Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1944498

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1944498

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: CHEMBL1944498 (TID: 104448), and it has 27 rows and 173 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.

175 features

pXC50 (target)numeric26 unique values
0 missing
molecule_id (row identifier)nominal27 unique values
0 missing
GATS3inumeric17 unique values
0 missing
Eig14_AEA.ri.numeric24 unique values
0 missing
Eig14_EAnumeric21 unique values
0 missing
SM08_AEA.dm.numeric21 unique values
0 missing
Eta_alpha_Anumeric14 unique values
0 missing
Chi1_EA.bo.numeric22 unique values
0 missing
Chi1_EA.ed.numeric24 unique values
0 missing
CSInumeric22 unique values
0 missing
D.Dtr05numeric23 unique values
0 missing
ECCnumeric22 unique values
0 missing
Eig12_AEA.bo.numeric20 unique values
0 missing
Eig12_AEA.ri.numeric25 unique values
0 missing
Eig14_AEA.bo.numeric20 unique values
0 missing
GMTInumeric24 unique values
0 missing
IDETnumeric24 unique values
0 missing
IDMTnumeric24 unique values
0 missing
LPRSnumeric24 unique values
0 missing
MDDDnumeric24 unique values
0 missing
RDCHInumeric24 unique values
0 missing
SMTInumeric24 unique values
0 missing
SpMax6_Bh.e.numeric26 unique values
0 missing
SpMax6_Bh.i.numeric26 unique values
0 missing
SpMaxA_AEA.bo.numeric16 unique values
0 missing
SpMaxA_AEA.dm.numeric19 unique values
0 missing
SpMaxA_AEA.ri.numeric18 unique values
0 missing
SpMaxA_EAnumeric18 unique values
0 missing
SpMaxA_EA.ed.numeric20 unique values
0 missing
SpMaxA_EA.ri.numeric15 unique values
0 missing
SpMin4_Bh.i.numeric20 unique values
0 missing
SpMin4_Bh.p.numeric22 unique values
0 missing
SpMin8_Bh.e.numeric23 unique values
0 missing
SpMin8_Bh.i.numeric23 unique values
0 missing
SpMin8_Bh.m.numeric22 unique values
0 missing
SpMin8_Bh.p.numeric24 unique values
0 missing
SpMin8_Bh.s.numeric10 unique values
0 missing
SpMin8_Bh.v.numeric23 unique values
0 missing
Vindexnumeric23 unique values
0 missing
Wapnumeric21 unique values
0 missing
Xindexnumeric23 unique values
0 missing
Xunumeric24 unique values
0 missing
Eig12_EA.ed.numeric21 unique values
0 missing
SM07_AEA.ri.numeric21 unique values
0 missing
Eig12_EAnumeric21 unique values
0 missing
SM06_AEA.dm.numeric21 unique values
0 missing
CIC0numeric14 unique values
0 missing
SpMin4_Bh.s.numeric24 unique values
0 missing
SpMin5_Bh.e.numeric18 unique values
0 missing
SpMin5_Bh.m.numeric25 unique values
0 missing
SpMin5_Bh.s.numeric20 unique values
0 missing
SpMin6_Bh.m.numeric26 unique values
0 missing
SpMin6_Bh.s.numeric22 unique values
0 missing
SpMin7_Bh.s.numeric20 unique values
0 missing
GATS3pnumeric23 unique values
0 missing
AECCnumeric22 unique values
0 missing
ATS1enumeric16 unique values
0 missing
ATS1inumeric15 unique values
0 missing
ATS1pnumeric16 unique values
0 missing
ATS1vnumeric16 unique values
0 missing
ATS2enumeric16 unique values
0 missing
ATS2inumeric16 unique values
0 missing
ATS2vnumeric16 unique values
0 missing
ATS3inumeric16 unique values
0 missing
ATS4pnumeric24 unique values
0 missing
ATS5pnumeric24 unique values
0 missing
ATS5vnumeric27 unique values
0 missing
ATS6pnumeric27 unique values
0 missing
ATS6vnumeric26 unique values
0 missing
ATS7enumeric26 unique values
0 missing
ATS7inumeric26 unique values
0 missing
ATS7pnumeric26 unique values
0 missing
ATS7vnumeric26 unique values
0 missing
ATS8enumeric23 unique values
0 missing
ATS8inumeric23 unique values
0 missing
ATS8pnumeric25 unique values
0 missing
ATS8vnumeric25 unique values
0 missing
ATSC7inumeric26 unique values
0 missing
ATSC7pnumeric26 unique values
0 missing
ATSC7vnumeric26 unique values
0 missing
CATS2D_08_ALnumeric6 unique values
0 missing
Chi0_AEA.bo.numeric17 unique values
0 missing
Chi0_AEA.dm.numeric17 unique values
0 missing
Chi0_AEA.ed.numeric17 unique values
