Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1795181

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1795181

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: CHEMBL1795181 (TID: 104261), and it has 30 rows and 230 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.

232 features

pXC50 (target)numeric16 unique values
0 missing
molecule_id (row identifier)nominal30 unique values
0 missing
SaaCHnumeric30 unique values
0 missing
X3Avnumeric23 unique values
0 missing
MATS8enumeric29 unique values
0 missing
Eig03_AEA.ri.numeric23 unique values
0 missing
N.072numeric2 unique values
0 missing
P_VSA_MR_6numeric10 unique values
0 missing
P_VSA_p_3numeric29 unique values
0 missing
P_VSA_v_3numeric29 unique values
0 missing
SpMin3_Bh.e.numeric27 unique values
0 missing
SsClnumeric29 unique values
0 missing
SsFnumeric15 unique values
0 missing
SpMin3_Bh.i.numeric27 unique values
0 missing
SsssCHnumeric14 unique values
0 missing
Eta_Fnumeric30 unique values
0 missing
SpMaxA_AEA.dm.numeric22 unique values
0 missing
BLInumeric27 unique values
0 missing
C.numeric20 unique values
0 missing
Eta_sh_xnumeric19 unique values
0 missing
GATS1mnumeric23 unique values
0 missing
GATS1pnumeric24 unique values
0 missing
GATS2mnumeric27 unique values
0 missing
MATS1mnumeric19 unique values
0 missing
MATS4enumeric27 unique values
0 missing
X1Avnumeric23 unique values
0 missing
X2Avnumeric24 unique values
0 missing
ATSC8snumeric30 unique values
0 missing
BLTA96numeric18 unique values
0 missing
BLTD48numeric18 unique values
0 missing
BLTF96numeric18 unique values
0 missing
GATS1snumeric28 unique values
0 missing
GATS8snumeric29 unique values
0 missing
MATS1snumeric26 unique values
0 missing
MLOGPnumeric20 unique values
0 missing
MLOGP2numeric20 unique values
0 missing
O.numeric20 unique values
0 missing
P_VSA_v_2numeric10 unique values
0 missing
SAaccnumeric10 unique values
0 missing
TPSA.NO.numeric10 unique values
0 missing
TPSA.Tot.numeric10 unique values
0 missing
Chi0_EA.dm.numeric24 unique values
0 missing
SpMaxA_EA.bo.numeric19 unique values
0 missing
SpMaxA_EA.ed.numeric22 unique values
0 missing
ATSC1snumeric29 unique values
0 missing
MATS4mnumeric29 unique values
0 missing
P_VSA_e_5numeric7 unique values
0 missing
P_VSA_p_2numeric10 unique values
0 missing
Eta_F_Anumeric28 unique values
0 missing
DLS_consnumeric12 unique values
0 missing
ATSC7snumeric30 unique values
0 missing
C.024numeric4 unique values
0 missing
C.026numeric5 unique values
0 missing
C.028numeric2 unique values
0 missing
CATS2D_02_ALnumeric6 unique values
0 missing
CATS2D_05_AAnumeric3 unique values
0 missing
CATS2D_06_DLnumeric6 unique values
0 missing
CATS2D_08_AAnumeric3 unique values
0 missing
CATS2D_09_ALnumeric4 unique values
0 missing
Cl.089numeric4 unique values
0 missing
Eig03_AEA.bo.numeric23 unique values
0 missing
Eig03_AEA.dm.numeric17 unique values
0 missing
Eig03_EA.bo.numeric20 unique values
0 missing
Eta_betaPnumeric8 unique values
0 missing
F.084numeric2 unique values
0 missing
GATS7inumeric29 unique values
0 missing
GATS7mnumeric29 unique values
0 missing
GATS7pnumeric28 unique values
0 missing
GATS7vnumeric27 unique values
0 missing
GGI8numeric28 unique values
0 missing
MATS2inumeric28 unique values
0 missing
MATS2snumeric28 unique values
0 missing
MATS6enumeric28 unique values
