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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2934

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL2934

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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: CHEMBL2934 (TID: 17095), and it has 39 rows and 347 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.

349 features

pXC50 (target)numeric34 unique values
0 missing
molecule_id (row identifier)nominal39 unique values
0 missing
ATSC1snumeric38 unique values
0 missing
ATS3mnumeric38 unique values
0 missing
ATS3snumeric38 unique values
0 missing
ATS4mnumeric37 unique values
0 missing
ATS4pnumeric39 unique values
0 missing
ATS4vnumeric38 unique values
0 missing
ATS5enumeric39 unique values
0 missing
ATS5inumeric38 unique values
0 missing
ATS5pnumeric38 unique values
0 missing
ATS5snumeric38 unique values
0 missing
ATS5vnumeric39 unique values
0 missing
ATS6enumeric39 unique values
0 missing
ATS6inumeric39 unique values
0 missing
ATS6pnumeric38 unique values
0 missing
ATS6vnumeric38 unique values
0 missing
ATS7enumeric36 unique values
0 missing
ATS7inumeric38 unique values
0 missing
ATS7vnumeric39 unique values
0 missing
ATS8enumeric38 unique values
0 missing
ATS8inumeric38 unique values
0 missing
ATS8mnumeric39 unique values
0 missing
ATS8snumeric39 unique values
0 missing
ATSC2snumeric39 unique values
0 missing
ATSC3snumeric39 unique values
0 missing
ATSC4snumeric39 unique values
0 missing
ATSC5inumeric38 unique values
0 missing
ATSC5pnumeric39 unique values
0 missing
ATSC5snumeric39 unique values
0 missing
ATSC6pnumeric39 unique values
0 missing
ATSC6snumeric39 unique values
0 missing
ATSC6vnumeric39 unique values
0 missing
ATSC7inumeric39 unique values
0 missing
ATSC7mnumeric39 unique values
0 missing
ATSC7pnumeric39 unique values
0 missing
ATSC7vnumeric39 unique values
0 missing
ATSC8enumeric38 unique values
0 missing
ATSC8mnumeric39 unique values
0 missing
ATSC8snumeric39 unique values
0 missing
DBInumeric23 unique values
0 missing
D.Dtr09numeric29 unique values
0 missing
DELSnumeric39 unique values
0 missing
Eig03_AEA.bo.numeric14 unique values
0 missing
Eig03_AEA.dm.numeric24 unique values
0 missing
Eig03_AEA.ed.numeric13 unique values
0 missing
Eig03_AEA.ri.numeric21 unique values
0 missing
Eig03_EAnumeric15 unique values
0 missing
Eig03_EA.ed.numeric13 unique values
0 missing
Eig03_EA.ri.numeric18 unique values
0 missing
Eig04_AEA.ed.numeric11 unique values
0 missing
Eig04_EA.bo.numeric17 unique values
0 missing
Eig04_EA.ed.numeric12 unique values
0 missing
Eig09_AEA.ed.numeric26 unique values
0 missing
Eig10_AEA.ed.numeric25 unique values
0 missing
Eig10_EAnumeric27 unique values
0 missing
Eig11_AEA.dm.numeric18 unique values
0 missing
Eig11_AEA.ed.numeric27 unique values
0 missing
Eig12_AEA.ed.numeric26 unique values
0 missing
Eta_Bnumeric17 unique values
0 missing
GATS1enumeric30 unique values
0 missing
GGI1numeric12 unique values
0 missing
GGI2numeric12 unique values
0 missing
GGI3numeric16 unique values
0 missing
GGI4numeric25 unique values
0 missing
GGI5numeric25 unique values
0 missing
GGI6numeric28 unique values
0 missing
GGI7numeric28 unique values
0 missing
GGI8numeric28 unique values
0 missing
GGI9numeric30 unique values
0 missing
MATS5pnumeric37 unique values
0 missing
MAXDNnumeric37 unique values
0 missing
MAXDPnumeric38 unique values
0 missing
MPC04numeric28 unique values
0 missing
MPC05numeric27 unique values
0 missing
MPC06numeric29 unique values
0 missing
MPC07numeric28 unique values
0 missing
MPC08numeric29 unique values
0 missing
MWC04numeric31 unique values
