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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075149

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL1075149

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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: CHEMBL1075149 (TID: 103088), and it has 13 rows and 362 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.

364 features

pXC50 (target)numeric11 unique values
0 missing
molecule_id (row identifier)nominal13 unique values
0 missing
AECCnumeric10 unique values
0 missing
AMRnumeric13 unique values
0 missing
ARRnumeric8 unique values
0 missing
ATS1mnumeric13 unique values
0 missing
ATS1pnumeric13 unique values
0 missing
ATS1vnumeric13 unique values
0 missing
BIC1numeric13 unique values
0 missing
BIC2numeric12 unique values
0 missing
BIC4numeric13 unique values
0 missing
BLTA96numeric11 unique values
0 missing
BLTD48numeric12 unique values
0 missing
BLTF96numeric11 unique values
0 missing
C.001numeric3 unique values
0 missing
C.008numeric2 unique values
0 missing
C.024numeric7 unique values
0 missing
C.026numeric4 unique values
0 missing
C.027numeric2 unique values
0 missing
C.029numeric2 unique values
0 missing
C.039numeric2 unique values
0 missing
CATS2D_00_DDnumeric2 unique values
0 missing
CATS2D_00_DPnumeric2 unique values
0 missing
CATS2D_00_PPnumeric2 unique values
0 missing
CATS2D_01_DAnumeric2 unique values
0 missing
CATS2D_02_DNnumeric2 unique values
0 missing
CATS2D_02_PNnumeric2 unique values
0 missing
CATS2D_03_APnumeric3 unique values
0 missing
CATS2D_03_DAnumeric3 unique values
0 missing
CATS2D_03_DDnumeric2 unique values
0 missing
CATS2D_03_DPnumeric2 unique values
0 missing
CATS2D_04_ALnumeric6 unique values
0 missing
CATS2D_05_ALnumeric7 unique values
0 missing
CATS2D_05_DAnumeric4 unique values
0 missing
CATS2D_06_LLnumeric6 unique values
0 missing
CATS2D_07_LLnumeric7 unique values
0 missing
CENTnumeric10 unique values
0 missing
Chi0_AEA.bo.numeric10 unique values
0 missing
Chi0_AEA.dm.numeric10 unique values
0 missing
Chi0_AEA.ed.numeric10 unique values
0 missing
Chi0_AEA.ri.numeric10 unique values
0 missing
Chi0_EAnumeric10 unique values
0 missing
Chi0_EA.bo.numeric11 unique values
0 missing
Chi0_EA.ed.numeric10 unique values
0 missing
Chi0_EA.ri.numeric12 unique values
0 missing
Chi1_AEA.bo.numeric10 unique values
0 missing
Chi1_AEA.dm.numeric10 unique values
0 missing
Chi1_AEA.ed.numeric10 unique values
0 missing
Chi1_AEA.ri.numeric10 unique values
0 missing
Chi1_EAnumeric10 unique values
0 missing
Chi1_EA.ed.numeric10 unique values
0 missing
CIC3numeric12 unique values
0 missing
CIC4numeric12 unique values
0 missing
CIDnumeric10 unique values
0 missing
CSInumeric10 unique values
0 missing
D.Dtr06numeric8 unique values
0 missing
DECCnumeric10 unique values
0 missing
ECCnumeric10 unique values
0 missing
Eig01_AEA.bo.numeric9 unique values
0 missing
Eig01_AEA.ed.numeric9 unique values
0 missing
Eig01_AEA.ri.numeric10 unique values
0 missing
Eig01_EAnumeric8 unique values
0 missing
Eig01_EA.bo.numeric8 unique values
0 missing
Eig01_EA.dm.numeric8 unique values
0 missing
Eig01_EA.ed.numeric9 unique values
0 missing
Eig02_EA.dm.numeric5 unique values
0 missing
Eig03_EA.bo.numeric11 unique values
0 missing
Eig04_AEA.bo.numeric11 unique values
0 missing
Eig04_EA.bo.numeric11 unique values
0 missing
Eig05_AEA.bo.numeric11 unique values
0 missing
Eig05_EA.bo.numeric11 unique values
0 missing
Eig07_AEA.bo.numeric11 unique values
0 missing
Eig08_AEA.bo.numeric10 unique values
0 missing
Eig08_EA.bo.numeric11 unique values
0 missing
Eig10_AEA.bo.numeric11 unique values
