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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3488

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3488

deactivated ARFF Publicly available Visibility: public Uploaded 14-07-2016 by James
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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: CHEMBL3488 (TID: 100590), and it has 11 rows and 276 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.

278 features

pXC50 (target)numeric11 unique values
0 missing
molecule_id (row identifier)nominal11 unique values
0 missing
MATS4enumeric10 unique values
0 missing
MATS6mnumeric10 unique values
0 missing
P_VSA_MR_1numeric8 unique values
0 missing
ATS1snumeric10 unique values
0 missing
ATS8snumeric10 unique values
0 missing
Dznumeric10 unique values
0 missing
Eta_epsinumeric10 unique values
0 missing
Eig06_AEA.ri.numeric10 unique values
0 missing
Eig07_AEA.ri.numeric10 unique values
0 missing
Eig07_EA.ri.numeric10 unique values
0 missing
Eig08_AEA.ri.numeric8 unique values
0 missing
Eig08_EA.ri.numeric9 unique values
0 missing
Eig10_EA.ri.numeric10 unique values
0 missing
Eta_Fnumeric10 unique values
0 missing
Eta_FLnumeric10 unique values
0 missing
D.Dtr05numeric9 unique values
0 missing
Eig09_EA.ri.numeric7 unique values
0 missing
Eta_betanumeric8 unique values
0 missing
Eta_betaSnumeric8 unique values
0 missing
ICRnumeric7 unique values
0 missing
MATS4mnumeric10 unique values
0 missing
P_VSA_e_2numeric10 unique values
0 missing
P_VSA_m_2numeric10 unique values
0 missing
SpMAD_EA.ri.numeric9 unique values
0 missing
ATSC7inumeric10 unique values
0 missing
AACnumeric9 unique values
0 missing
AECCnumeric8 unique values
0 missing
ALOGPnumeric10 unique values
0 missing
ALOGP2numeric10 unique values
0 missing
AMRnumeric10 unique values
0 missing
AMWnumeric10 unique values
0 missing
ARRnumeric7 unique values
0 missing
ATS1enumeric10 unique values
0 missing
ATS1inumeric10 unique values
0 missing
ATS1mnumeric10 unique values
0 missing
ATS1pnumeric10 unique values
0 missing
ATS1vnumeric10 unique values
0 missing
ATS2enumeric10 unique values
0 missing
ATS2inumeric10 unique values
0 missing
ATS2mnumeric10 unique values
0 missing
ATS2pnumeric10 unique values
0 missing
ATS2snumeric10 unique values
0 missing
ATS2vnumeric10 unique values
0 missing
ATS3enumeric10 unique values
0 missing
ATS3inumeric10 unique values
0 missing
ATS3mnumeric10 unique values
0 missing
ATS3pnumeric10 unique values
0 missing
ATS3snumeric10 unique values
0 missing
ATS3vnumeric9 unique values
0 missing
ATS4enumeric10 unique values
0 missing
ATS4inumeric10 unique values
0 missing
ATS4mnumeric10 unique values
0 missing
ATS4pnumeric10 unique values
0 missing
ATS4snumeric10 unique values
0 missing
ATS4vnumeric10 unique values
0 missing
ATS5enumeric10 unique values
0 missing
ATS5inumeric9 unique values
0 missing
ATS5mnumeric10 unique values
0 missing
ATS5pnumeric10 unique values
0 missing
ATS5snumeric10 unique values
0 missing
ATS5vnumeric10 unique values
0 missing
ATS6enumeric10 unique values
0 missing
ATS6inumeric9 unique values
0 missing
ATS6mnumeric9 unique values
0 missing
ATS6pnumeric9 unique values
0 missing
ATS6snumeric10 unique values
0 missing
ATS6vnumeric10 unique values
0 missing
ATS7enumeric10 unique values
0 missing
ATS7inumeric9 unique values
0 missing
ATS7mnumeric9 unique values
0 missing
ATS7pnumeric8 unique values
0 missing
ATS7snumeric10 unique values
0 missing
ATS7vnumeric10 unique values
0 missing
ATS8enumeric10 unique values
0 missing
ATS8inumeric9 unique values
0 missing
ATS8mnumeric10 unique values
0 missing
ATS8pnumeric9 unique values
0 missing
ATS8vnumeric10 unique values
0 missing
ATSC1enumeric10 unique values
0 missing
ATSC1inumeric9 unique values
0 missing
ATSC1mnumeric10 unique values
0 missing
ATSC1pnumeric10 unique values
0 missing
ATSC1snumeric10 unique values
0 missing
ATSC1vnumeric10 unique values
0 missing
ATSC2enumeric10 unique values
0 missing
