Data
QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3216

QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL3216

deactivated ARFF Publicly available Visibility: public Uploaded 15-07-2016 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: CHEMBL3216 (TID: 12240), and it has 23 rows and 372 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.

374 features

pXC50 (target)numeric20 unique values
0 missing
molecule_id (row identifier)nominal23 unique values
0 missing
BLTD48numeric18 unique values
0 missing
BIC4numeric18 unique values
0 missing
BLTF96numeric18 unique values
0 missing
BIC5numeric18 unique values
0 missing
C.024numeric5 unique values
0 missing
GATS1mnumeric18 unique values
0 missing
CATS2D_03_ALnumeric8 unique values
0 missing
GATS4enumeric17 unique values
0 missing
CATS2D_03_DPnumeric2 unique values
0 missing
LOCnumeric15 unique values
0 missing
CATS2D_03_PLnumeric3 unique values
0 missing
MATS4enumeric17 unique values
0 missing
CATS2D_04_PNnumeric2 unique values
0 missing
MATS4snumeric18 unique values
0 missing
CATS2D_05_APnumeric4 unique values
0 missing
MATS5snumeric18 unique values
0 missing
CATS2D_05_DPnumeric3 unique values
0 missing
P_VSA_LogP_1numeric8 unique values
0 missing
Chi1_EA.dm.numeric14 unique values
0 missing
P_VSA_m_4numeric6 unique values
0 missing
CIC5numeric18 unique values
0 missing
P_VSA_MR_7numeric7 unique values
0 missing
D.Dtr06numeric9 unique values
0 missing
SIC5numeric18 unique values
0 missing
Eig04_AEA.bo.numeric13 unique values
0 missing
SsCH3numeric17 unique values
0 missing
Eig04_AEA.ed.numeric11 unique values
0 missing
X0Avnumeric17 unique values
0 missing
Eig04_EA.bo.numeric13 unique values
0 missing
X2Avnumeric17 unique values
0 missing
Eig04_EA.ed.numeric11 unique values
0 missing
AACnumeric17 unique values
0 missing
Eta_beta_Anumeric15 unique values
0 missing
ATS2mnumeric18 unique values
0 missing
Eta_betaPnumeric9 unique values
0 missing
ATS3mnumeric18 unique values
0 missing
Eta_betaP_Anumeric14 unique values
0 missing
ATS4mnumeric16 unique values
0 missing
Eta_betaS_Anumeric16 unique values
0 missing
ATS7mnumeric17 unique values
0 missing
Eta_F_Anumeric17 unique values
0 missing
ATS8mnumeric16 unique values
0 missing
Eta_FLnumeric14 unique values
0 missing
ATS8vnumeric17 unique values
0 missing
Eta_FL_Anumeric17 unique values
0 missing
BBInumeric13 unique values
0 missing
Eta_sh_ynumeric18 unique values
0 missing
BIC1numeric17 unique values
0 missing
GATS1vnumeric18 unique values
0 missing
BIC2numeric18 unique values
0 missing
GATS3vnumeric18 unique values
0 missing
BIC3numeric17 unique values
0 missing
GATS4snumeric18 unique values
0 missing
C.005numeric4 unique values
0 missing
GATS4vnumeric17 unique values
0 missing
CATS2D_02_ALnumeric6 unique values
0 missing
GATS6snumeric18 unique values
0 missing
CATS2D_06_ALnumeric7 unique values
0 missing
GATS7enumeric18 unique values
0 missing
CATS2D_07_ALnumeric8 unique values
0 missing
GATS7snumeric18 unique values
0 missing
Chi0_AEA.bo.numeric15 unique values
0 missing
GGI2numeric10 unique values
0 missing
Chi0_AEA.dm.numeric15 unique values
0 missing
GNarnumeric15 unique values
0 missing
Chi0_AEA.ed.numeric15 unique values
0 missing
H.numeric15 unique values
0 missing
Chi0_AEA.ri.numeric15 unique values
0 missing
HNarnumeric15 unique values
0 missing
Chi0_EAnumeric15 unique values
0 missing
IC1numeric18 unique values
0 missing
Chi0_EA.ri.numeric18 unique values
0 missing
JGI2numeric14 unique values
0 missing
Chi1_AEA.bo.numeric15 unique values
0 missing
JGI6numeric11 unique values
0 missing
Chi1_AEA.dm.numeric15 unique values
0 missing
MATS4mnumeric17 unique values
0 missing
Chi1_AEA.ed.numeric15 unique values
0 missing
MATS4vnumeric18 unique values
0 missing
Chi1_AEA.ri.numeric15 unique values
0 missing
MATS6enumeric18 unique values
0 missing
Chi1_EAnumeric15 unique values
