Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4013

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4013

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: CHEMBL4013 (TID: 14071), and it has 30 rows and 163 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.

165 features

pXC50 (target)numeric29 unique values
0 missing
molecule_id (row identifier)nominal30 unique values
0 missing
SaaSnumeric27 unique values
0 missing
ATSC5snumeric29 unique values
0 missing
DELSnumeric30 unique values
0 missing
MAXDNnumeric21 unique values
0 missing
SdssCnumeric27 unique values
0 missing
SpMin3_Bh.i.numeric19 unique values
0 missing
TIEnumeric30 unique values
0 missing
P_VSA_e_5numeric6 unique values
0 missing
P_VSA_LogP_7numeric15 unique values
0 missing
P_VSA_p_2numeric9 unique values
0 missing
TPSA.NO.numeric9 unique values
0 missing
Eig06_AEA.dm.numeric19 unique values
0 missing
SpMax6_Bh.s.numeric25 unique values
0 missing
SsssCHnumeric27 unique values
0 missing
GATS4mnumeric28 unique values
0 missing
SpMin1_Bh.e.numeric21 unique values
0 missing
SpMin1_Bh.i.numeric20 unique values
0 missing
SpMin1_Bh.s.numeric22 unique values
0 missing
SpMin2_Bh.s.numeric13 unique values
0 missing
Eta_alpha_Anumeric19 unique values
0 missing
AACnumeric19 unique values
0 missing
AECCnumeric16 unique values
0 missing
ALOGPnumeric26 unique values
0 missing
ALOGP2numeric26 unique values
0 missing
AMRnumeric26 unique values
0 missing
AMWnumeric23 unique values
0 missing
ARRnumeric12 unique values
0 missing
ATS1enumeric23 unique values
0 missing
ATS1inumeric21 unique values
0 missing
ATS1mnumeric23 unique values
0 missing
ATS1pnumeric23 unique values
0 missing
ATS1snumeric24 unique values
0 missing
ATS1vnumeric23 unique values
0 missing
ATS2enumeric22 unique values
0 missing
ATS2inumeric23 unique values
0 missing
ATS2mnumeric26 unique values
0 missing
ATS2pnumeric25 unique values
0 missing
ATS2snumeric26 unique values
0 missing
ATS2vnumeric26 unique values
0 missing
ATS3enumeric26 unique values
0 missing
ATS3inumeric26 unique values
0 missing
ATS3mnumeric28 unique values
0 missing
ATS3pnumeric29 unique values
0 missing
ATS3snumeric27 unique values
0 missing
ATS3vnumeric29 unique values
0 missing
ATS4enumeric30 unique values
0 missing
ATS4inumeric28 unique values
0 missing
ATS4mnumeric27 unique values
0 missing
ATS4pnumeric29 unique values
0 missing
ATS4snumeric29 unique values
0 missing
ATS4vnumeric28 unique values
0 missing
ATS5enumeric25 unique values
0 missing
ATS5inumeric27 unique values
0 missing
ATS5mnumeric25 unique values
0 missing
ATS5pnumeric26 unique values
0 missing
ATS5snumeric28 unique values
0 missing
ATS5vnumeric27 unique values
0 missing
ATS6enumeric28 unique values
0 missing
ATS6inumeric26 unique values
0 missing
ATS6mnumeric28 unique values
0 missing
ATS6pnumeric29 unique values
0 missing
ATS6snumeric29 unique values
0 missing
ATS6vnumeric27 unique values
0 missing
ATS7enumeric28 unique values
0 missing
ATS7inumeric27 unique values
0 missing
ATS7mnumeric29 unique values
0 missing
ATS7pnumeric28 unique values
0 missing
ATS7snumeric27 unique values
0 missing
ATS7vnumeric28 unique values
0 missing
ATS8enumeric29 unique values
0 missing
ATS8inumeric28 unique values
0 missing
ATS8mnumeric27 unique values
0 missing
ATS8pnumeric28 unique values
0 missing
ATS8snumeric29 unique values
0 missing
ATS8vnumeric28 unique values
0 missing
ATSC1enumeric22 unique values
0 missing
ATSC1inumeric21 unique values
0 missing
ATSC1mnumeric23 unique values
0 missing
ATSC1pnumeric23 unique values
0 missing
ATSC1snumeric27 unique values
0 missing
ATSC1vnumeric23 unique values
0 missing
ATSC2enumeric23 unique values
0 missing
ATSC2inumeric24 unique values
0 missing
ATSC2mnumeric26 unique values
0 missing
ATSC2pnumeric26 unique values
0 missing
ATSC2snumeric30 unique values
0 missing
ATSC2vnumeric26 unique values
0 missing
ATSC3enumeric28 unique values
0 missing
ATSC3inumeric27 unique values
0 missing
ATSC3mnumeric30 unique values
0 missing
ATSC3pnumeric30 unique values
0 missing
ATSC3snumeric30 unique values
0 missing
ATSC3vnumeric30 unique values
0 missing
ATSC4enumeric30 unique values
0 missing
ATSC4inumeric29 unique values
0 missing
ATSC4mnumeric29 unique values
0 missing
ATSC4pnumeric30 unique values
0 missing
ATSC4snumeric30 unique values
0 missing
ATSC4vnumeric30 unique values
0 missing
ATSC5enumeric24 unique values
0 missing
ATSC5inumeric26 unique values
0 missing
ATSC5mnumeric27 unique values
0 missing
ATSC5pnumeric27 unique values
0 missing
ATSC5vnumeric27 unique values
0 missing
ATSC6enumeric28 unique values
0 missing
ATSC6inumeric29 unique values
0 missing
ATSC6mnumeric29 unique values
0 missing
ATSC6pnumeric29 unique values
0 missing
ATSC6snumeric29 unique values
0 missing
ATSC6vnumeric29 unique values
0 missing
ATSC7enumeric27 unique values
0 missing
ATSC7inumeric29 unique values
0 missing
ATSC7mnumeric29 unique values
0 missing
ATSC7pnumeric28 unique values
0 missing
ATSC7snumeric29 unique values
0 missing
ATSC7vnumeric29 unique values
0 missing
ATSC8enumeric29 unique values
0 missing
ATSC8inumeric29 unique values
0 missing
ATSC8mnumeric29 unique values
0 missing
ATSC8pnumeric29 unique values
0 missing
ATSC8snumeric29 unique values
0 missing
ATSC8vnumeric29 unique values
0 missing
BACnumeric7 unique values
0 missing
BBInumeric10 unique values
0 missing
BIC0numeric17 unique values
0 missing
BIC1numeric21 unique values
0 missing
BIC2numeric21 unique values
0 missing
BIC3numeric18 unique values
0 missing
BIC4numeric15 unique values
0 missing
BIC5numeric14 unique values
0 missing
BIDnumeric9 unique values
0 missing
BLInumeric27 unique values
0 missing
BLTA96numeric22 unique values
0 missing
BLTD48numeric22 unique values
0 missing
BLTF96numeric22 unique values
0 missing
Br.094numeric2 unique values
0 missing
Br.095numeric2 unique values
0 missing
C.numeric15 unique values
0 missing
C.001numeric3 unique values
0 missing
C.005numeric3 unique values
0 missing
C.006numeric2 unique values
0 missing
C.016numeric2 unique values
0 missing
C.017numeric2 unique values
0 missing
C.024numeric7 unique values
0 missing
C.025numeric3 unique values
0 missing
C.026numeric3 unique values
0 missing
C.027numeric2 unique values
0 missing
C.028numeric2 unique values
0 missing
C.033numeric3 unique values
0 missing
C.034numeric3 unique values
0 missing
C.035numeric2 unique values
0 missing
C.037numeric2 unique values
0 missing
CATS2D_01_AAnumeric2 unique values
0 missing
CATS2D_01_LLnumeric8 unique values
0 missing
CATS2D_02_AAnumeric2 unique values
0 missing
CATS2D_02_ALnumeric5 unique values
0 missing
CATS2D_02_LLnumeric11 unique values
0 missing
CATS2D_03_ALnumeric8 unique values
0 missing
CATS2D_03_LLnumeric9 unique values
0 missing
CATS2D_04_AAnumeric2 unique values
0 missing
CATS2D_04_ALnumeric7 unique values
0 missing
CATS2D_04_DLnumeric3 unique values
0 missing
CATS2D_04_LLnumeric9 unique values
0 missing
Show first 100 features