0 missing
MWC05numeric31 unique values
0 missing
MWC06numeric32 unique values
0 missing
MWC07numeric32 unique values
0 missing
MWC08numeric31 unique values
0 missing
MWC09numeric32 unique values
0 missing
MWC10numeric30 unique values
0 missing
NdOnumeric2 unique values
0 missing
O.058numeric2 unique values
0 missing
piPC04numeric28 unique values
0 missing
piPC05numeric30 unique values
0 missing
piPC06numeric31 unique values
0 missing
piPC07numeric29 unique values
0 missing
piPC08numeric30 unique values
0 missing
Polnumeric24 unique values
0 missing
P_VSA_m_3numeric9 unique values
0 missing
RDSQnumeric32 unique values
0 missing
SdOnumeric39 unique values
0 missing
SM02_AEA.ed.numeric32 unique values
0 missing
SM02_EA.ed.numeric31 unique values
0 missing
SM03_AEA.ed.numeric32 unique values
0 missing
SM03_EAnumeric11 unique values
0 missing
SM03_EA.bo.numeric15 unique values
0 missing
SM03_EA.ed.numeric17 unique values
0 missing
SM03_EA.ri.numeric26 unique values
0 missing
SM04_AEA.bo.numeric32 unique values
0 missing
SM04_AEA.dm.numeric27 unique values
0 missing
SM04_AEA.ed.numeric31 unique values
0 missing
SM04_EAnumeric30 unique values
0 missing
SM04_EA.ed.numeric29 unique values
0 missing
SM04_EA.ri.numeric39 unique values
0 missing
SM05_AEA.bo.numeric32 unique values
0 missing
SM05_AEA.ed.numeric32 unique values
0 missing
SM05_EAnumeric18 unique values
0 missing
SM05_EA.bo.numeric19 unique values
0 missing
SM05_EA.ed.numeric20 unique values
0 missing
SM05_EA.ri.numeric29 unique values
0 missing
SM06_AEA.bo.numeric32 unique values
0 missing
SM06_AEA.ed.numeric32 unique values
0 missing
SM06_EAnumeric32 unique values
0 missing
SM06_EA.bo.numeric32 unique values
0 missing
SM06_EA.ed.numeric22 unique values
0 missing
SM06_EA.ri.numeric38 unique values
0 missing
SM07_AEA.bo.numeric32 unique values
0 missing
SM07_AEA.ed.numeric31 unique values
0 missing
SM07_EAnumeric20 unique values
0 missing
SM07_EA.ed.numeric20 unique values
0 missing
SM07_EA.ri.numeric30 unique values
0 missing
SM08_AEA.bo.numeric32 unique values
0 missing
SM08_AEA.ed.numeric27 unique values
0 missing
SM08_EAnumeric32 unique values
0 missing
SM08_EA.ed.numeric19 unique values
0 missing
SM08_EA.ri.numeric38 unique values
0 missing
SM09_AEA.ed.numeric26 unique values
0 missing
SM09_EAnumeric23 unique values
0 missing
SM09_EA.ed.numeric17 unique values
0 missing
SM09_EA.ri.numeric30 unique values
0 missing
SM10_AEA.ed.numeric21 unique values
0 missing
SM10_EAnumeric24 unique values
0 missing
SM10_EA.ed.numeric15 unique values
0 missing
SM10_EA.ri.numeric33 unique values
0 missing
SM11_AEA.bo.numeric15 unique values
0 missing
SM11_AEA.ed.numeric20 unique values
0 missing
SM11_EAnumeric23 unique values
0 missing
SM11_EA.ed.numeric14 unique values
0 missing
SM11_EA.ri.numeric26 unique values
0 missing
SM12_AEA.dm.numeric13 unique values
0 missing
SM12_AEA.ed.numeric21 unique values
0 missing
SM12_EAnumeric26 unique values
0 missing
SM12_EA.ed.numeric14 unique values
0 missing
SM12_EA.ri.numeric29 unique values
0 missing
SM13_AEA.dm.numeric12 unique values
0 missing
SM13_AEA.ed.numeric20 unique values
0 missing
SM13_EAnumeric23 unique values
0 missing
SM13_EA.ed.numeric12 unique values
0 missing
SM13_EA.ri.numeric28 unique values
0 missing
SM14_AEA.ed.numeric19 unique values
0 missing
SM14_AEA.ri.numeric17 unique values
0 missing
SM14_EAnumeric23 unique values
0 missing
SM14_EA.ed.numeric14 unique values
0 missing
SM14_EA.ri.numeric28 unique values
0 missing
SM15_AEA.ed.numeric17 unique values
0 missing
SM15_EAnumeric22 unique values
0 missing
SM15_EA.ed.numeric13 unique values