0 missing
MATS7enumeric18 unique values
0 missing
Chi1_EA.ri.numeric18 unique values
0 missing
MATS7snumeric17 unique values
0 missing
CIC2numeric18 unique values
0 missing
MCDnumeric8 unique values
0 missing
CIC3numeric18 unique values
0 missing
Minumeric15 unique values
0 missing
CIC4numeric18 unique values
0 missing
MLOGPnumeric18 unique values
0 missing
CIDnumeric15 unique values
0 missing
Mpnumeric14 unique values
0 missing
Eig02_EA.bo.numeric11 unique values
0 missing
MPC05numeric14 unique values
0 missing
Eig03_AEA.bo.numeric11 unique values
0 missing
MPC07numeric15 unique values
0 missing
Eig03_AEA.ed.numeric11 unique values
0 missing
MPC08numeric15 unique values
0 missing
Eig03_AEA.ri.numeric14 unique values
0 missing
MPC09numeric15 unique values
0 missing
Eig03_EAnumeric10 unique values
0 missing
MPC10numeric15 unique values
0 missing
Eig03_EA.bo.numeric11 unique values
0 missing
Mvnumeric14 unique values
0 missing
Eig03_EA.ed.numeric11 unique values
0 missing
N.079numeric2 unique values
0 missing
Eig03_EA.ri.numeric14 unique values
0 missing
NaaCHnumeric5 unique values
0 missing
Eig04_AEA.dm.numeric14 unique values
0 missing
NaasCnumeric4 unique values
0 missing
Eig04_AEA.ri.numeric17 unique values
0 missing
nABnumeric6 unique values
0 missing
Eig04_EAnumeric15 unique values
0 missing
nBMnumeric6 unique values
0 missing
Eig04_EA.ri.numeric17 unique values
0 missing
nBnznumeric4 unique values
0 missing
Eig05_AEA.bo.numeric15 unique values
0 missing
nCarnumeric6 unique values
0 missing
Eig05_AEA.dm.numeric17 unique values
0 missing
nCb.numeric5 unique values
0 missing
Eig05_AEA.ed.numeric15 unique values
0 missing
nCbHnumeric6 unique values
0 missing
Eig05_AEA.ri.numeric17 unique values
0 missing
nCICnumeric5 unique values
0 missing
Eig05_EAnumeric14 unique values
0 missing
nCIRnumeric6 unique values
0 missing
Eig05_EA.bo.numeric15 unique values
0 missing
nCsp2numeric7 unique values
0 missing
Eig05_EA.ed.numeric15 unique values
0 missing
nN.numeric2 unique values
0 missing
Eig05_EA.ri.numeric18 unique values
0 missing
nNqnumeric2 unique values
0 missing
Eig06_AEA.bo.numeric15 unique values
0 missing
nR06numeric5 unique values
0 missing
Eig06_AEA.ed.numeric15 unique values
0 missing
NRSnumeric5 unique values
0 missing
Eig06_EA.bo.numeric15 unique values
0 missing
NssssN.numeric2 unique values
0 missing
Eig06_EA.ed.numeric15 unique values
0 missing
PCDnumeric15 unique values
0 missing
Eig07_AEA.bo.numeric15 unique values
0 missing
PCRnumeric15 unique values
0 missing
Eig07_AEA.dm.numeric17 unique values
0 missing
piIDnumeric15 unique values
0 missing
Eig07_AEA.ed.numeric15 unique values
0 missing
piPC03numeric13 unique values
0 missing
Eig07_EA.bo.numeric14 unique values
0 missing
piPC04numeric15 unique values
0 missing
Eig08_AEA.bo.numeric15 unique values
0 missing
piPC05numeric15 unique values
0 missing
Eig08_AEA.ed.numeric15 unique values
0 missing
piPC06numeric15 unique values
0 missing
Eig08_EA.bo.numeric15 unique values
0 missing
piPC07numeric15 unique values
0 missing
Eig08_EA.ed.numeric15 unique values
0 missing
piPC08numeric15 unique values
0 missing
Eig09_AEA.bo.numeric14 unique values
0 missing
piPC09numeric15 unique values
0 missing
Eig09_AEA.dm.numeric18 unique values
0 missing
piPC10numeric15 unique values
0 missing
Eig09_AEA.ed.numeric15 unique values
0 missing
P_VSA_e_2numeric17 unique values
0 missing
Eig09_AEA.ri.numeric18 unique values
0 missing
P_VSA_i_2numeric17 unique values
0 missing
Eig09_EAnumeric15 unique values
0 missing
P_VSA_LogP_5numeric9 unique values
0 missing
Eig09_EA.bo.numeric15 unique values
0 missing
P_VSA_MR_6numeric11 unique values
0 missing
Eig09_EA.ed.numeric15 unique values
0 missing
P_VSA_p_3numeric17 unique values
0 missing
Eig09_EA.ri.numeric18 unique values
0 missing
P_VSA_s_4numeric9 unique values
0 missing