107 properties

NumberOfInstances
30
Number of instances (rows) of the dataset.
NumberOfFeatures
165
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
164
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
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
30
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-4.07
Minimum of means among attributes of the numeric type.
Quartile2MutualInformation
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
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
206.51
Maximum of means among attributes of the numeric type.
MinMutualInformation
Minimal mutual information between the nominal attributes and the target attribute.
Quartile2SkewnessOfNumericAtts
0.9
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
5.5
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
0.18
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
-2.81
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
5.48
Maximum skewness among attributes of the numeric type.
MinStdDevOfNumericAtts
0.02
Minimum standard deviation of attributes of the numeric type.
PercentageOfMissingValues
0
Percentage of missing values.
Quartile3KurtosisOfNumericAtts
2.68
Third quartile of kurtosis among attributes of the numeric type.
AutoCorrelation
0.4
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
28.26
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
PercentageOfNumericFeatures
99.39
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
7.15
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
0.61
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
1.75
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
1.62
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
10.61
Mean of means among attributes of the numeric type.
NaiveBayesErrRate
Error rate achieved by the landmarker weka.classifiers.bayes.NaiveBayes
Quartile1KurtosisOfNumericAtts
-0.47
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
1.33
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
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
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
1.02
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_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
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_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
0.51
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
1.03
Mean skewness among attributes of the numeric type.
Quartile1StdDevOfNumericAtts
0.11
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
REPTreeDepth2ErrRate
Error rate 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
1.88
Mean standard deviation of attributes of the numeric type.
Quartile2AttributeEntropy
Second quartile (Median) of entropy among attributes.
REPTreeDepth2Kappa
Kappa coefficient 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
0.52
Second quartile (Median) of kurtosis among attributes of the numeric type.
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
-1.73
Minimum kurtosis among attributes of the numeric type.
Quartile2MeansOfNumericAtts
3.84
Second quartile (Median) of means among attributes of the numeric type.
Show all 107 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4013
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4013
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4013
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4013
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4013
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4013
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4013
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4013
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4013
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4013
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4013
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4013
0 runs - estimation_procedure: 50 times Clustering
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