0 missing
Chi0_AEA.ri.numeric17 unique values
0 missing
Chi0_EAnumeric17 unique values
0 missing
Chi0_EA.bo.numeric17 unique values
0 missing
Chi0_EA.ed.numeric24 unique values
0 missing
Chi0_EA.ri.numeric24 unique values
0 missing
CIDnumeric13 unique values
0 missing
CMC.50numeric2 unique values
0 missing
Eig09_AEA.dm.numeric26 unique values
0 missing
Eig09_AEA.ri.numeric25 unique values
0 missing
Eig09_EAnumeric23 unique values
0 missing
Eig09_EA.bo.numeric24 unique values
0 missing
Eig09_EA.ri.numeric27 unique values
0 missing
Eig13_AEA.bo.numeric20 unique values
0 missing
Eig13_AEA.ed.numeric16 unique values
0 missing
Eig13_AEA.ri.numeric25 unique values
0 missing
Eig15_AEA.ed.numeric19 unique values
0 missing
IDEnumeric24 unique values
0 missing
ISIZnumeric13 unique values
0 missing
IVDMnumeric13 unique values
0 missing
MSDnumeric24 unique values
0 missing
nATnumeric13 unique values
0 missing
nBTnumeric12 unique values
0 missing
nCnumeric8 unique values
0 missing
ON0Vnumeric14 unique values
0 missing
ON1numeric16 unique values
0 missing
ON1Vnumeric18 unique values
0 missing
Psi_i_0numeric16 unique values
0 missing
Psi_i_1numeric20 unique values
0 missing
Senumeric16 unique values
0 missing
Sinumeric16 unique values
0 missing
SM03_AEA.dm.numeric23 unique values
0 missing
SNarnumeric13 unique values
0 missing
Spnumeric16 unique values
0 missing
SpMax3_Bh.i.numeric22 unique values
0 missing
SpMax4_Bh.e.numeric22 unique values
0 missing
SpMax4_Bh.i.numeric21 unique values
0 missing
SpMax5_Bh.e.numeric27 unique values
0 missing
SpMax5_Bh.i.numeric25 unique values
0 missing
SpMax5_Bh.p.numeric20 unique values
0 missing
SpMax5_Bh.v.numeric25 unique values
0 missing
SpMax7_Bh.e.numeric27 unique values
0 missing
SpMax7_Bh.i.numeric24 unique values
0 missing
SpMax7_Bh.p.numeric23 unique values
0 missing
SpMax7_Bh.v.numeric21 unique values
0 missing
SpMax8_Bh.e.numeric27 unique values
0 missing
SpMax8_Bh.i.numeric27 unique values
0 missing
SpMax8_Bh.p.numeric25 unique values
0 missing
SpMax8_Bh.v.numeric25 unique values
0 missing
SpMin4_Bh.e.numeric20 unique values
0 missing
SpMin4_Bh.m.numeric24 unique values
0 missing
SpMin4_Bh.v.numeric17 unique values
0 missing
SpMin5_Bh.i.numeric24 unique values
0 missing
SpMin5_Bh.p.numeric24 unique values
0 missing
SpMin5_Bh.v.numeric24 unique values
0 missing
SpMin7_Bh.e.numeric21 unique values
0 missing
SpMin7_Bh.i.numeric21 unique values
0 missing
Svnumeric16 unique values
0 missing
TIC1numeric14 unique values
0 missing
TIC2numeric18 unique values
0 missing
TIC3numeric18 unique values
0 missing
TIC4numeric15 unique values
0 missing
TIC5numeric14 unique values
0 missing
VvdwZAZnumeric16 unique values
0 missing
X1numeric17 unique values
0 missing
X1Kupnumeric20 unique values
0 missing
X1Madnumeric24 unique values
0 missing
X1MulPernumeric20 unique values
0 missing
X1Pernumeric20 unique values
0 missing
Xtnumeric13 unique values
0 missing
ATSC2mnumeric16 unique values
0 missing
Eig14_EA.bo.numeric21 unique values
0 missing
Eig15_AEA.bo.numeric21 unique values
0 missing
P_VSA_m_2numeric16 unique values
0 missing
Eig12_EA.bo.numeric20 unique values
0 missing
SpMAD_EA.bo.numeric21 unique values
0 missing
SpMin3_Bh.e.numeric11 unique values
0 missing
SpMin6_Bh.e.numeric19 unique values
0 missing
Eta_L_Anumeric14 unique values
0 missing
ATSC1pnumeric16 unique values
0 missing
ATSC2pnumeric16 unique values
0 missing
P_VSA_e_2numeric16 unique values
0 missing
P_VSA_p_3numeric16 unique values
0 missing
P_VSA_v_3numeric16 unique values
0 missing
AACnumeric14 unique values
0 missing
ALOGPnumeric16 unique values
0 missing
ALOGP2numeric16 unique values
0 missing
AMRnumeric16 unique values
0 missing
AMWnumeric16 unique values
0 missing
ARRnumeric11 unique values
0 missing
ATS1mnumeric16 unique values
0 missing
ATS1snumeric20 unique values
0 missing
Show first 100 features

