Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1169595

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1169595

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: CHEMBL1169595 (TID: 103464), and it has 14 rows and 170 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.

172 features

pXC50 (target)numeric14 unique values
0 missing
molecule_id (row identifier)nominal14 unique values
0 missing
ATS3inumeric13 unique values
0 missing
ATS5inumeric13 unique values
0 missing
ATSC2inumeric12 unique values
0 missing
ATSC3inumeric13 unique values
0 missing
ATSC3vnumeric13 unique values
0 missing
ATSC4inumeric13 unique values
0 missing
ATSC4mnumeric13 unique values
0 missing
ATSC4vnumeric13 unique values
0 missing
ATSC5inumeric14 unique values
0 missing
ATSC5vnumeric14 unique values
0 missing
ATSC6inumeric14 unique values
0 missing
ATSC8vnumeric14 unique values
0 missing
CATS2D_04_LLnumeric8 unique values
0 missing
DLS_consnumeric8 unique values
0 missing
Eig02_AEA.bo.numeric10 unique values
0 missing
Eig02_EA.bo.numeric10 unique values
0 missing
H.numeric11 unique values
0 missing
MAXDPnumeric14 unique values
0 missing
Mvnumeric10 unique values
0 missing
ON1Vnumeric13 unique values
0 missing
piPC05numeric14 unique values
0 missing
piPC06numeric14 unique values
0 missing
piPC07numeric14 unique values
0 missing
SM12_AEA.ri.numeric10 unique values
0 missing
SM12_EA.bo.numeric13 unique values
0 missing
SM13_EA.bo.numeric14 unique values
0 missing
SM14_EA.bo.numeric14 unique values
0 missing
SM15_EA.bo.numeric14 unique values
0 missing
SpMax5_Bh.i.numeric13 unique values
0 missing
SpMin5_Bh.p.numeric13 unique values
0 missing
SpMin5_Bh.v.numeric12 unique values
0 missing
ATS6inumeric13 unique values
0 missing
nHnumeric7 unique values
0 missing
GMTIVnumeric14 unique values
0 missing
ATSC2vnumeric12 unique values
0 missing
MATS4snumeric12 unique values
0 missing
ATS2inumeric12 unique values
0 missing
ATS4inumeric13 unique values
0 missing
ATSC3pnumeric13 unique values
0 missing
ATSC4pnumeric13 unique values
0 missing
AMWnumeric12 unique values
0 missing
ATS6enumeric14 unique values
0 missing
ATSC5mnumeric14 unique values
0 missing
ATSC5pnumeric14 unique values
0 missing
ATSC6mnumeric14 unique values
0 missing
ATSC6pnumeric14 unique values
0 missing
ATSC6vnumeric14 unique values
0 missing
Eig12_AEA.dm.numeric8 unique values
0 missing
SdOnumeric14 unique values
0 missing
SpMin5_Bh.s.numeric14 unique values
0 missing
ATSC7vnumeric14 unique values
0 missing
CIC0numeric12 unique values
0 missing
SpMin5_Bh.m.numeric14 unique values
0 missing
SpMin6_Bh.m.numeric14 unique values
0 missing
ZM1Pernumeric13 unique values
0 missing
DLS_04numeric6 unique values
0 missing
Eig04_AEA.dm.numeric13 unique values
0 missing
Eig04_EA.ri.numeric14 unique values
0 missing
Eig05_AEA.dm.numeric14 unique values
0 missing
GATS1mnumeric12 unique values
0 missing
GATS1vnumeric12 unique values
0 missing
Mpnumeric10 unique values
0 missing
Psi_i_snumeric12 unique values
0 missing
SssNHnumeric14 unique values
0 missing
ZM1Kupnumeric12 unique values
0 missing
ZM1MulPernumeric13 unique values
0 missing
ZM1Vnumeric12 unique values
0 missing
ATSC1mnumeric12 unique values
0 missing
ATSC1vnumeric12 unique values
0 missing
ATSC2mnumeric12 unique values
0 missing
Eig10_AEA.bo.numeric14 unique values
0 missing
Eig10_AEA.ri.numeric12 unique values
0 missing
Eig10_EA.bo.numeric13 unique values
0 missing
Eig10_EA.ri.numeric14 unique values
0 missing
ZM2Kupnumeric13 unique values
0 missing
Eig14_AEA.dm.numeric9 unique values
0 missing
AACnumeric12 unique values
0 missing
AECCnumeric12 unique values