ATSC2inumeric10 unique values
0 missing
ATSC2mnumeric10 unique values
0 missing
ATSC2pnumeric10 unique values
0 missing
ATSC2snumeric10 unique values
0 missing
ATSC2vnumeric10 unique values
0 missing
ATSC3enumeric10 unique values
0 missing
ATSC3inumeric10 unique values
0 missing
ATSC3mnumeric10 unique values
0 missing
ATSC3pnumeric10 unique values
0 missing
ATSC3snumeric10 unique values
0 missing
ATSC3vnumeric10 unique values
0 missing
ATSC4enumeric10 unique values
0 missing
ATSC4inumeric10 unique values
0 missing
ATSC4mnumeric10 unique values
0 missing
ATSC4pnumeric10 unique values
0 missing
ATSC4snumeric10 unique values
0 missing
ATSC4vnumeric10 unique values
0 missing
ATSC5enumeric10 unique values
0 missing
ATSC5inumeric9 unique values
0 missing
ATSC5mnumeric10 unique values
0 missing
ATSC5pnumeric10 unique values
0 missing
ATSC5snumeric10 unique values
0 missing
ATSC5vnumeric10 unique values
0 missing
ATSC6enumeric10 unique values
0 missing
ATSC6inumeric9 unique values
0 missing
ATSC6mnumeric10 unique values
0 missing
ATSC6pnumeric10 unique values
0 missing
ATSC6snumeric10 unique values
0 missing
ATSC6vnumeric10 unique values
0 missing
ATSC7enumeric10 unique values
0 missing
ATSC7mnumeric10 unique values
0 missing
ATSC7pnumeric10 unique values
0 missing
ATSC7snumeric10 unique values
0 missing
ATSC7vnumeric10 unique values
0 missing
ATSC8enumeric10 unique values
0 missing
ATSC8inumeric10 unique values
0 missing
ATSC8mnumeric10 unique values
0 missing
ATSC8pnumeric10 unique values
0 missing
ATSC8snumeric10 unique values
0 missing
ATSC8vnumeric10 unique values
0 missing
BACnumeric7 unique values
0 missing
BBInumeric8 unique values
0 missing
BIC0numeric9 unique values
0 missing
BIC1numeric9 unique values
0 missing
BIC2numeric8 unique values
0 missing
BIC3numeric8 unique values
0 missing
BIC4numeric7 unique values
0 missing
BIC5numeric6 unique values
0 missing
BIDnumeric7 unique values
0 missing
BLInumeric10 unique values
0 missing
BLTA96numeric9 unique values
0 missing
BLTD48numeric9 unique values
0 missing
BLTF96numeric9 unique values
0 missing
Br.094numeric2 unique values
0 missing
C.numeric5 unique values
0 missing
C.001numeric3 unique values
0 missing
C.003numeric2 unique values
0 missing
C.005numeric2 unique values
0 missing
C.006numeric2 unique values
0 missing
C.009numeric2 unique values
0 missing
C.013numeric2 unique values
0 missing
C.024numeric6 unique values
0 missing
C.025numeric3 unique values
0 missing
C.026numeric5 unique values
0 missing
C.036numeric2 unique values
0 missing
C.039numeric2 unique values
0 missing
C.040numeric2 unique values
0 missing
CATS2D_01_LLnumeric7 unique values
0 missing
CATS2D_02_AAnumeric2 unique values
0 missing
CATS2D_02_ALnumeric3 unique values
0 missing
CATS2D_02_DAnumeric2 unique values
0 missing
CATS2D_02_DLnumeric3 unique values
0 missing
CATS2D_02_LLnumeric5 unique values
0 missing
CATS2D_03_AAnumeric2 unique values
0 missing
CATS2D_03_ALnumeric3 unique values
0 missing
CATS2D_03_DLnumeric2 unique values
0 missing
CATS2D_03_LLnumeric6 unique values
0 missing
CATS2D_04_AAnumeric2 unique values
0 missing
CATS2D_04_ALnumeric3 unique values
0 missing
CATS2D_04_DAnumeric2 unique values
0 missing
CATS2D_04_DLnumeric4 unique values
0 missing
CATS2D_04_LLnumeric5 unique values
0 missing
CATS2D_05_ALnumeric3 unique values
0 missing
CATS2D_05_DAnumeric3 unique values
0 missing
CATS2D_05_DLnumeric3 unique values
0 missing
CATS2D_05_LLnumeric3 unique values
0 missing
CATS2D_06_AAnumeric2 unique values
0 missing
CATS2D_06_ALnumeric4 unique values
0 missing
CATS2D_06_DAnumeric2 unique values
0 missing
CATS2D_06_DLnumeric2 unique values
0 missing
CATS2D_06_LLnumeric2 unique values
0 missing
CATS2D_07_AAnumeric3 unique values
0 missing
CATS2D_07_ALnumeric5 unique values
0 missing
CATS2D_07_DAnumeric2 unique values
0 missing
CATS2D_07_LLnumeric2 unique values
0 missing
CATS2D_08_AAnumeric2 unique values
0 missing
CATS2D_08_ALnumeric5 unique values
0 missing
CATS2D_08_DAnumeric2 unique values
