Data
QSAR-TID-101613

QSAR-TID-101613

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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: 101613, and it has 96 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)numeric31 unique values
0 missing
MOLECULE_CHEMBL_ID (row identifier)nominal96 unique values
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FCFP6_1024_255numeric2 unique values
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FCFP6_1024_744numeric2 unique values
0 missing
FCFP6_1024_1000numeric2 unique values
0 missing
FCFP6_1024_233numeric2 unique values
0 missing
FCFP6_1024_489numeric2 unique values
0 missing
FCFP6_1024_745numeric2 unique values
0 missing
FCFP6_1024_1001numeric2 unique values
0 missing
FCFP6_1024_234numeric2 unique values
0 missing
FCFP6_1024_490numeric2 unique values
0 missing
FCFP6_1024_746numeric2 unique values
0 missing
FCFP6_1024_1002numeric2 unique values
0 missing
FCFP6_1024_235numeric2 unique values
0 missing
FCFP6_1024_491numeric2 unique values
0 missing
FCFP6_1024_747numeric2 unique values
0 missing
FCFP6_1024_1003numeric2 unique values
0 missing
FCFP6_1024_236numeric2 unique values
0 missing
FCFP6_1024_492numeric1 unique values
0 missing
FCFP6_1024_748numeric2 unique values
0 missing
FCFP6_1024_1004numeric2 unique values
0 missing
FCFP6_1024_237numeric2 unique values
0 missing
FCFP6_1024_493numeric1 unique values
0 missing
FCFP6_1024_749numeric2 unique values
0 missing
FCFP6_1024_1005numeric2 unique values
0 missing
FCFP6_1024_238numeric1 unique values
0 missing
FCFP6_1024_494numeric2 unique values
0 missing
FCFP6_1024_750numeric2 unique values
0 missing
FCFP6_1024_1006numeric2 unique values
0 missing
FCFP6_1024_239numeric2 unique values
0 missing
FCFP6_1024_495numeric2 unique values
0 missing
FCFP6_1024_751numeric2 unique values
0 missing
FCFP6_1024_1007numeric2 unique values
0 missing
FCFP6_1024_240numeric2 unique values
0 missing
FCFP6_1024_496numeric1 unique values
0 missing
FCFP6_1024_752numeric1 unique values
0 missing
FCFP6_1024_1008numeric2 unique values
0 missing
FCFP6_1024_241numeric2 unique values
0 missing
FCFP6_1024_497numeric2 unique values
0 missing
FCFP6_1024_753numeric2 unique values
0 missing
FCFP6_1024_1009numeric2 unique values
0 missing
FCFP6_1024_242numeric1 unique values
0 missing
FCFP6_1024_498numeric1 unique values
0 missing
FCFP6_1024_754numeric2 unique values
0 missing
FCFP6_1024_1010numeric2 unique values
0 missing
FCFP6_1024_243numeric2 unique values
0 missing
FCFP6_1024_499numeric2 unique values
0 missing
FCFP6_1024_755numeric1 unique values
0 missing
FCFP6_1024_1011numeric2 unique values
0 missing
FCFP6_1024_244numeric2 unique values
0 missing
FCFP6_1024_500numeric2 unique values
0 missing
FCFP6_1024_756numeric2 unique values
0 missing
FCFP6_1024_1012numeric2 unique values
0 missing
FCFP6_1024_245numeric2 unique values
0 missing
FCFP6_1024_501numeric2 unique values
0 missing
FCFP6_1024_757numeric2 unique values
0 missing
FCFP6_1024_1013numeric2 unique values
0 missing
FCFP6_1024_246numeric2 unique values
0 missing
FCFP6_1024_502numeric2 unique values
0 missing
FCFP6_1024_758numeric2 unique values
0 missing
FCFP6_1024_1014numeric2 unique values
0 missing
FCFP6_1024_247numeric2 unique values
0 missing
FCFP6_1024_503numeric2 unique values
0 missing
FCFP6_1024_759numeric2 unique values
0 missing
FCFP6_1024_1015numeric2 unique values
0 missing
FCFP6_1024_248numeric2 unique values
0 missing
FCFP6_1024_504numeric2 unique values
0 missing
Show first 100 features

