Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL269

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL269

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: CHEMBL269 (TID: 10526), and it has 1814 rows and 208 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.

210 features

pXC50 (target)numeric1122 unique values
0 missing
molecule_id (row identifier)nominal1814 unique values
0 missing
Eig01_EA.bo.numeric331 unique values
0 missing
SM11_AEA.ri.numeric331 unique values
0 missing
SpMax_EA.bo.numeric331 unique values
0 missing
SpDiam_EA.bo.numeric333 unique values
0 missing
Eig01_AEA.bo.numeric455 unique values
0 missing
SpMax_AEA.bo.numeric455 unique values
0 missing
SpDiam_EA.ed.numeric732 unique values
0 missing
Eig01_EA.ed.numeric594 unique values
0 missing
SM10_AEA.dm.numeric594 unique values
0 missing
SpMax_EA.ed.numeric594 unique values
0 missing
SpMin2_Bh.e.numeric224 unique values
0 missing
SpDiam_EA.dm.numeric151 unique values
0 missing
Eig01_AEA.ed.numeric416 unique values
0 missing
SpMax_AEA.ed.numeric416 unique values
0 missing
Eig01_EAnumeric445 unique values
0 missing
SM09_AEA.bo.numeric445 unique values
0 missing
SpDiam_EAnumeric445 unique values
0 missing
SpMax_EAnumeric445 unique values
0 missing
X3Avnumeric76 unique values
0 missing
SpMin1_Bh.m.numeric172 unique values
0 missing
SpMin1_Bh.e.numeric193 unique values
0 missing
SpMin1_Bh.s.numeric337 unique values
0 missing
SM11_EA.dm.numeric322 unique values
0 missing
Eig02_EA.ed.numeric756 unique values
0 missing
SM11_AEA.dm.numeric756 unique values
0 missing
GATS2vnumeric426 unique values
0 missing
JGI4numeric46 unique values
0 missing
SpMin1_Bh.i.numeric196 unique values
0 missing
D.Dtr10numeric513 unique values
0 missing
SpDiam_AEA.ri.numeric559 unique values
0 missing
Eig01_AEA.ri.numeric451 unique values
0 missing
SpMax_AEA.ri.numeric451 unique values
0 missing
SpMax5_Bh.s.numeric475 unique values
0 missing
Eig02_AEA.bo.numeric500 unique values
0 missing
Eig05_AEA.dm.numeric736 unique values
0 missing
CATS2D_09_NLnumeric7 unique values
0 missing
MATS2mnumeric276 unique values
0 missing
Eig01_AEA.dm.numeric415 unique values
0 missing
SpDiam_AEA.dm.numeric415 unique values
0 missing
SpMax_AEA.dm.numeric415 unique values
0 missing
C.025numeric14 unique values
0 missing
SpMin1_Bh.v.numeric175 unique values
0 missing
H.numeric165 unique values
0 missing
SM15_EA.dm.numeric313 unique values
0 missing
SpDiam_AEA.ed.numeric655 unique values
0 missing
SM15_EA.bo.numeric977 unique values
0 missing
Eig03_AEA.dm.numeric672 unique values
0 missing
Eig03_AEA.bo.numeric507 unique values
0 missing
SpMax2_Bh.p.numeric260 unique values
0 missing
SM09_EA.dm.numeric324 unique values
0 missing
Eig02_EA.bo.numeric405 unique values
0 missing
SM12_AEA.ri.numeric405 unique values
0 missing
CATS2D_08_NLnumeric7 unique values
0 missing
SM12_EA.ri.numeric1041 unique values
0 missing
Eig02_EA.dm.numeric135 unique values
0 missing
Eig01_EA.ri.numeric431 unique values
0 missing
SpDiam_EA.ri.numeric431 unique values
0 missing
SpMax_EA.ri.numeric431 unique values
0 missing
MATS7inumeric363 unique values
0 missing
CATS2D_01_ANnumeric4 unique values
0 missing
CATS2D_01_DNnumeric4 unique values
0 missing
nRCOOHnumeric4 unique values
0 missing