Eig10_AEA.bo.numeric12 unique values
0 missing
P_VSA_v_3numeric17 unique values
0 missing
Eig10_AEA.dm.numeric18 unique values
0 missing
PW3numeric13 unique values
0 missing
Eig10_AEA.ed.numeric15 unique values
0 missing
PW5numeric11 unique values
0 missing
Eig10_AEA.ri.numeric15 unique values
0 missing
RBFnumeric16 unique values
0 missing
Eig10_EAnumeric15 unique values
0 missing
Rperimnumeric7 unique values
0 missing
Eig10_EA.bo.numeric15 unique values
0 missing
SaaCHnumeric8 unique values
0 missing
Eig10_EA.ed.numeric15 unique values
0 missing
SM13_AEA.dm.numeric11 unique values
0 missing
Eig10_EA.ri.numeric16 unique values
0 missing
SM14_AEA.ri.numeric13 unique values
0 missing
Eig11_AEA.bo.numeric13 unique values
0 missing
SpDiam_EA.bo.numeric11 unique values
0 missing
Eig11_AEA.dm.numeric16 unique values
0 missing
SpMAD_EA.bo.numeric15 unique values
0 missing
Eig11_AEA.ed.numeric14 unique values
0 missing
SpMax1_Bh.v.numeric16 unique values
0 missing
Eig11_AEA.ri.numeric17 unique values
0 missing
SssssN.numeric11 unique values
0 missing
Eig11_EAnumeric15 unique values
0 missing
TRSnumeric7 unique values
0 missing
Eig11_EA.bo.numeric15 unique values
0 missing
Ucnumeric6 unique values
0 missing
Eig11_EA.ed.numeric15 unique values
0 missing
X0Anumeric14 unique values
0 missing
Eig11_EA.ri.numeric17 unique values
0 missing
X1Anumeric12 unique values
0 missing
Eig12_AEA.bo.numeric12 unique values
0 missing
X2Anumeric13 unique values
0 missing
Eig12_AEA.dm.numeric16 unique values
0 missing
X3Anumeric13 unique values
0 missing
Eig12_AEA.ed.numeric12 unique values
0 missing
X4Anumeric14 unique values
0 missing
Eig12_AEA.ri.numeric17 unique values
0 missing
X5numeric15 unique values
0 missing
Eig12_EAnumeric15 unique values
0 missing
X5Anumeric14 unique values
0 missing
Eig12_EA.bo.numeric14 unique values
0 missing
X5solnumeric15 unique values
0 missing
Eig12_EA.ed.numeric15 unique values
0 missing
ZM2Kupnumeric18 unique values
0 missing
Eig12_EA.ri.numeric17 unique values
0 missing
Eta_betanumeric16 unique values
0 missing
Eig13_AEA.bo.numeric15 unique values
0 missing
PDInumeric17 unique values
0 missing
Eig13_AEA.dm.numeric17 unique values
0 missing
X3Avnumeric17 unique values
0 missing
Eig13_AEA.ed.numeric11 unique values
0 missing
X4Avnumeric17 unique values
0 missing
Eig13_AEA.ri.numeric15 unique values
0 missing
X5Avnumeric17 unique values
0 missing
Eig13_EAnumeric11 unique values
0 missing
ZM1Kupnumeric18 unique values
0 missing
Eig13_EA.bo.numeric12 unique values
0 missing
ZM1Madnumeric18 unique values
0 missing
Eig13_EA.ed.numeric14 unique values
0 missing
Eig13_EA.ri.numeric13 unique values
0 missing
Eig14_AEA.bo.numeric13 unique values
0 missing
Eig14_AEA.dm.numeric14 unique values
0 missing
Eig14_AEA.ed.numeric12 unique values
0 missing
Eig14_AEA.ri.numeric15 unique values
0 missing
Eig14_EAnumeric12 unique values
0 missing
Eig14_EA.bo.numeric12 unique values
0 missing
Eig14_EA.ed.numeric13 unique values
0 missing
Eig14_EA.ri.numeric13 unique values
0 missing
Eig15_AEA.bo.numeric12 unique values
0 missing
Eig15_AEA.dm.numeric12 unique values
0 missing
Eig15_AEA.ed.numeric11 unique values
0 missing
Eta_betaSnumeric15 unique values
0 missing
Eta_epsi_Anumeric18 unique values
0 missing
GATS1inumeric18 unique values
0 missing
GGI6numeric11 unique values
0 missing
GGI7numeric11 unique values
0 missing
GMTIVnumeric18 unique values
0 missing
IC0numeric17 unique values
0 missing
IC2numeric18 unique values
0 missing
IC3numeric18 unique values
0 missing
IC4numeric18 unique values
0 missing
IC5numeric18 unique values
0 missing
IVDMnumeric15 unique values
0 missing
MATS1inumeric17 unique values
0 missing
MATS1vnumeric18 unique values
0 missing
MATS6inumeric18 unique values
0 missing
MPC01numeric14 unique values
0 missing
MPC02numeric13 unique values
0 missing
MPC03numeric15 unique values
0 missing