107 properties

NumberOfInstances
96
Number of instances (rows) of the dataset.
NumberOfFeatures
1026
Number of attributes (columns) of the dataset.
NumberOfClasses
0
Number of distinct values of the target attribute (if it is nominal).
NumberOfMissingValues
0
Number of missing values in the dataset.
NumberOfInstancesWithMissingValues
0
Number of instances with at least one value missing.
NumberOfNumericFeatures
1025
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
REPTreeDepth3Kappa
Kappa coefficient achieved by the landmarker weka.classifiers.trees.REPTree -L 3
DecisionStumpKappa
Kappa coefficient achieved by the landmarker weka.classifiers.trees.DecisionStump
MaxMeansOfNumericAtts
5.27
Maximum of means among attributes of the numeric type.
MinMutualInformation
Minimal mutual information between the nominal attributes and the target attribute.
Quartile2SkewnessOfNumericAtts
4.66
Second quartile (Median) of skewness among attributes of the numeric type.
RandomTreeDepth1AUC
Area Under the ROC Curve achieved by the landmarker weka.classifiers.trees.RandomTree -depth 1
Dimensionality
10.69
Number of attributes divided by the number of instances.
MaxMutualInformation
Maximum mutual information between the nominal attributes and the target attribute.
MinNominalAttDistinctValues
The minimal number of distinct values among attributes of the nominal type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.17
Second quartile (Median) of standard deviation of attributes of the numeric type.
RandomTreeDepth1ErrRate
Error rate achieved by the landmarker weka.classifiers.trees.RandomTree -depth 1
EquivalentNumberOfAtts
Number of attributes needed to optimally describe the class (under the assumption of independence among attributes). Equals ClassEntropy divided by MeanMutualInformation.
MaxNominalAttDistinctValues
The maximum number of distinct values among attributes of the nominal type.
MinSkewnessOfNumericAtts
-6.82
Minimum skewness among attributes of the numeric type.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
RandomTreeDepth1Kappa
Kappa coefficient achieved by the landmarker weka.classifiers.trees.RandomTree -depth 1
J48.00001.AUC
Area Under the ROC Curve achieved by the landmarker weka.classifiers.trees.J48 -C .00001
MaxSkewnessOfNumericAtts
9.8
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0
Minimum standard deviation of attributes of the numeric type.
PercentageOfMissingValues
0
Percentage of missing values.
Quartile3KurtosisOfNumericAtts
45.41
Third quartile of kurtosis among attributes of the numeric type.
AutoCorrelation
0.48
Average class difference between consecutive instances.
RandomTreeDepth2AUC
Area Under the ROC Curve achieved by the landmarker weka.classifiers.trees.RandomTree -depth 2
J48.00001.ErrRate
Error rate achieved by the landmarker weka.classifiers.trees.J48 -C .00001
MaxStdDevOfNumericAtts
0.63
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
PercentageOfNumericFeatures
99.9
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
0.07
Third quartile of means among attributes of the numeric type.
CfsSubsetEval_DecisionStumpAUC
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
RandomTreeDepth2ErrRate
Error rate achieved by the landmarker weka.classifiers.trees.RandomTree -depth 2
J48.00001.Kappa
Kappa coefficient achieved by the landmarker weka.classifiers.trees.J48 -C .00001
MeanAttributeEntropy
Average entropy of the attributes.
MinorityClassSize
Number of instances belonging to the least frequent class.
PercentageOfSymbolicFeatures
0.1
Percentage of nominal attributes.
Quartile3MutualInformation
Third quartile of mutual information between the nominal attributes and the target attribute.
CfsSubsetEval_DecisionStumpErrRate
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
RandomTreeDepth2Kappa
Kappa coefficient achieved by the landmarker weka.classifiers.trees.RandomTree -depth 2
J48.0001.AUC
Area Under the ROC Curve achieved by the landmarker weka.classifiers.trees.J48 -C .0001
MeanKurtosisOfNumericAtts
33.61
Mean kurtosis among attributes of the numeric type.
NaiveBayesAUC
Area Under the ROC Curve achieved by the landmarker weka.classifiers.bayes.NaiveBayes
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
6.82
Third quartile of skewness among attributes of the numeric type.
CfsSubsetEval_DecisionStumpKappa
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
RandomTreeDepth3AUC
Area Under the ROC Curve achieved by the landmarker weka.classifiers.trees.RandomTree -depth 3
J48.0001.ErrRate
Error rate achieved by the landmarker weka.classifiers.trees.J48 -C .0001
MeanMeansOfNumericAtts
0.07
Mean of means among attributes of the numeric type.
NaiveBayesErrRate
Error rate achieved by the landmarker weka.classifiers.bayes.NaiveBayes
Quartile1KurtosisOfNumericAtts
9.33
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
0.26
Third quartile of standard deviation of attributes of the numeric type.
CfsSubsetEval_NaiveBayesAUC
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
RandomTreeDepth3ErrRate
Error rate achieved by the landmarker weka.classifiers.trees.RandomTree -depth 3