0 missing
MATS6snumeric29 unique values
0 missing
MATS7mnumeric29 unique values
0 missing
MATS7pnumeric27 unique values
0 missing
MATS7vnumeric29 unique values
0 missing
N.067numeric3 unique values
0 missing
NaaCHnumeric4 unique values
0 missing
NaasCnumeric5 unique values
0 missing
nABnumeric4 unique values
0 missing
nArORnumeric2 unique values
0 missing
nArXnumeric4 unique values
0 missing
nCarnumeric4 unique values
0 missing
nCb.numeric4 unique values
0 missing
nCLnumeric4 unique values
0 missing
nCsp2numeric6 unique values
0 missing
nFnumeric2 unique values
0 missing
nPyridinesnumeric2 unique values
0 missing
nR06numeric3 unique values
0 missing
NsClnumeric4 unique values
0 missing
NsFnumeric2 unique values
0 missing
nXnumeric4 unique values
0 missing
O.060numeric2 unique values
0 missing
piPC06numeric28 unique values
0 missing
piPC08numeric27 unique values
0 missing
piPC10numeric28 unique values
0 missing
P_VSA_e_4numeric4 unique values
0 missing
P_VSA_e_6numeric2 unique values
0 missing
P_VSA_i_4numeric8 unique values
0 missing
P_VSA_LogP_5numeric7 unique values
0 missing
P_VSA_LogP_6numeric2 unique values
0 missing
P_VSA_LogP_8numeric4 unique values
0 missing
P_VSA_m_4numeric5 unique values
0 missing
P_VSA_MR_7numeric9 unique values
0 missing
P_VSA_s_3numeric25 unique values
0 missing
SM13_AEA.ri.numeric20 unique values
0 missing
SpMax1_Bh.s.numeric2 unique values
0 missing
SpMax2_Bh.m.numeric17 unique values
0 missing
X.numeric18 unique values
0 missing
IDDEnumeric26 unique values
0 missing
JGI4numeric14 unique values
0 missing
P_VSA_m_2numeric29 unique values
0 missing
SpMin3_Bh.p.numeric27 unique values
0 missing
C.040numeric2 unique values
0 missing
CATS2D_03_AAnumeric3 unique values
0 missing
Eta_betaS_Anumeric19 unique values
0 missing
JGI8numeric8 unique values
0 missing
MATS8mnumeric28 unique values
0 missing
MAXDPnumeric29 unique values
0 missing
N.numeric17 unique values
0 missing
nNnumeric3 unique values
0 missing
P_VSA_e_3numeric8 unique values
0 missing
GATS4mnumeric29 unique values
0 missing
ATSC2snumeric30 unique values
0 missing
ATSC2enumeric28 unique values
0 missing
GATS2enumeric27 unique values
0 missing
piPC03numeric23 unique values
0 missing
SpDiam_AEA.bo.numeric27 unique values
0 missing
ZM2Pernumeric30 unique values
0 missing
ATSC7enumeric28 unique values
0 missing
MATS1inumeric23 unique values
0 missing
MATS6mnumeric29 unique values
0 missing
SpMax1_Bh.e.numeric21 unique values
0 missing
SpMax1_Bh.i.numeric24 unique values
0 missing
SpMax1_Bh.v.numeric18 unique values
0 missing
SpMax2_Bh.e.numeric23 unique values
0 missing
SpMax2_Bh.p.numeric19 unique values
0 missing
SpMax2_Bh.v.numeric20 unique values
0 missing
SpMax3_Bh.m.numeric21 unique values
0 missing
X5vnumeric29 unique values
0 missing
ATS8mnumeric30 unique values
0 missing
D.Dtr06numeric28 unique values
0 missing
Eta_betanumeric19 unique values
0 missing
ZM1Kupnumeric27 unique values
0 missing
ZM1MulPernumeric30 unique values
0 missing
ZM1Pernumeric30 unique values
0 missing
ZM1Vnumeric26 unique values
0 missing
ZM2Kupnumeric29 unique values
0 missing
Chi1_EA.dm.numeric23 unique values
0 missing
nArCONHRnumeric2 unique values
0 missing
CATS2D_02_DAnumeric4 unique values
0 missing
CATS2D_07_DLnumeric4 unique values
0 missing
CATS2D_08_ALnumeric5 unique values
0 missing