0 missing
Eig10_AEA.ri.numeric10 unique values
0 missing
Eig10_EAnumeric8 unique values
0 missing
Eig10_EA.bo.numeric8 unique values
0 missing
Eig10_EA.ri.numeric10 unique values
0 missing
Eig11_AEA.bo.numeric8 unique values
0 missing
Eig11_AEA.dm.numeric7 unique values
0 missing
Eig11_AEA.ri.numeric8 unique values
0 missing
Eig11_EAnumeric7 unique values
0 missing
Eig11_EA.bo.numeric7 unique values
0 missing
Eig11_EA.ed.numeric8 unique values
0 missing
Eig11_EA.ri.numeric8 unique values
0 missing
Eig12_AEA.bo.numeric8 unique values
0 missing
Eig12_AEA.dm.numeric11 unique values
0 missing
Eig12_AEA.ed.numeric7 unique values
0 missing
Eig12_AEA.ri.numeric9 unique values
0 missing
Eig12_EAnumeric9 unique values
0 missing
Eig12_EA.bo.numeric10 unique values
0 missing
Eig12_EA.ed.numeric9 unique values
0 missing
Eig12_EA.ri.numeric9 unique values
0 missing
Eig13_AEA.bo.numeric10 unique values
0 missing
Eig13_AEA.ed.numeric8 unique values
0 missing
Eig13_AEA.ri.numeric9 unique values
0 missing
Eig14_AEA.bo.numeric9 unique values
0 missing
Eig14_AEA.ed.numeric8 unique values
0 missing
Eig14_AEA.ri.numeric8 unique values
0 missing
Eig15_AEA.bo.numeric6 unique values
0 missing
Eig15_AEA.ed.numeric7 unique values
0 missing
Eta_alphanumeric12 unique values
0 missing
Eta_betanumeric13 unique values
0 missing
Eta_beta_Anumeric13 unique values
0 missing
Eta_betaPnumeric9 unique values
0 missing
Eta_betaP_Anumeric12 unique values
0 missing
Eta_Fnumeric13 unique values
0 missing
Eta_F_Anumeric13 unique values
0 missing
Eta_FLnumeric13 unique values
0 missing
Eta_FL_Anumeric13 unique values
0 missing
Eta_L_Anumeric13 unique values
0 missing
GATS1enumeric12 unique values
0 missing
GATS1mnumeric13 unique values
0 missing
GATS2vnumeric13 unique values
0 missing
GATS5enumeric13 unique values
0 missing
GATS5snumeric13 unique values
0 missing
GATS5vnumeric13 unique values
0 missing
GATS6mnumeric12 unique values
0 missing
GATS7vnumeric13 unique values
0 missing
GATS8inumeric9 unique values
0 missing
GATS8pnumeric11 unique values
0 missing
GATS8vnumeric10 unique values
0 missing
GGI3numeric10 unique values
0 missing
GMTInumeric10 unique values
0 missing
H.047numeric8 unique values
0 missing
H.049numeric2 unique values
0 missing
H.050numeric3 unique values
0 missing
H.051numeric3 unique values
0 missing
HVcpxnumeric9 unique values
0 missing
Hynumeric12 unique values
0 missing
IC1numeric12 unique values
0 missing
ICRnumeric10 unique values
0 missing
IDEnumeric10 unique values
0 missing
IDETnumeric10 unique values
0 missing
IDMTnumeric10 unique values
0 missing
IVDMnumeric10 unique values
0 missing
JGI8numeric5 unique values
0 missing
LOCnumeric10 unique values
0 missing
LPRSnumeric10 unique values
0 missing
MATS1enumeric12 unique values
0 missing
MATS2mnumeric13 unique values
0 missing
MATS2vnumeric13 unique values
0 missing
MATS5mnumeric13 unique values
0 missing
MATS5vnumeric13 unique values
0 missing
MATS6inumeric13 unique values
0 missing
MATS7mnumeric12 unique values
0 missing
MATS8inumeric13 unique values
0 missing
MATS8pnumeric13 unique values
0 missing
MAXDPnumeric13 unique values
0 missing
MCDnumeric9 unique values
0 missing
MDDDnumeric10 unique values
0 missing
Minumeric13 unique values
0 missing
MLOGPnumeric12 unique values
0 missing
Mpnumeric13 unique values
0 missing
MPC01numeric9 unique values
0 missing
MSDnumeric10 unique values
0 missing
Mvnumeric12 unique values
0 missing
MWC01numeric9 unique values
0 missing
N.066numeric2 unique values
0 missing
N.070numeric2 unique values
0 missing
N.074numeric2 unique values
0 missing
NaaCHnumeric7 unique values
0 missing