107 properties

NumberOfInstances
27
Number of instances (rows) of the dataset.
NumberOfFeatures
175
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
174
Number of numeric attributes.
NumberOfSymbolicFeatures
1
Number of nominal attributes.
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
2.46
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
0.12
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
123.18
Mean of means among attributes of the numeric type.
NaiveBayesErrRate
Error rate achieved by the landmarker weka.classifiers.bayes.NaiveBayes
Quartile1KurtosisOfNumericAtts
1.14
First quartile of kurtosis among attributes of the numeric type.
Quartile3StdDevOfNumericAtts
1.98
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
0.63
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
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
-1.52
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
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
-0.63
Mean skewness among attributes of the numeric type.
Quartile1StdDevOfNumericAtts
0.29
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
kNN1NErrRate
Error rate achieved by the landmarker weka.classifiers.lazy.IBk
MajorityClassPercentage
Percentage of instances belonging to the most frequent class.
MeanStdDevOfNumericAtts
65.33
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
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
2.09
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.
MaxAttributeEntropy
Maximum entropy among attributes.
MinKurtosisOfNumericAtts
-1.56
Minimum kurtosis among attributes of the numeric type.
Quartile2MeansOfNumericAtts
2.8
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
MaxKurtosisOfNumericAtts
15.14
Maximum kurtosis among attributes of the numeric type.
MinMeansOfNumericAtts
-1.89
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
DecisionStumpKappa
Kappa coefficient achieved by the landmarker weka.classifiers.trees.DecisionStump
MaxMeansOfNumericAtts
10233.37
Maximum of means among attributes of the numeric type.
MinMutualInformation
Minimal mutual information between the nominal attributes and the target attribute.
Quartile2SkewnessOfNumericAtts
-1.03
Second quartile (Median) of skewness among attributes of the numeric type.
REPTreeDepth3Kappa
Kappa coefficient achieved by the landmarker weka.classifiers.trees.REPTree -L 3
Dimensionality
6.48
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
0.55
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
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
-2.59
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
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
3.32
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
3.18
Third quartile of kurtosis among attributes of the numeric type.
AutoCorrelation
0.64
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
6259.35
Maximum standard deviation of attributes of the numeric type.
MinorityClassPercentage
Percentage of instances belonging to the least frequent class.
PercentageOfNumericFeatures
99.43
Percentage of numeric attributes.
Quartile3MeansOfNumericAtts
8.19
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
0.57
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
Show all 107 properties

12 tasks

Supervised Regression on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1944498
2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: pXC50
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1944498
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1944498
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1944498
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1944498
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1944498
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1944498
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1944498
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1944498
0 runs
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1944498
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1944498
0 runs - estimation_procedure: 50 times Clustering
Clustering on QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1944498
0 runs - estimation_procedure: 50 times Clustering
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