nDBnumeric5 unique values
0 missing
NddssSnumeric2 unique values
0 missing
NdOnumeric4 unique values
0 missing
nOnumeric4 unique values
0 missing
nSnumeric2 unique values
0 missing
nSO2Nnumeric2 unique values
0 missing
O.058numeric4 unique values
0 missing
P_VSA_i_1numeric2 unique values
0 missing
P_VSA_LogP_3numeric8 unique values
0 missing
P_VSA_LogP_4numeric10 unique values
0 missing
P_VSA_m_3numeric8 unique values
0 missing
P_VSA_s_1numeric2 unique values
0 missing
S.110numeric2 unique values
0 missing
SaasCnumeric30 unique values
0 missing
SdOnumeric30 unique values
0 missing
SM05_EA.ed.numeric27 unique values
0 missing
SM06_EA.ed.numeric27 unique values
0 missing
SM07_EA.ed.numeric28 unique values
0 missing
SM08_EA.ed.numeric28 unique values
0 missing
SM09_AEA.ed.numeric27 unique values
0 missing
SM09_EA.ed.numeric27 unique values
0 missing
SM10_AEA.ed.numeric26 unique values
0 missing
SM10_EAnumeric28 unique values
0 missing
SM10_EA.ed.numeric27 unique values
0 missing
SM11_AEA.ed.numeric28 unique values
0 missing
SM11_EAnumeric28 unique values
0 missing
SM11_EA.ed.numeric27 unique values
0 missing
SM12_AEA.ed.numeric28 unique values
0 missing
SM12_EAnumeric28 unique values
0 missing
SM12_EA.ed.numeric27 unique values
0 missing
SM13_AEA.ed.numeric28 unique values
0 missing
SM13_EAnumeric28 unique values
0 missing
SM13_EA.ed.numeric26 unique values
0 missing
SM14_AEA.ed.numeric27 unique values
0 missing
SM14_EAnumeric28 unique values
0 missing
SM14_EA.ed.numeric27 unique values
0 missing
SM15_AEA.ed.numeric28 unique values
0 missing
SM15_EAnumeric27 unique values
0 missing
SM15_EA.ed.numeric26 unique values
0 missing
SpDiam_AEA.ed.numeric15 unique values
0 missing
SpMax1_Bh.m.numeric11 unique values
0 missing
SpMax1_Bh.p.numeric12 unique values
0 missing
SpMin1_Bh.i.numeric8 unique values
0 missing
Eig03_EA.dm.numeric2 unique values
0 missing
Eig06_AEA.bo.numeric23 unique values
0 missing
GATS8mnumeric29 unique values
0 missing
MATS1vnumeric21 unique values
0 missing
MATS7inumeric30 unique values
0 missing
ATS8vnumeric30 unique values
0 missing
SdssCnumeric26 unique values
0 missing
ATSC1enumeric22 unique values
0 missing
MATS8snumeric29 unique values
0 missing
Eig09_EA.bo.numeric22 unique values
0 missing
GGI4numeric25 unique values
0 missing
MATS1enumeric23 unique values
0 missing
P_VSA_e_2numeric29 unique values
0 missing
P_VSA_i_2numeric29 unique values
0 missing
PW5numeric18 unique values
0 missing
SAdonnumeric8 unique values
0 missing
SssOnumeric19 unique values
0 missing
MAXDNnumeric26 unique values
0 missing
SpMax3_Bh.s.numeric8 unique values
0 missing
SpMax4_Bh.s.numeric10 unique values
0 missing
ATSC4enumeric30 unique values
0 missing
ALOGPnumeric29 unique values
0 missing
ALOGP2numeric29 unique values
0 missing
SpMaxA_AEA.bo.numeric17 unique values
0 missing
CATS2D_06_ALnumeric9 unique values
0 missing
ATSC1mnumeric24 unique values
0 missing
CATS2D_05_ALnumeric11 unique values
0 missing
Eig07_AEA.bo.numeric22 unique values
0 missing
Eig07_AEA.ri.numeric25 unique values
0 missing
Eig07_EAnumeric25 unique values
0 missing
Eig08_AEA.dm.numeric27 unique values
0 missing
Eig09_AEA.bo.numeric23 unique values
0 missing
Eig09_AEA.dm.numeric27 unique values
0 missing
Eig10_AEA.bo.numeric25 unique values
0 missing
Eig10_AEA.dm.numeric22 unique values
0 missing