NaasCnumeric6 unique values
0 missing
nABnumeric5 unique values
0 missing
nBMnumeric7 unique values
0 missing
nBOnumeric9 unique values
0 missing
nCarnumeric5 unique values
0 missing
nCb.numeric5 unique values
0 missing
nC.N.N.numeric2 unique values
0 missing
nCpnumeric4 unique values
0 missing
nCsnumeric4 unique values
0 missing
nCsp2numeric7 unique values
0 missing
nPyridinesnumeric2 unique values
0 missing
nR06numeric4 unique values
0 missing
nRCOOHnumeric2 unique values
0 missing
nRNH2numeric2 unique values
0 missing
NRSnumeric4 unique values
0 missing
NsCH3numeric3 unique values
0 missing
NsNH2numeric2 unique values
0 missing
nSO2Nnumeric2 unique values
0 missing
NsssCHnumeric2 unique values
0 missing
ON1numeric10 unique values
0 missing
PCDnumeric11 unique values
0 missing
PCRnumeric11 unique values
0 missing
PDInumeric13 unique values
0 missing
piIDnumeric11 unique values
0 missing
piPC01numeric10 unique values
0 missing
piPC02numeric11 unique values
0 missing
piPC03numeric11 unique values
0 missing
piPC04numeric11 unique values
0 missing
piPC05numeric11 unique values
0 missing
piPC07numeric10 unique values
0 missing
piPC10numeric8 unique values
0 missing
Psi_i_0numeric13 unique values
0 missing
Psi_i_1numeric13 unique values
0 missing
P_VSA_e_2numeric13 unique values
0 missing
P_VSA_i_2numeric13 unique values
0 missing
P_VSA_LogP_1numeric4 unique values
0 missing
P_VSA_LogP_2numeric7 unique values
0 missing
P_VSA_LogP_3numeric10 unique values
0 missing
P_VSA_LogP_4numeric9 unique values
0 missing
P_VSA_LogP_8numeric3 unique values
0 missing
P_VSA_m_2numeric13 unique values
0 missing
P_VSA_MR_5numeric10 unique values
0 missing
P_VSA_MR_6numeric10 unique values
0 missing
P_VSA_MR_7numeric9 unique values
0 missing
P_VSA_p_3numeric13 unique values
0 missing
P_VSA_s_1numeric4 unique values
0 missing
P_VSA_s_4numeric10 unique values
0 missing
P_VSA_v_3numeric13 unique values
0 missing
RDCHInumeric10 unique values
0 missing
Rperimnumeric6 unique values
0 missing
S0Knumeric10 unique values
0 missing
S2Knumeric13 unique values
0 missing
SaaCHnumeric10 unique values
0 missing
SCBOnumeric10 unique values
0 missing
SdOnumeric13 unique values
0 missing
SIC3numeric12 unique values
0 missing
SIC4numeric11 unique values
0 missing
SM02_AEA.bo.numeric10 unique values
0 missing
SM02_EA.bo.numeric11 unique values
0 missing
SM02_EA.dm.numeric9 unique values
0 missing
SM03_AEA.bo.numeric11 unique values
0 missing
SM03_EA.dm.numeric6 unique values
0 missing
SM04_AEA.bo.numeric11 unique values
0 missing
SM04_AEA.dm.numeric8 unique values
0 missing
SM04_EA.bo.numeric11 unique values
0 missing
SM04_EA.dm.numeric9 unique values
0 missing
SM05_AEA.bo.numeric11 unique values
0 missing
SM05_AEA.dm.numeric7 unique values
0 missing
SM05_EA.bo.numeric11 unique values
0 missing
SM05_EA.dm.numeric6 unique values
0 missing
SM06_AEA.bo.numeric11 unique values
0 missing
SM06_AEA.dm.numeric9 unique values
0 missing
SM06_AEA.ri.numeric8 unique values
0 missing
SM06_EA.bo.numeric11 unique values
0 missing
SM06_EA.dm.numeric9 unique values
0 missing
SM07_AEA.bo.numeric11 unique values
0 missing
SM07_AEA.ri.numeric9 unique values
0 missing
SM07_EA.bo.numeric11 unique values
0 missing
SM07_EA.dm.numeric6 unique values
0 missing
SM07_EA.ed.numeric10 unique values
0 missing
SM08_AEA.bo.numeric11 unique values
0 missing
SM08_EA.bo.numeric11 unique values
0 missing
SM08_EA.dm.numeric9 unique values
0 missing
SM08_EA.ed.numeric10 unique values
0 missing
SM09_AEA.bo.numeric8 unique values
0 missing
SM09_EA.bo.numeric11 unique values
0 missing
SM09_EA.dm.numeric6 unique values
0 missing