0 missing
ALOGPnumeric12 unique values
0 missing
ALOGP2numeric12 unique values
0 missing
AMRnumeric12 unique values
0 missing
ARRnumeric9 unique values
0 missing
ATS1enumeric12 unique values
0 missing
ATS1inumeric12 unique values
0 missing
ATS1mnumeric12 unique values
0 missing
ATS1pnumeric12 unique values
0 missing
ATS1snumeric12 unique values
0 missing
ATS1vnumeric12 unique values
0 missing
ATS2enumeric12 unique values
0 missing
ATS2mnumeric11 unique values
0 missing
ATS2pnumeric12 unique values
0 missing
ATS2snumeric12 unique values
0 missing
ATS2vnumeric12 unique values
0 missing
ATS3enumeric12 unique values
0 missing
ATS3mnumeric13 unique values
0 missing
ATS3pnumeric13 unique values
0 missing
ATS3snumeric12 unique values
0 missing
ATS3vnumeric13 unique values
0 missing
ATS4enumeric12 unique values
0 missing
ATS4mnumeric13 unique values
0 missing
ATS4pnumeric13 unique values
0 missing
ATS4snumeric14 unique values
0 missing
ATS4vnumeric12 unique values
0 missing
ATS5enumeric14 unique values
0 missing
ATS5mnumeric13 unique values
0 missing
ATS5pnumeric14 unique values
0 missing
ATS5snumeric14 unique values
0 missing
ATS5vnumeric13 unique values
0 missing
ATS6mnumeric14 unique values
0 missing
ATS6pnumeric14 unique values
0 missing
ATS6snumeric13 unique values
0 missing
ATS6vnumeric14 unique values
0 missing
ATS7enumeric13 unique values
0 missing
ATS7inumeric14 unique values
0 missing
ATS7mnumeric14 unique values
0 missing
ATS7pnumeric14 unique values
0 missing
ATS7snumeric14 unique values
0 missing
ATS7vnumeric13 unique values
0 missing
ATS8enumeric14 unique values
0 missing
ATS8inumeric13 unique values
0 missing
ATS8mnumeric13 unique values
0 missing
ATS8pnumeric13 unique values
0 missing
ATS8snumeric13 unique values
0 missing
ATS8vnumeric13 unique values
0 missing
ATSC1enumeric11 unique values
0 missing
ATSC1inumeric10 unique values
0 missing
ATSC1pnumeric12 unique values
0 missing
ATSC1snumeric12 unique values
0 missing
ATSC2enumeric12 unique values
0 missing
ATSC2pnumeric12 unique values
0 missing
ATSC2snumeric13 unique values
0 missing
ATSC3enumeric13 unique values
0 missing
ATSC3mnumeric13 unique values
0 missing
ATSC3snumeric14 unique values
0 missing
ATSC4enumeric13 unique values
0 missing
ATSC4snumeric14 unique values
0 missing
ATSC5enumeric14 unique values
0 missing
ATSC5snumeric14 unique values
0 missing
ATSC6enumeric14 unique values
0 missing
ATSC6snumeric14 unique values
0 missing
ATSC7enumeric14 unique values
0 missing
ATSC7inumeric14 unique values
0 missing
ATSC7mnumeric14 unique values
0 missing
ATSC7pnumeric14 unique values
0 missing
ATSC7snumeric14 unique values
0 missing
ATSC8enumeric12 unique values
0 missing
ATSC8inumeric14 unique values
0 missing
ATSC8mnumeric14 unique values
0 missing
ATSC8pnumeric14 unique values
0 missing
ATSC8snumeric14 unique values
0 missing
BACnumeric7 unique values
0 missing
BBInumeric7 unique values
0 missing
BIC0numeric11 unique values
0 missing
BIC1numeric12 unique values
0 missing
BIC2numeric13 unique values
0 missing
BIC3numeric14 unique values
0 missing
BIC4numeric12 unique values
0 missing
BIC5numeric10 unique values
0 missing
BIDnumeric7 unique values
0 missing
BLInumeric13 unique values
0 missing
BLTA96numeric10 unique values
0 missing
BLTD48numeric10 unique values
0 missing
BLTF96numeric11 unique values
0 missing
C.numeric8 unique values
0 missing
C.001numeric3 unique values
0 missing
C.002numeric3 unique values
0 missing
C.005numeric2 unique values
0 missing
C.006numeric2 unique values
0 missing
C.008numeric3 unique values
0 missing
C.009numeric2 unique values
0 missing
Show first 100 features