J48.0001.Kappa
Kappa coefficient achieved by the landmarker weka.classifiers.trees.J48 -C .0001
MeanMutualInformation
Average mutual information between the nominal attributes and the target attribute.
NaiveBayesKappa
Kappa coefficient achieved by the landmarker weka.classifiers.bayes.NaiveBayes
Quartile1MeansOfNumericAtts
0.01
First quartile of means among attributes of the numeric type.
REPTreeDepth1AUC
Area Under the ROC Curve achieved by the landmarker weka.classifiers.trees.REPTree -L 1
CfsSubsetEval_NaiveBayesErrRate
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
RandomTreeDepth3Kappa
Kappa coefficient achieved by the landmarker weka.classifiers.trees.RandomTree -depth 3
J48.001.AUC
Area Under the ROC Curve achieved by the landmarker weka.classifiers.trees.J48 -C .001
MeanNoiseToSignalRatio
An estimate of the amount of irrelevant information in the attributes regarding the class. Equals (MeanAttributeEntropy - MeanMutualInformation) divided by MeanMutualInformation.
NumberOfBinaryFeatures
0
Number of binary attributes.
Quartile1MutualInformation
First quartile of mutual information between the nominal attributes and the target attribute.
REPTreeDepth1ErrRate
Error rate achieved by the landmarker weka.classifiers.trees.REPTree -L 1
CfsSubsetEval_NaiveBayesKappa
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
CfsSubsetEval_kNN1NAUC
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
StdvNominalAttDistinctValues
Standard deviation of the number of distinct values among attributes of the nominal type.
J48.001.ErrRate
Error rate achieved by the landmarker weka.classifiers.trees.J48 -C .001
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile1SkewnessOfNumericAtts
3.34
First quartile of skewness among attributes of the numeric type.
REPTreeDepth1Kappa
Kappa coefficient achieved by the landmarker weka.classifiers.trees.REPTree -L 1
CfsSubsetEval_kNN1NErrRate
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
kNN1NAUC
Area Under the ROC Curve achieved by the landmarker weka.classifiers.lazy.IBk
J48.001.Kappa
Kappa coefficient achieved by the landmarker weka.classifiers.trees.J48 -C .001
MeanSkewnessOfNumericAtts
5.21
Mean skewness among attributes of the numeric type.
Quartile1StdDevOfNumericAtts
0.1
First quartile of standard deviation of attributes of the numeric type.
REPTreeDepth2AUC
Area Under the ROC Curve achieved by the landmarker weka.classifiers.trees.REPTree -L 2
CfsSubsetEval_kNN1NKappa
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
kNN1NErrRate
Error rate achieved by the landmarker weka.classifiers.lazy.IBk
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
0.2
Mean standard deviation of attributes of the numeric type.
Quartile2AttributeEntropy
Second quartile (Median) of entropy among attributes.
REPTreeDepth2ErrRate
Error rate achieved by the landmarker weka.classifiers.trees.REPTree -L 2
ClassEntropy
Entropy of the target attribute values.
kNN1NKappa
Kappa coefficient achieved by the landmarker weka.classifiers.lazy.IBk
MajorityClassSize
Number of instances belonging to the most frequent class.
MinAttributeEntropy
Minimal entropy among attributes.
Quartile2KurtosisOfNumericAtts
20.14
Second quartile (Median) of kurtosis among attributes of the numeric type.
REPTreeDepth2Kappa
Kappa coefficient achieved by the landmarker weka.classifiers.trees.REPTree -L 2
REPTreeDepth3AUC
Area Under the ROC Curve achieved by the landmarker weka.classifiers.trees.REPTree -L 3
DecisionStumpAUC
Area Under the ROC Curve achieved by the landmarker weka.classifiers.trees.DecisionStump
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-2.04
Minimum kurtosis among attributes of the numeric type.
Quartile2MeansOfNumericAtts
0.03
Second quartile (Median) of means among attributes of the numeric type.
REPTreeDepth3ErrRate
Error rate achieved by the landmarker weka.classifiers.trees.REPTree -L 3
DecisionStumpErrRate
Error rate achieved by the landmarker weka.classifiers.trees.DecisionStump
MaxKurtosisOfNumericAtts
96
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
0
Minimum of means among attributes of the numeric type.
Quartile2MutualInformation
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
Show all 107 properties

12 tasks

Supervised Regression on QSAR-TID-101613
1 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: MEDIAN_PXC50
Clustering on QSAR-TID-101613
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-TID-101613
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-TID-101613
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-TID-101613
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-TID-101613
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-TID-101613
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-TID-101613
0 runs
Clustering on QSAR-TID-101613
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-TID-101613
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-TID-101613
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-TID-101613
0 runs - estimation_procedure: 50 times Clustering
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