0 missing
SM15_EA.ri.numeric26 unique values
0 missing
SpDiam_AEA.bo.numeric18 unique values
0 missing
SPInumeric32 unique values
0 missing
SpMax1_Bh.e.numeric19 unique values
0 missing
SpMax1_Bh.p.numeric20 unique values
0 missing
SpMax1_Bh.v.numeric17 unique values
0 missing
SpMax2_Bh.s.numeric14 unique values
0 missing
SpMax3_Bh.s.numeric18 unique values
0 missing
SpMax5_Bh.s.numeric10 unique values
0 missing
SpMax7_Bh.e.numeric38 unique values
0 missing
SpMax7_Bh.i.numeric39 unique values
0 missing
SpMax7_Bh.s.numeric27 unique values
0 missing
SpMax8_Bh.e.numeric30 unique values
0 missing
SpMax8_Bh.s.numeric24 unique values
0 missing
SpMin2_Bh.e.numeric20 unique values
0 missing
SpMin2_Bh.i.numeric20 unique values
0 missing
SpMin7_Bh.p.numeric35 unique values
0 missing
SRW08numeric32 unique values
0 missing
SRW10numeric32 unique values
0 missing
SssssCnumeric27 unique values
0 missing
TIEnumeric39 unique values
0 missing
TWCnumeric30 unique values
0 missing
X4solnumeric33 unique values
0 missing
ATS3enumeric36 unique values
0 missing
ATS3pnumeric35 unique values
0 missing
ATS3vnumeric37 unique values
0 missing
ATS4enumeric39 unique values
0 missing
ATS4inumeric38 unique values
0 missing
ATSC4inumeric39 unique values
0 missing
ATSC4vnumeric39 unique values
0 missing
ATSC5vnumeric39 unique values
0 missing
BBInumeric25 unique values
0 missing
C.004numeric3 unique values
0 missing
CATS2D_03_LLnumeric13 unique values
0 missing
CATS2D_04_LLnumeric10 unique values
0 missing
Chi0_EA.dm.numeric18 unique values
0 missing
Eig01_AEA.bo.numeric6 unique values
0 missing
Eig01_AEA.ed.numeric3 unique values
0 missing
Eig01_AEA.ri.numeric4 unique values
0 missing
Eig01_EAnumeric4 unique values
0 missing
Eig01_EA.ed.numeric5 unique values
0 missing
Eig01_EA.ri.numeric5 unique values
0 missing
Eig04_AEA.bo.numeric15 unique values
0 missing
Eig04_AEA.ri.numeric22 unique values
0 missing
Eig04_EA.ri.numeric27 unique values
0 missing
Eig05_AEA.ed.numeric17 unique values
0 missing
Eig06_AEA.ed.numeric24 unique values
0 missing
Eig07_AEA.bo.numeric20 unique values
0 missing
Eig07_AEA.ed.numeric22 unique values
0 missing
Eig07_EA.bo.numeric19 unique values
0 missing
Eig10_AEA.ri.numeric33 unique values
0 missing
Eig10_EA.ri.numeric32 unique values
0 missing
Eig11_EA.ed.numeric21 unique values
0 missing
GATS1snumeric32 unique values
0 missing
GATS2snumeric36 unique values
0 missing
JGI2numeric23 unique values
0 missing
JGI3numeric20 unique values
0 missing
JGI7numeric14 unique values
0 missing
JGTnumeric31 unique values
0 missing
MATS1snumeric35 unique values
0 missing
MPC02numeric25 unique values
0 missing
MPC03numeric25 unique values
0 missing
MPC09numeric26 unique values
0 missing
MPC10numeric26 unique values
0 missing
MWC03numeric30 unique values
0 missing
nCqnumeric3 unique values
0 missing
nCrqnumeric2 unique values
0 missing
nDBnumeric2 unique values
0 missing
nR09numeric3 unique values
0 missing
NssssCnumeric4 unique values
0 missing
piIDnumeric27 unique values
0 missing
P_VSA_e_5numeric8 unique values
0 missing
Qindexnumeric13 unique values
0 missing
Ramnumeric9 unique values
0 missing
Rbridnumeric3 unique values
0 missing
SAaccnumeric17 unique values
0 missing
SM02_EAnumeric25 unique values
0 missing
SM02_EA.ri.numeric37 unique values
0 missing
SM03_AEA.bo.numeric32 unique values
0 missing
SM03_EA.dm.numeric7 unique values
0 missing
SM05_EA.dm.numeric7 unique values
0 missing
SM06_AEA.ri.numeric21 unique values
0 missing
SM07_EA.bo.numeric20 unique values
0 missing
SM07_EA.dm.numeric7 unique values
0 missing
SM08_EA.bo.numeric25 unique values
0 missing