SsNH2numeric719 unique values
0 missing
NaasCnumeric17 unique values
0 missing
Eig06_AEA.ed.numeric718 unique values
0 missing
SM14_AEA.ed.numeric909 unique values
0 missing
SpMax1_Bh.s.numeric105 unique values
0 missing
SM13_EAnumeric958 unique values
0 missing
SM15_EA.ed.numeric906 unique values
0 missing
SM14_EA.ed.numeric895 unique values
0 missing
SM05_EA.bo.numeric758 unique values
0 missing
SM07_EA.ed.numeric942 unique values
0 missing
SM12_EA.ed.numeric931 unique values
0 missing
SpMin2_Bh.i.numeric221 unique values
0 missing
Eig07_EA.ed.numeric944 unique values
0 missing
SM02_AEA.ri.numeric944 unique values
0 missing
SM13_EA.ed.numeric906 unique values
0 missing
SM05_EA.dm.numeric268 unique values
0 missing
SM14_EAnumeric948 unique values
0 missing
SM15_AEA.ed.numeric900 unique values
0 missing
Eig04_EAnumeric561 unique values
0 missing
SM12_AEA.bo.numeric561 unique values
0 missing
GATS2inumeric474 unique values
0 missing
GATS2pnumeric500 unique values
0 missing
SpMax2_Bh.v.numeric261 unique values
0 missing
MATS3snumeric246 unique values
0 missing
SM15_EA.ri.numeric1031 unique values
0 missing
Eig03_EA.bo.numeric527 unique values
0 missing
SM13_AEA.ri.numeric527 unique values
0 missing
GATS3vnumeric361 unique values
0 missing
SpMax2_Bh.s.numeric241 unique values
0 missing
SsOHnumeric1018 unique values
0 missing
MATS5mnumeric299 unique values
0 missing
nR10numeric7 unique values
0 missing
SM11_EAnumeric929 unique values
0 missing
Eig09_EA.ri.numeric753 unique values
0 missing
SM14_EA.ri.numeric1037 unique values
0 missing
CATS2D_04_ALnumeric29 unique values
0 missing
Eig04_EA.ed.numeric908 unique values
0 missing
SM13_AEA.dm.numeric908 unique values
0 missing
SpDiam_AEA.bo.numeric507 unique values
0 missing
piPC04numeric759 unique values
0 missing
SpMin1_Bh.p.numeric177 unique values
0 missing
SM08_EA.dm.numeric461 unique values
0 missing
SM13_EA.ri.numeric1025 unique values
0 missing
SM12_EAnumeric968 unique values
0 missing
Eig07_EAnumeric700 unique values
0 missing
SM15_AEA.bo.numeric700 unique values
0 missing
Eig05_EA.ed.numeric955 unique values
0 missing
SM14_AEA.dm.numeric955 unique values
0 missing
SM11_EA.ed.numeric917 unique values
0 missing
Eig09_AEA.ri.numeric770 unique values
0 missing
SM13_EA.dm.numeric320 unique values
0 missing
SM11_EA.ri.numeric1010 unique values
0 missing
MATS6mnumeric338 unique values
0 missing
SpMax1_Bh.v.numeric282 unique values
0 missing
SpMax4_Bh.s.numeric420 unique values
0 missing
Eig04_AEA.ri.numeric574 unique values
0 missing
Eig09_EAnumeric713 unique values
0 missing
SM03_AEA.dm.numeric713 unique values
0 missing
CATS2D_06_NLnumeric5 unique values
0 missing
Eig03_AEA.ri.numeric545 unique values
0 missing
PW3numeric126 unique values
0 missing
SM10_EA.ri.numeric1029 unique values
0 missing
SM10_EA.bo.numeric952 unique values
0 missing
nArORnumeric4 unique values
0 missing
Eig03_EAnumeric522 unique values
0 missing
SM11_AEA.bo.numeric522 unique values
0 missing
Eig04_EA.ri.numeric595 unique values
0 missing
Eig08_AEA.ed.numeric742 unique values
0 missing
Eig03_EA.ed.numeric875 unique values
0 missing
SM12_AEA.dm.numeric875 unique values
0 missing
Eig07_AEA.bo.numeric738 unique values
0 missing
CATS2D_04_ANnumeric5 unique values
0 missing
Eig06_AEA.dm.numeric765 unique values