107 properties

NumberOfInstances
14
Number of instances (rows) of the dataset.
NumberOfFeatures
172
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
171
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
MeanNominalAttDistinctValues
Average number of distinct values among the attributes of the nominal type.
Quartile1SkewnessOfNumericAtts
1.49
First quartile of skewness among attributes of the numeric type.
REPTreeDepth1Kappa
Kappa coefficient 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
MeanSkewnessOfNumericAtts
1.7
Mean skewness among attributes of the numeric type.
Quartile1StdDevOfNumericAtts
0.18
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_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
MeanStdDevOfNumericAtts
224.06
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
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.
MinAttributeEntropy
Minimal entropy among attributes.
Quartile2KurtosisOfNumericAtts
3.27
Second quartile (Median) of kurtosis among attributes of the numeric type.
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.
MinKurtosisOfNumericAtts
-0.84
Minimum kurtosis among attributes of the numeric type.
Quartile2MeansOfNumericAtts
4.32
Second quartile (Median) of means 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.
MinMeansOfNumericAtts
-6.18
Minimum of means among attributes of the numeric type.
Quartile2MutualInformation
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
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
14
Maximum kurtosis among attributes of the numeric type.
MinMutualInformation
Minimal mutual information between the nominal attributes and the target attribute.
Quartile2SkewnessOfNumericAtts
1.94
Second quartile (Median) of skewness among attributes of the numeric type.
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
58347.21
Maximum of means among attributes of the numeric type.
MinNominalAttDistinctValues
The minimal number of distinct values among attributes of the nominal type.
PercentageOfBinaryFeatures
0
Percentage of binary attributes.
Quartile2StdDevOfNumericAtts
0.27
Second quartile (Median) of standard deviation of attributes of the numeric type.
RandomTreeDepth1AUC
Area Under the ROC Curve achieved by the landmarker weka.classifiers.trees.RandomTree -depth 1
Dimensionality
12.29
Number of attributes divided by the number of instances.
MaxMutualInformation
Maximum mutual information between the nominal attributes and the target attribute.
MinSkewnessOfNumericAtts
-3.42
Minimum skewness among attributes of the numeric type.
PercentageOfInstancesWithMissingValues
0
Percentage of instances having missing values.
Quartile3AttributeEntropy
Third quartile of entropy among attributes.
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.
MinStdDevOfNumericAtts
0.01
Minimum standard deviation of attributes of the numeric type.
PercentageOfMissingValues
0
Percentage of missing values.
Quartile3KurtosisOfNumericAtts
5.31
Third quartile of kurtosis among attributes of the numeric type.
AutoCorrelation
0.69
Average class difference between consecutive instances.
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
3.74
Maximum skewness among attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
PercentageOfNumericFeatures
99.42
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
12.26
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
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
37123.78
Maximum standard deviation of attributes of the numeric type.
MinorityClassSize
Number of instances belonging to the least frequent class.
PercentageOfSymbolicFeatures
0.58
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
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.
NaiveBayesAUC
Area Under the ROC Curve achieved by the landmarker weka.classifiers.bayes.NaiveBayes
Quartile1AttributeEntropy
First quartile of entropy among attributes.
Quartile3SkewnessOfNumericAtts
2.24
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
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
4.17
Mean kurtosis among attributes of the numeric type.
NaiveBayesErrRate
Error rate achieved by the landmarker weka.classifiers.bayes.NaiveBayes
Quartile1KurtosisOfNumericAtts
1.65
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
2.67
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
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
369.49
Mean of means among attributes of the numeric type.
NaiveBayesKappa
Kappa coefficient achieved by the landmarker weka.classifiers.bayes.NaiveBayes
Quartile1MeansOfNumericAtts
1.5
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
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.
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
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
Show all 107 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1169595
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1169595
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1169595
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1169595
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1169595
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1169595
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1169595
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1169595
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1169595
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1169595
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1169595
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1169595
0 runs - estimation_procedure: 50 times Clustering
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