MPC04numeric14 unique values
0 missing
MPC06numeric15 unique values
0 missing
MWC01numeric14 unique values
0 missing
MWC02numeric15 unique values
0 missing
MWC03numeric15 unique values
0 missing
MWC04numeric14 unique values
0 missing
MWC05numeric15 unique values
0 missing
MWC06numeric15 unique values
0 missing
MWC07numeric15 unique values
0 missing
MWC08numeric15 unique values
0 missing
MWC09numeric15 unique values
0 missing
MWC10numeric15 unique values
0 missing
nBOnumeric14 unique values
0 missing
NsCH3numeric5 unique values
0 missing
piPC01numeric12 unique values
0 missing
piPC02numeric15 unique values
0 missing
Polnumeric15 unique values
0 missing
P_VSA_LogP_3numeric9 unique values
0 missing
P_VSA_m_2numeric18 unique values
0 missing
Qindexnumeric9 unique values
0 missing
Ramnumeric8 unique values
0 missing
RDSQnumeric15 unique values
0 missing
SCBOnumeric12 unique values
0 missing
SIC1numeric18 unique values
0 missing
SIC2numeric16 unique values
0 missing
SIC3numeric17 unique values
0 missing
SIC4numeric18 unique values
0 missing
SM02_AEA.bo.numeric15 unique values
0 missing
SM02_AEA.ed.numeric15 unique values
0 missing
SM02_EAnumeric13 unique values
0 missing
SM02_EA.bo.numeric15 unique values
0 missing
SM02_EA.ed.numeric15 unique values
0 missing
SM02_EA.ri.numeric17 unique values
0 missing
SM03_AEA.bo.numeric15 unique values
0 missing
SM03_AEA.dm.numeric15 unique values
0 missing
SM03_AEA.ed.numeric14 unique values
0 missing
SM03_AEA.ri.numeric15 unique values
0 missing
SM04_AEA.bo.numeric15 unique values
0 missing
SM04_AEA.dm.numeric15 unique values
0 missing
SM04_AEA.ed.numeric15 unique values
0 missing
SM04_AEA.ri.numeric15 unique values
0 missing
SM04_EA.bo.numeric15 unique values
0 missing
SM05_AEA.bo.numeric15 unique values
0 missing
SM05_AEA.dm.numeric15 unique values
0 missing
SM05_AEA.ri.numeric15 unique values
0 missing
SM06_AEA.bo.numeric15 unique values
0 missing
SM06_AEA.dm.numeric15 unique values
0 missing
SM06_AEA.ri.numeric15 unique values
0 missing
SM06_EA.bo.numeric15 unique values
0 missing
SM07_AEA.dm.numeric11 unique values
0 missing
SM07_AEA.ri.numeric15 unique values
0 missing
SM08_AEA.dm.numeric12 unique values
0 missing
SM08_AEA.ri.numeric14 unique values
0 missing
SM09_AEA.ri.numeric13 unique values
0 missing
SM11_AEA.bo.numeric10 unique values
0 missing
SM12_AEA.bo.numeric15 unique values
0 missing
SM12_AEA.dm.numeric11 unique values
0 missing
SM12_AEA.ri.numeric11 unique values
0 missing
SM13_AEA.bo.numeric14 unique values
0 missing
SM13_AEA.ri.numeric11 unique values
0 missing
SM14_AEA.dm.numeric15 unique values
0 missing
SM15_AEA.dm.numeric15 unique values
0 missing
SM15_AEA.ri.numeric15 unique values
0 missing
SNarnumeric15 unique values
0 missing
SpAD_AEA.bo.numeric15 unique values
0 missing
SpAD_AEA.dm.numeric18 unique values
0 missing
SpAD_AEA.ed.numeric15 unique values
0 missing
SpAD_AEA.ri.numeric18 unique values
0 missing
SpAD_EAnumeric15 unique values
0 missing
SpAD_EA.bo.numeric15 unique values
0 missing
SpAD_EA.ed.numeric15 unique values
0 missing
SpAD_EA.ri.numeric18 unique values
0 missing
SpMAD_AEA.bo.numeric13 unique values
0 missing
SpMAD_AEA.ri.numeric17 unique values
0 missing
SpMAD_EAnumeric15 unique values
0 missing
SpMax2_Bh.m.numeric14 unique values
0 missing
SpMax2_Bh.p.numeric16 unique values
0 missing
SpMax3_Bh.p.numeric17 unique values
0 missing
SpMaxA_AEA.bo.numeric13 unique values
0 missing
SpMaxA_AEA.ed.numeric13 unique values
0 missing
SpMaxA_AEA.ri.numeric15 unique values
0 missing
SpMaxA_EAnumeric13 unique values
0 missing
SpMaxA_EA.ri.numeric16 unique values
0 missing
SRW02numeric14 unique values
0 missing
SRW04numeric15 unique values
0 missing
SRW06numeric15 unique values
0 missing
SRW08numeric15 unique values
0 missing
SRW10numeric15 unique values
0 missing
TPCnumeric15 unique values
0 missing
TWCnumeric15 unique values