0 missing
Eig05_EA.bo.numeric688 unique values
0 missing
SM15_AEA.ri.numeric688 unique values
0 missing
SaasCnumeric1346 unique values
0 missing
SM13_EA.bo.numeric991 unique values
0 missing
SM09_EA.bo.numeric931 unique values
0 missing
SpMax3_Bh.i.numeric303 unique values
0 missing
Eig07_AEA.ed.numeric722 unique values
0 missing
CATS2D_03_APnumeric6 unique values
0 missing
CATS2D_06_LLnumeric42 unique values
0 missing
Eig03_AEA.ed.numeric576 unique values
0 missing
CATS2D_07_NLnumeric5 unique values
0 missing
CATS2D_07_PLnumeric9 unique values
0 missing
nCb.numeric16 unique values
0 missing
Eta_sh_ynumeric241 unique values
0 missing
CATS2D_06_ALnumeric37 unique values
0 missing
SpMax3_Bh.p.numeric396 unique values
0 missing
Eig01_EA.dm.numeric121 unique values
0 missing
SpMax_EA.dm.numeric121 unique values
0 missing
SM12_EA.dm.numeric423 unique values
0 missing
ZM1Kupnumeric1246 unique values
0 missing
SpMin2_Bh.m.numeric201 unique values
0 missing
SpMax4_Bh.v.numeric498 unique values
0 missing
PW4numeric122 unique values
0 missing
SpMax1_Bh.p.numeric277 unique values
0 missing
SAaccnumeric430 unique values
0 missing
Eta_F_Anumeric700 unique values
0 missing
Ramnumeric39 unique values
0 missing
SM10_AEA.ed.numeric904 unique values
0 missing
Eig09_EA.ed.numeric921 unique values
0 missing
SM04_AEA.ri.numeric921 unique values
0 missing
SM06_EA.dm.numeric474 unique values
0 missing
SpMax3_Bh.v.numeric386 unique values
0 missing
JGI3numeric57 unique values
0 missing
GGI3numeric375 unique values
0 missing
piPC05numeric853 unique values
0 missing
Eig03_EA.ri.numeric549 unique values
0 missing
MATS7pnumeric351 unique values
0 missing
SM10_EA.dm.numeric436 unique values
0 missing
Eig13_AEA.dm.numeric764 unique values
0 missing
ATS6vnumeric924 unique values
0 missing
D.Dtr11numeric237 unique values
0 missing
SM10_EA.ed.numeric941 unique values
0 missing
SM12_EA.bo.numeric981 unique values
0 missing
GGI5numeric618 unique values
0 missing
SM11_AEA.ed.numeric910 unique values
0 missing
SM14_EA.bo.numeric990 unique values
0 missing
SM05_AEA.bo.numeric782 unique values
0 missing
C.028numeric4 unique values
0 missing
Eta_beta_Anumeric362 unique values
0 missing
SM13_AEA.ed.numeric931 unique values
0 missing
SM08_EA.ed.numeric967 unique values
0 missing
SpMin2_Bh.p.numeric195 unique values
0 missing
Eig06_EA.dm.numeric174 unique values
0 missing
SM12_AEA.ed.numeric929 unique values
0 missing
SpMin3_Bh.i.numeric338 unique values
0 missing
Eig05_EA.ri.numeric702 unique values
0 missing
SpMax2_Bh.m.numeric309 unique values
0 missing
GATS3pnumeric376 unique values
0 missing
Eig08_EA.bo.numeric742 unique values
0 missing
IC2numeric843 unique values
0 missing
Eig02_EAnumeric480 unique values
0 missing
SM10_AEA.bo.numeric480 unique values
0 missing
Eig06_EA.ed.numeric947 unique values
0 missing
SM15_AEA.dm.numeric947 unique values
0 missing
SpMax4_Bh.p.numeric495 unique values
0 missing
SM09_EA.ed.numeric926 unique values
0 missing
SaaNnumeric188 unique values
0 missing
ATSC6snumeric1520 unique values
0 missing
CATS2D_08_ANnumeric5 unique values
0 missing
PCRnumeric363 unique values
0 missing
SpMax6_Bh.s.numeric516 unique values
0 missing
Eig08_EA.ed.numeric947 unique values
0 missing
SM03_AEA.ri.numeric947 unique values
0 missing