SM09_AEA.bo.numeric4 unique values
0 missing
SM09_EA.bo.numeric21 unique values
0 missing
SM09_EA.dm.numeric6 unique values
0 missing
SM10_AEA.dm.numeric5 unique values
0 missing
SM10_EA.bo.numeric23 unique values
0 missing
SM11_EA.bo.numeric23 unique values
0 missing
SM11_EA.dm.numeric6 unique values
0 missing
SM12_EA.bo.numeric22 unique values
0 missing
SM13_EA.bo.numeric22 unique values
0 missing
SM13_EA.dm.numeric6 unique values
0 missing
SM14_EA.bo.numeric21 unique values
0 missing
SM15_EA.bo.numeric19 unique values
0 missing
SM15_EA.dm.numeric6 unique values
0 missing
SpAD_AEA.ed.numeric32 unique values
0 missing
SpAD_EA.ed.numeric32 unique values
0 missing
SpDiam_AEA.ed.numeric10 unique values
0 missing
SpDiam_AEA.ri.numeric25 unique values
0 missing
SpDiam_EAnumeric5 unique values
0 missing
SpDiam_EA.ed.numeric9 unique values
0 missing
SpDiam_EA.ri.numeric7 unique values
0 missing
SpMAD_AEA.ed.numeric31 unique values
0 missing
SpMAD_EA.ri.numeric31 unique values
0 missing
SpMax1_Bh.i.numeric20 unique values
0 missing
SpMax_AEA.bo.numeric6 unique values
0 missing
SpMax_AEA.ed.numeric3 unique values
0 missing
SpMax_AEA.ri.numeric4 unique values
0 missing
SpMax_EAnumeric4 unique values
0 missing
SpMax_EA.ed.numeric5 unique values
0 missing
SpMax_EA.ri.numeric5 unique values
0 missing
SpMin1_Bh.s.numeric15 unique values
0 missing
SpMin2_Bh.m.numeric8 unique values
0 missing
SpMin2_Bh.v.numeric17 unique values
0 missing
SpMin6_Bh.m.numeric20 unique values
0 missing
SpMin6_Bh.p.numeric20 unique values
0 missing
SRW06numeric31 unique values
0 missing
SRW07numeric5 unique values
0 missing
SRW09numeric7 unique values
0 missing
TPCnumeric27 unique values
0 missing
Wapnumeric32 unique values
0 missing
X3numeric32 unique values
0 missing
X3Anumeric20 unique values
0 missing
X4numeric31 unique values
0 missing
X4Anumeric20 unique values
0 missing
X5numeric31 unique values
0 missing
X5Anumeric19 unique values
0 missing
ZM2numeric30 unique values
0 missing
Eta_alpha_Anumeric21 unique values
0 missing
Eta_B_Anumeric17 unique values
0 missing
BLInumeric38 unique values
0 missing
C.025numeric5 unique values
0 missing
C.040numeric3 unique values
0 missing
CATS2D_01_LLnumeric17 unique values
0 missing
CATS2D_02_LLnumeric12 unique values
0 missing
CATS2D_05_LLnumeric14 unique values
0 missing
Chi1_EA.dm.numeric20 unique values
0 missing
Eig01_EA.bo.numeric8 unique values
0 missing
Eig03_EA.dm.numeric7 unique values
0 missing
Eig05_EA.ed.numeric18 unique values
0 missing
GATS2inumeric36 unique values
0 missing
GATS3snumeric39 unique values
0 missing
GATS4snumeric38 unique values
0 missing
GATS5snumeric38 unique values
0 missing
MATS2inumeric35 unique values
0 missing
MATS4enumeric32 unique values
0 missing
MATS5inumeric35 unique values
0 missing
nCb.numeric7 unique values
0 missing
nCIRnumeric5 unique values
0 missing
NdssCnumeric3 unique values
0 missing
PW2numeric28 unique values
0 missing
PW5numeric18 unique values
0 missing
RBFnumeric31 unique values
0 missing
SM11_AEA.ri.numeric8 unique values
0 missing
SM14_AEA.dm.numeric18 unique values
0 missing
SpDiam_EA.bo.numeric9 unique values
0 missing
SpMAD_AEA.bo.numeric30 unique values
0 missing
SpMAD_AEA.ri.numeric30 unique values
0 missing
SpMAD_EAnumeric30 unique values
0 missing
SpMAD_EA.ed.numeric31 unique values
0 missing
SpMax1_Bh.s.numeric4 unique values
0 missing
SpMax_EA.bo.numeric8 unique values
0 missing
SpMin2_Bh.p.numeric16 unique values
0 missing
X1Avnumeric35 unique values
0 missing
X2Avnumeric36 unique values
0 missing
X3Avnumeric32 unique values
0 missing
X4Avnumeric21 unique values
0 missing
