weka.classifiers.trees.RandomTree -depth 2
Area Under the ROC Curve achieved by the landmarker weka.classifiers.trees.RandomTree -depth 3
Error rate achieved by the landmarker weka.classifiers.trees.RandomTree -depth 3
Kappa coefficient achieved by the landmarker weka.classifiers.trees.RandomTree -depth 3
Standard deviation of the number of distinct values among attributes of the nominal type.
Area Under the ROC Curve achieved by the landmarker weka.classifiers.lazy.IBk
Error rate achieved by the landmarker weka.classifiers.lazy.IBk
Kappa coefficient achieved by the landmarker weka.classifiers.lazy.IBk

12 tasks

1 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: MEDIAN_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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