62 properties

1814
Number of instances (rows) of the dataset.
210
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.
209
Number of numeric attributes.
1
Number of nominal attributes.
5.19
Mean standard deviation of attributes of the numeric type.
Second quartile (Median) of mutual information between the nominal attributes and the target attribute.
Percentage of instances belonging to the most frequent class.
Minimal entropy among attributes.
0.29
Second quartile (Median) of skewness among attributes of the numeric type.
Number of instances belonging to the most frequent class.
-1.84
Minimum kurtosis among attributes of the numeric type.
0
Percentage of binary attributes.
0.52
Second quartile (Median) of standard deviation of attributes of the numeric type.
Maximum entropy among attributes.
-0.02
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
54.46
Maximum kurtosis among attributes of the numeric type.
Minimal mutual information between the nominal attributes and the target attribute.
0
Percentage of missing values.
2.31
Third quartile of kurtosis among attributes of the numeric type.
607.97
Maximum of means among attributes of the numeric type.
The minimal number of distinct values among attributes of the nominal type.
99.52
Percentage of numeric attributes.
8.32
Third quartile of means among attributes of the numeric type.
Maximum mutual information between the nominal attributes and the target attribute.
-2.19
Minimum skewness among attributes of the numeric type.
0.48
Percentage of nominal attributes.
Third quartile of mutual information between the nominal attributes and the target attribute.
The maximum number of distinct values among attributes of the nominal type.
0.01
Minimum standard deviation of attributes of the numeric type.
First quartile of entropy among attributes.
0.84
Third quartile of skewness among attributes of the numeric type.
4.64
Maximum skewness among attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
-0.4
First quartile of kurtosis among attributes of the numeric type.
1.33
Third quartile of standard deviation of attributes of the numeric type.
294.75
Maximum standard deviation of attributes of the numeric type.
Average entropy of the attributes.
Number of instances belonging to the least frequent class.
2.06
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
1.65
Mean kurtosis among attributes of the numeric type.
0
Number of binary attributes.
First quartile of mutual information between the nominal attributes and the target attribute.
12.2
Mean of means among attributes of the numeric type.
-0.52
First quartile of skewness among attributes of the numeric type.
Average mutual information between the nominal attributes and the target attribute.
0.23
First quartile of standard deviation of attributes of the numeric type.
-0.43
Average class difference between consecutive instances.
An estimate of the amount of irrelevant information in the attributes regarding the class. Equals (MeanAttributeEntropy - MeanMutualInformation) divided by MeanMutualInformation.
Second quartile (Median) of entropy among attributes.
Entropy of the target attribute values.
Average number of distinct values among the attributes of the nominal type.
0.8
Second quartile (Median) of kurtosis among attributes of the numeric type.
0.12
Number of attributes divided by the number of instances.
0.3
Mean skewness among attributes of the numeric type.
4.05
Second quartile (Median) of means among attributes of the numeric type.
Number of attributes needed to optimally describe the class (under the assumption of independence among attributes). Equals ClassEntropy divided by MeanMutualInformation.

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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