X5Avnumeric22 unique values
0 missing
ATS6snumeric39 unique values
0 missing
ATS7pnumeric37 unique values
0 missing
ATS8vnumeric38 unique values
0 missing
ATSC4pnumeric39 unique values
0 missing
Eig02_AEA.ed.numeric15 unique values
0 missing
Eig02_AEA.ri.numeric20 unique values
0 missing
Eig02_EAnumeric17 unique values
0 missing
Eig02_EA.ed.numeric15 unique values
0 missing
Eig02_EA.ri.numeric21 unique values
0 missing
Eig11_EAnumeric21 unique values
0 missing
GATS5vnumeric37 unique values
0 missing
MATS5vnumeric38 unique values
0 missing
SdsssPnumeric37 unique values
0 missing
SM05_AEA.dm.numeric21 unique values
0 missing
SM10_AEA.bo.numeric17 unique values
0 missing
SM11_AEA.dm.numeric15 unique values
0 missing

62 properties

39
Number of instances (rows) of the dataset.
349
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.
348
Number of numeric attributes.
1
Number of nominal attributes.
First quartile of mutual information between the nominal attributes and the target attribute.
0
Percentage of binary attributes.
0
Percentage of instances having missing values.
0
Percentage of missing values.
99.71
Percentage of numeric attributes.
0.29
Percentage of nominal attributes.
First quartile of entropy among attributes.
-1.31
First quartile of kurtosis among attributes of the numeric type.
3.02
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
-1.02
First quartile of skewness among attributes of the numeric type.
0.29
First quartile of standard deviation of attributes of the numeric type.
Second quartile (Median) of entropy among attributes.
-0.54
Second quartile (Median) of kurtosis among attributes of the numeric type.
5.5
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.
-0.76
Second quartile (Median) of skewness among attributes of the numeric type.
0.49
Second quartile (Median) of standard deviation of attributes of the numeric type.
Third quartile of entropy among attributes.
0.68
Third quartile of kurtosis among attributes of the numeric type.
12.34
Third quartile of means among attributes of the numeric type.
Third quartile of mutual information between the nominal attributes and the target attribute.
-0.38
Third quartile of skewness among attributes of the numeric type.
1.18
Third quartile of standard deviation of attributes of the numeric type.
-0.17
Average class difference between consecutive instances.
87.15
Mean of means among attributes of the numeric type.
Entropy of the target attribute values.
8.95
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.
Percentage of instances belonging to the most frequent class.
Number of instances belonging to the most frequent class.
Maximum entropy among attributes.
9.09
Maximum kurtosis among attributes of the numeric type.
25646.36
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.
2.94
Maximum skewness among attributes of the numeric type.
17151.67
Maximum standard deviation of attributes of the numeric type.
Average entropy of the attributes.
0.21
Mean kurtosis among attributes of the numeric type.
0
Number of binary attributes.
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.
-0.74
Mean skewness among attributes of the numeric type.
52.89
Mean standard deviation of attributes of the numeric type.
Minimal entropy among attributes.
-1.96
Minimum kurtosis among attributes of the numeric type.
-2.97
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.
-3.23
Minimum skewness among attributes of the numeric type.
0
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.

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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