0 missing
CATS2D_08_DLnumeric2 unique values
0 missing
CATS2D_08_LLnumeric2 unique values
0 missing
CATS2D_09_AAnumeric2 unique values
0 missing
CATS2D_09_ALnumeric5 unique values
0 missing
CATS2D_09_DAnumeric2 unique values
0 missing
CATS2D_09_DDnumeric2 unique values
0 missing
CATS2D_09_DLnumeric2 unique values
0 missing
CATS2D_09_LLnumeric4 unique values
0 missing
CENTnumeric8 unique values
0 missing
Chi0_AEA.bo.numeric8 unique values
0 missing
Chi0_AEA.dm.numeric8 unique values
0 missing
Chi0_AEA.ed.numeric8 unique values
0 missing
Chi0_AEA.ri.numeric8 unique values
0 missing
Chi0_EAnumeric8 unique values
0 missing
Chi0_EA.bo.numeric8 unique values
0 missing
Chi0_EA.dm.numeric9 unique values
0 missing
Chi0_EA.ed.numeric8 unique values
0 missing
Chi0_EA.ri.numeric10 unique values
0 missing
Chi1_AEA.bo.numeric8 unique values
0 missing
Chi1_AEA.dm.numeric8 unique values
0 missing
Chi1_AEA.ed.numeric8 unique values
0 missing
Chi1_AEA.ri.numeric8 unique values
0 missing
Chi1_EAnumeric8 unique values
0 missing
Chi1_EA.bo.numeric8 unique values
0 missing
Chi1_EA.dm.numeric9 unique values
0 missing
Chi1_EA.ed.numeric8 unique values
0 missing
Chi1_EA.ri.numeric10 unique values
0 missing
CIC0numeric9 unique values
0 missing
CIC1numeric9 unique values
0 missing
CIC2numeric7 unique values
0 missing
CIC3numeric8 unique values
0 missing
CIC4numeric7 unique values
0 missing
CIC5numeric6 unique values
0 missing
CIDnumeric8 unique values
0 missing
Cl.089numeric2 unique values
0 missing
CMC.50numeric2 unique values
0 missing
CMC.80numeric2 unique values
0 missing
cRo5numeric2 unique values
0 missing
CSInumeric8 unique values
0 missing
DBInumeric6 unique values
0 missing
D.Dtr06numeric8 unique values
0 missing
D.Dtr07numeric8 unique values
0 missing
D.Dtr10numeric2 unique values
0 missing
D.Dtr11numeric8 unique values
0 missing
DECCnumeric8 unique values
0 missing
DELSnumeric10 unique values
0 missing
DLS_01numeric2 unique values
0 missing
DLS_02numeric3 unique values
0 missing
DLS_03numeric3 unique values
0 missing
DLS_04numeric4 unique values
0 missing
DLS_05numeric3 unique values
0 missing
DLS_06numeric2 unique values
0 missing
DLS_07numeric2 unique values
0 missing
DLS_consnumeric7 unique values
0 missing
ECCnumeric8 unique values
0 missing
Eig01_AEA.bo.numeric3 unique values
0 missing
Eig01_AEA.dm.numeric3 unique values
0 missing
Eig01_AEA.ed.numeric3 unique values
0 missing
Eig01_AEA.ri.numeric3 unique values
0 missing
Eig01_EAnumeric3 unique values
0 missing
Eig01_EA.bo.numeric3 unique values
0 missing
Eig01_EA.dm.numeric3 unique values
0 missing
Eig01_EA.ed.numeric3 unique values
0 missing
Eig01_EA.ri.numeric2 unique values
0 missing
Eig02_AEA.bo.numeric6 unique values
0 missing
Eig02_AEA.dm.numeric3 unique values
0 missing
Eig02_AEA.ed.numeric5 unique values
0 missing
Eig02_AEA.ri.numeric5 unique values
0 missing
Eig02_EAnumeric5 unique values
0 missing
Eig02_EA.bo.numeric8 unique values
0 missing
Eig02_EA.dm.numeric3 unique values
0 missing
Eig02_EA.ed.numeric5 unique values
0 missing
Eig02_EA.ri.numeric4 unique values
0 missing
Eig03_AEA.bo.numeric5 unique values
0 missing
Eig03_AEA.dm.numeric7 unique values
0 missing
Eig03_AEA.ed.numeric3 unique values
0 missing
Eig03_AEA.ri.numeric5 unique values
0 missing
Eig03_EAnumeric4 unique values
0 missing
Eig03_EA.bo.numeric3 unique values
0 missing
Eig03_EA.dm.numeric3 unique values
0 missing
Eig03_EA.ed.numeric3 unique values
0 missing
Eig03_EA.ri.numeric6 unique values
0 missing
Eig04_AEA.bo.numeric3 unique values
0 missing
Eig04_AEA.dm.numeric4 unique values
0 missing
Eig04_AEA.ed.numeric4 unique values
0 missing
Eig04_AEA.ri.numeric8 unique values
0 missing
Eig04_EAnumeric6 unique values
0 missing
Eig04_EA.bo.numeric4 unique values
0 missing
Eig04_EA.dm.numeric3 unique values
0 missing
Eig04_EA.ed.numeric4 unique values
0 missing
Eig04_EA.ri.numeric8 unique values
0 missing
Eig05_AEA.bo.numeric7 unique values
0 missing
Eig05_AEA.dm.numeric4 unique values
0 missing