SM09_EA.ed.numeric10 unique values
0 missing
SM10_AEA.dm.numeric9 unique values
0 missing
SM10_EA.bo.numeric11 unique values
0 missing
SM10_EA.dm.numeric9 unique values
0 missing
SM10_EA.ed.numeric10 unique values
0 missing
SM11_AEA.ri.numeric8 unique values
0 missing
SM11_EA.bo.numeric11 unique values
0 missing
SM11_EA.dm.numeric6 unique values
0 missing
SM11_EA.ed.numeric10 unique values
0 missing
SM12_AEA.ed.numeric10 unique values
0 missing
SM12_EA.bo.numeric11 unique values
0 missing
SM12_EA.dm.numeric9 unique values
0 missing
SM12_EA.ed.numeric10 unique values
0 missing
SM13_AEA.ed.numeric10 unique values
0 missing
SM13_AEA.ri.numeric11 unique values
0 missing
SM13_EA.bo.numeric11 unique values
0 missing
SM13_EA.dm.numeric6 unique values
0 missing
SM13_EA.ed.numeric10 unique values
0 missing
SM14_AEA.ed.numeric10 unique values
0 missing
SM14_AEA.ri.numeric11 unique values
0 missing
SM14_EA.bo.numeric11 unique values
0 missing
SM14_EA.dm.numeric9 unique values
0 missing
SM14_EA.ed.numeric10 unique values
0 missing
SM15_AEA.ed.numeric10 unique values
0 missing
SM15_AEA.ri.numeric11 unique values
0 missing
SM15_EAnumeric10 unique values
0 missing
SM15_EA.bo.numeric11 unique values
0 missing
SM15_EA.dm.numeric6 unique values
0 missing
SM15_EA.ed.numeric10 unique values
0 missing
SMTInumeric10 unique values
0 missing
SNarnumeric10 unique values
0 missing
Spnumeric13 unique values
0 missing
SpAD_AEA.dm.numeric13 unique values
0 missing
SpAD_EA.bo.numeric11 unique values
0 missing
SpAD_EA.dm.numeric9 unique values
0 missing
SpAD_EA.ri.numeric12 unique values
0 missing
SpDiam_AEA.bo.numeric9 unique values
0 missing
SpDiam_AEA.dm.numeric9 unique values
0 missing
SpDiam_AEA.ed.numeric9 unique values
0 missing
SpDiam_AEA.ri.numeric11 unique values
0 missing
SpDiam_EAnumeric8 unique values
0 missing
SpDiam_EA.bo.numeric8 unique values
0 missing
SpDiam_EA.dm.numeric8 unique values
0 missing
SpDiam_EA.ed.numeric9 unique values
0 missing
SpMAD_AEA.ri.numeric11 unique values
0 missing
SpMAD_EAnumeric9 unique values
0 missing
SpMAD_EA.dm.numeric11 unique values
0 missing
SpMax1_Bh.m.numeric9 unique values
0 missing
SpMax1_Bh.p.numeric12 unique values
0 missing
SpMax1_Bh.s.numeric8 unique values
0 missing
SpMax2_Bh.p.numeric12 unique values
0 missing
SpMax2_Bh.s.numeric6 unique values
0 missing
SpMax2_Bh.v.numeric13 unique values
0 missing
SpMax3_Bh.e.numeric12 unique values
0 missing
SpMax3_Bh.i.numeric12 unique values
0 missing
SpMax3_Bh.m.numeric12 unique values
0 missing
SpMax3_Bh.p.numeric12 unique values
0 missing
SpMax3_Bh.v.numeric13 unique values
0 missing
SpMax4_Bh.e.numeric13 unique values
0 missing
SpMax4_Bh.i.numeric12 unique values
0 missing
SpMax4_Bh.m.numeric12 unique values
0 missing
SpMax4_Bh.v.numeric13 unique values
0 missing
SpMax5_Bh.e.numeric12 unique values
0 missing
SpMax5_Bh.m.numeric12 unique values
0 missing
SpMax8_Bh.p.numeric12 unique values
0 missing
SpMax8_Bh.v.numeric9 unique values
0 missing
SpMax_AEA.bo.numeric9 unique values
0 missing
SpMaxA_EA.dm.numeric11 unique values
0 missing
SpMax_AEA.ed.numeric9 unique values
0 missing
SpMax_AEA.ri.numeric10 unique values
0 missing
SpMaxA_EA.ri.numeric11 unique values
0 missing
SpMax_EAnumeric8 unique values
0 missing
SpMax_EA.bo.numeric8 unique values
0 missing
SpMax_EA.dm.numeric8 unique values
0 missing
SpMax_EA.ed.numeric9 unique values
0 missing
SpMin2_Bh.p.numeric13 unique values
0 missing
SpMin3_Bh.i.numeric11 unique values
0 missing
SpMin3_Bh.p.numeric12 unique values
0 missing
SpMin4_Bh.i.numeric12 unique values
0 missing
SpMin8_Bh.e.numeric7 unique values
0 missing
SpMin8_Bh.i.numeric8 unique values