107 properties

30
Number of instances (rows) of the dataset.
232
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.
231
Number of numeric attributes.
1
Number of nominal attributes.
Kappa coefficient achieved by the landmarker weka.classifiers.trees.REPTree -L 3
Kappa coefficient achieved by the landmarker weka.classifiers.trees.DecisionStump
724.27
Maximum of means among attributes of the numeric type.
Minimal mutual information between the nominal attributes and the target attribute.
-0
Second quartile (Median) of skewness among attributes of the numeric type.
Area Under the ROC Curve achieved by the landmarker weka.classifiers.trees.RandomTree -depth 1
7.73
Number of attributes divided by the number of instances.
Maximum mutual information between the nominal attributes and the target attribute.
The minimal number of distinct values among attributes of the nominal type.
0
Percentage of binary attributes.
0.54
Second quartile (Median) of standard deviation of attributes of the numeric type.
Error rate achieved by the landmarker weka.classifiers.trees.RandomTree -depth 1
Number of attributes needed to optimally describe the class (under the assumption of independence among attributes). Equals ClassEntropy divided by MeanMutualInformation.
The maximum number of distinct values among attributes of the nominal type.
-2.19
Minimum skewness among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
Kappa coefficient achieved by the landmarker weka.classifiers.trees.RandomTree -depth 1
Area Under the ROC Curve achieved by the landmarker weka.classifiers.trees.J48 -C .00001
3.13
Maximum skewness among attributes of the numeric type.
0
Minimum standard deviation of attributes of the numeric type.
0
Percentage of missing values.
0.28
Third quartile of kurtosis among attributes of the numeric type.
0.24
Average class difference between consecutive instances.
Area Under the ROC Curve achieved by the landmarker weka.classifiers.trees.RandomTree -depth 2
Error rate achieved by the landmarker weka.classifiers.trees.J48 -C .00001
138.27
Maximum standard deviation of attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
99.57
Percentage of numeric attributes.
18.16
Third quartile of means among attributes of the numeric type.
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.RandomTree -depth 2
Kappa coefficient achieved by the landmarker weka.classifiers.trees.J48 -C .00001
Average entropy of the attributes.
Number of instances belonging to the least frequent class.
0.43
Percentage of nominal attributes.
Third quartile of mutual information between the nominal attributes and the target attribute.
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.RandomTree -depth 2
Area Under the ROC Curve achieved by the landmarker weka.classifiers.trees.J48 -C .0001
-0.3
Mean kurtosis among attributes of the numeric type.
Area Under the ROC Curve achieved by the landmarker weka.classifiers.bayes.NaiveBayes
First quartile of entropy among attributes.
0.64
Third quartile of skewness among attributes of the numeric type.
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.trees.RandomTree -depth 3
Error rate achieved by the landmarker weka.classifiers.trees.J48 -C .0001
32.2
Mean of means among attributes of the numeric type.
Error rate achieved by the landmarker weka.classifiers.bayes.NaiveBayes
-1.4
First quartile of kurtosis among attributes of the numeric type.
2.45
Third quartile of standard deviation of attributes of the numeric type.
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.trees.RandomTree -depth 3
Kappa coefficient achieved by the landmarker weka.classifiers.trees.J48 -C .0001
Average mutual information between the nominal attributes and the target attribute.
Kappa coefficient achieved by the landmarker weka.classifiers.bayes.NaiveBayes
0.67
First quartile of means among 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.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.trees.RandomTree -depth 3
Area Under the ROC Curve achieved by the landmarker weka.classifiers.trees.J48 -C .001
An estimate of the amount of irrelevant information in the attributes regarding the class. Equals (MeanAttributeEntropy - MeanMutualInformation) divided by MeanMutualInformation.
0
Number of binary attributes.
First quartile of mutual information between the nominal attributes and the target attribute.
Error rate achieved by the landmarker weka.classifiers.trees.REPTree -L 1
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
Standard deviation of the number of distinct values among attributes of the nominal type.
Error rate achieved by the landmarker weka.classifiers.trees.J48 -C .001
Average number of distinct values among the attributes of the nominal type.
-0.51
First quartile of skewness among attributes of the numeric type.
Kappa coefficient achieved by the landmarker weka.classifiers.trees.REPTree -L 1
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
Area Under the ROC Curve achieved by the landmarker weka.classifiers.lazy.IBk
Kappa coefficient achieved by the landmarker weka.classifiers.trees.J48 -C .001
0.13
Mean skewness among attributes of the numeric type.
0.12
First quartile of standard deviation of attributes of the numeric type.
Area Under the ROC Curve achieved by the landmarker weka.classifiers.trees.REPTree -L 2
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
Error rate achieved by the landmarker weka.classifiers.lazy.IBk
Percentage of instances belonging to the most frequent class.
7.35
Mean standard deviation of attributes of the numeric type.
Second quartile (Median) of entropy among attributes.
Error rate achieved by the landmarker weka.classifiers.trees.REPTree -L 2
Entropy of the target attribute values.
Kappa coefficient achieved by the landmarker weka.classifiers.lazy.IBk
Number of instances belonging to the most frequent class.
Minimal entropy among attributes.
-0.9
Second quartile (Median) of kurtosis among attributes of the numeric type.
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
Area Under the ROC Curve achieved by the landmarker weka.classifiers.trees.DecisionStump
Maximum entropy among attributes.
-2.15
Minimum kurtosis among attributes of the numeric type.
3.81
Second quartile (Median) of means among attributes of the numeric type.
Error rate achieved by the landmarker weka.classifiers.trees.REPTree -L 3
Error rate achieved by the landmarker weka.classifiers.trees.DecisionStump
13.67
Maximum kurtosis among attributes of the numeric type.
-4.85
Minimum of means among attributes of the numeric type.
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.

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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