0 missing
Uinumeric7 unique values
0 missing
Vindexnumeric14 unique values
0 missing
Wapnumeric15 unique values
0 missing
X1numeric15 unique values
0 missing
X3numeric15 unique values
0 missing
X3solnumeric15 unique values
0 missing
X4numeric15 unique values
0 missing
X4solnumeric15 unique values
0 missing
Xindexnumeric14 unique values
0 missing
XMODnumeric18 unique values
0 missing
Xtnumeric15 unique values
0 missing
Yindexnumeric15 unique values
0 missing
ZM1numeric15 unique values
0 missing
ZM2numeric15 unique values
0 missing
ZM2Pernumeric18 unique values
0 missing
AMWnumeric17 unique values
0 missing
ARRnumeric7 unique values
0 missing
BLTA96numeric18 unique values
0 missing

62 properties

23
Number of instances (rows) of the dataset.
374
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.
373
Number of numeric attributes.
1
Number of nominal attributes.
1.91
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.
161.6
Mean of means among attributes of the numeric type.
-0.2
First quartile of skewness among attributes of the numeric type.
Average mutual information between the nominal attributes and the target attribute.
0.41
First quartile of standard deviation of attributes of the numeric type.
0.07
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.
1.16
Second quartile (Median) of kurtosis among attributes of the numeric type.
16.26
Number of attributes divided by the number of instances.
0.59
Mean skewness among attributes of the numeric type.
2.32
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.
360.02
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.
0.64
Second quartile (Median) of skewness among attributes of the numeric type.
Number of instances belonging to the most frequent class.
Maximum entropy among attributes.
-1.74
Minimum kurtosis among attributes of the numeric type.
0
Percentage of binary attributes.
0.85
Second quartile (Median) of standard deviation of attributes of the numeric type.
21.61
Maximum kurtosis among attributes of the numeric type.
-1.42
Minimum of means among attributes of the numeric type.
0
Percentage of instances having missing values.
Third quartile of entropy among attributes.
41234.26
Maximum of means among attributes of the numeric type.
Minimal mutual information between the nominal attributes and the target attribute.
0
Percentage of missing values.
2.65
Third quartile of kurtosis among attributes of the numeric type.
Maximum mutual information between the nominal attributes and the target attribute.
The minimal number of distinct values among attributes of the nominal type.
99.73
Percentage of numeric attributes.
5.48
Third quartile of means among attributes of the numeric type.
The maximum number of distinct values among attributes of the nominal type.
-2.46
Minimum skewness among attributes of the numeric type.
0.27
Percentage of nominal attributes.
Third quartile of mutual information between the nominal attributes and the target attribute.
4.59
Maximum skewness among attributes of the numeric type.
0.01
Minimum standard deviation of attributes of the numeric type.
First quartile of entropy among attributes.
1.3
Third quartile of skewness among attributes of the numeric type.
100849.76
Maximum standard deviation of attributes of the numeric type.
Percentage of instances belonging to the least frequent class.
-0.22
First quartile of kurtosis among attributes of the numeric type.
2.23
Third quartile of standard deviation of attributes of the numeric type.
Average entropy of the attributes.
Number of instances belonging to the least frequent class.
0.68
First quartile of means among attributes of the numeric type.
Standard deviation of the number of distinct values among attributes of the nominal type.

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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