0 missing
SRW02numeric9 unique values
0 missing
SsCH3numeric4 unique values
0 missing
SsNH2numeric7 unique values
0 missing
SssNHnumeric8 unique values
0 missing
SsssCHnumeric7 unique values
0 missing
Svnumeric13 unique values
0 missing
TRSnumeric6 unique values
0 missing
Ucnumeric7 unique values
0 missing
Uinumeric8 unique values
0 missing
UNIPnumeric10 unique values
0 missing
VARnumeric10 unique values
0 missing
Vindexnumeric9 unique values
0 missing
VvdwMGnumeric13 unique values
0 missing
VvdwZAZnumeric13 unique values
0 missing
Vxnumeric13 unique values
0 missing
X0solnumeric10 unique values
0 missing
X0vnumeric13 unique values
0 missing
X1numeric10 unique values
0 missing
X1solnumeric10 unique values
0 missing
X1vnumeric13 unique values
0 missing
X2solnumeric10 unique values
0 missing
X2vnumeric13 unique values
0 missing
X3solnumeric10 unique values
0 missing
X3vnumeric13 unique values
0 missing
X4numeric10 unique values
0 missing
X4solnumeric10 unique values
0 missing
X4vnumeric13 unique values
0 missing
X5solnumeric10 unique values
0 missing
X5vnumeric13 unique values
0 missing
Xindexnumeric9 unique values
0 missing
XMODnumeric12 unique values
0 missing
Xtnumeric10 unique values
0 missing
Xunumeric10 unique values
0 missing

62 properties

13
Number of instances (rows) of the dataset.
364
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.
363
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.
99.73
Percentage of numeric attributes.
0.27
Percentage of nominal attributes.
First quartile of entropy among attributes.
-1.7
First quartile of kurtosis among attributes of the numeric type.
0.78
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.
-0.96
First quartile of skewness among attributes of the numeric type.
0.52
First quartile of standard deviation of attributes of the numeric type.
Second quartile (Median) of entropy among attributes.
-1.31
Second quartile (Median) of kurtosis among attributes of the numeric type.
3.38
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.
-0.43
Second quartile (Median) of skewness among attributes of the numeric type.
1.17
Second quartile (Median) of standard deviation of attributes of the numeric type.
Third quartile of entropy among attributes.
0.57
Third quartile of kurtosis among attributes of the numeric type.
10.66
Third quartile of means among attributes of the numeric type.
Third quartile of mutual information between the nominal attributes and the target attribute.
0.04
Third quartile of skewness among attributes of the numeric type.
3.51
Third quartile of standard deviation of attributes of the numeric type.
0.69
Average class difference between consecutive instances.
80.36
Mean of means among attributes of the numeric type.
Entropy of the target attribute values.
28
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.
10.17
Maximum kurtosis among attributes of the numeric type.
11175.72
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.
3.15
Maximum skewness among attributes of the numeric type.
8893.67
Maximum standard deviation of attributes of the numeric type.
Average entropy of the attributes.
-0.45
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.
-0.37
Mean skewness among attributes of the numeric type.
59.16
Mean standard deviation of attributes of the numeric type.
Minimal entropy among attributes.
-2.36
Minimum kurtosis among attributes of the numeric type.
-1.64
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.
-2.63
Minimum skewness among attributes of the numeric type.
0.01
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
Define a new task