107 properties

11
Number of instances (rows) of the dataset.
278
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.
277
Number of numeric attributes.
1
Number of nominal attributes.
0.78
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
25.27
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.
11
Maximum kurtosis among attributes of the numeric type.
3906.27
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.
3.32
Maximum skewness among attributes of the numeric type.
934
Maximum standard deviation of attributes of the numeric type.
Average entropy of the attributes.
5.9
Mean kurtosis among attributes of the numeric type.
38.84
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.
-1.22
Mean skewness among attributes of the numeric type.
8.02
Mean standard deviation of attributes of the numeric type.
Minimal entropy among attributes.
-1.96
Minimum kurtosis among attributes of the numeric type.
-3.37
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.
-3.32
Minimum skewness among attributes of the numeric type.
0.02
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.
99.64
Percentage of numeric attributes.
0.36
Percentage of nominal attributes.
First quartile of entropy among attributes.
2.38
First quartile of kurtosis among attributes of the numeric type.
2.11
First quartile of means among attributes of the numeric type.
First quartile of mutual information between the nominal attributes and the target attribute.
-2.78
First quartile of skewness among attributes of the numeric type.
0.16
First quartile of standard deviation of attributes of the numeric type.
Second quartile (Median) of entropy among attributes.
6.74
Second quartile (Median) of kurtosis among attributes of the numeric type.
4.41
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.
-1.94
Second quartile (Median) of skewness among attributes of the numeric type.
0.3
Second quartile (Median) of standard deviation of attributes of the numeric type.
Third quartile of entropy among attributes.
9.19
Third quartile of kurtosis among attributes of the numeric type.
13.71
Third quartile of means among attributes of the numeric type.
Third quartile of mutual information between the nominal attributes and the target attribute.
0.15
Third quartile of skewness among attributes of the numeric type.
1.71
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

2 runs - estimation_procedure: Custom 10-fold Crossvalidation - target_feature: 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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